Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-19493.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= 19495. 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 8-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # apf/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solve nt=methanol) ---------------------------------------------------------------------- 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=3,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 0.73282 -1.7537 2.57393 F -3.56767 -1.04564 1.76782 F -7.01802 -1.09259 -1.39226 O -0.86865 0.23999 -1.28576 N -2.0828 2.03664 0.69362 N 1.53693 -1.03829 0.24761 N -1.77107 2.73023 -0.42232 N -3.44087 3.75639 0.6967 N 8.60554 1.02913 -1.65562 C -1.55025 -0.22959 -0.15393 C -0.89356 -1.58762 0.25466 C -1.39704 0.79721 0.99292 C -3.03409 -0.46261 -0.47036 C -0.80177 -2.53584 -0.94377 C 0.46649 -1.41364 0.8747 C -3.96832 -0.85754 0.48725 C -3.51612 -0.29412 -1.77049 C 2.63607 -0.98863 1.07426 C -5.3077 -1.0751 0.21017 C -4.85163 -0.50125 -2.10004 C -3.08173 2.66111 1.34165 C 2.38587 -1.34296 2.37743 C -5.72901 -0.88845 -1.09859 C 3.92691 -0.56811 0.51014 C -2.61552 3.74935 -0.37446 C 5.11507 -0.62149 1.25279 C 3.97709 -0.09718 -0.80965 C 6.31752 -0.21161 0.70098 C 5.17574 0.31432 -1.37069 C 6.35686 0.2616 -0.61841 C 7.59673 0.68488 -1.19127 H -1.54664 -2.02887 1.01512 H -0.3327 1.01107 1.12192 H -1.80415 0.41176 1.92796 H -0.13583 -2.11533 -1.69838 H -1.78807 -2.69257 -1.38818 H -0.40686 -3.50485 -0.62714 H -1.0245 1.20267 -1.34213 H -2.80372 0.00023 -2.53306 H -5.99618 -1.37913 0.98933 H -5.21502 -0.36756 -3.11263 H -3.50352 2.28929 2.26532 H 3.06793 -1.37887 3.21461 H -2.62614 4.51226 -1.14052 H 5.10708 -0.99563 2.27177 H 3.05647 -0.06034 -1.38183 H 7.23287 -0.25765 1.2816 H 5.20672 0.67944 -2.39199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7533 estimate D2E/DX2 ! ! R2 R(1,22) 1.7146 estimate D2E/DX2 ! ! R3 R(2,16) 1.3549 estimate D2E/DX2 ! ! R4 R(3,23) 1.3377 estimate D2E/DX2 ! ! R5 R(4,10) 1.4022 estimate D2E/DX2 ! ! R6 R(4,38) 0.9768 estimate D2E/DX2 ! ! R7 R(5,7) 1.3504 estimate D2E/DX2 ! ! R8 R(5,12) 1.4478 estimate D2E/DX2 ! ! R9 R(5,21) 1.3445 estimate D2E/DX2 ! ! R10 R(6,15) 1.2961 estimate D2E/DX2 ! ! R11 R(6,18) 1.3762 estimate D2E/DX2 ! ! R12 R(7,25) 1.3244 estimate D2E/DX2 ! ! R13 R(8,21) 1.3208 estimate D2E/DX2 ! ! R14 R(8,25) 1.3523 estimate D2E/DX2 ! ! R15 R(9,31) 1.1627 estimate D2E/DX2 ! ! R16 R(10,11) 1.5628 estimate D2E/DX2 ! ! R17 R(10,12) 1.5469 estimate D2E/DX2 ! ! R18 R(10,13) 1.535 estimate D2E/DX2 ! ! R19 R(11,14) 1.5309 estimate D2E/DX2 ! ! R20 R(11,15) 1.5048 estimate D2E/DX2 ! ! R21 R(11,32) 1.0952 estimate D2E/DX2 ! ! R22 R(12,33) 1.0932 estimate D2E/DX2 ! ! R23 R(12,34) 1.0902 estimate D2E/DX2 ! ! R24 R(13,16) 1.3949 estimate D2E/DX2 ! ! R25 R(13,17) 1.3968 estimate D2E/DX2 ! ! R26 R(14,35) 1.0907 estimate D2E/DX2 ! ! R27 R(14,36) 1.0931 estimate D2E/DX2 ! ! R28 R(14,37) 1.0932 estimate D2E/DX2 ! ! R29 R(16,19) 1.3849 estimate D2E/DX2 ! ! R30 R(17,20) 1.3911 estimate D2E/DX2 ! ! R31 R(17,39) 1.0843 estimate D2E/DX2 ! ! R32 R(18,22) 1.3735 estimate D2E/DX2 ! ! R33 R(18,24) 1.4701 estimate D2E/DX2 ! ! R34 R(19,23) 1.3875 estimate D2E/DX2 ! ! R35 R(19,40) 1.0833 estimate D2E/DX2 ! ! R36 R(20,23) 1.3866 estimate D2E/DX2 ! ! R37 R(20,41) 1.0841 estimate D2E/DX2 ! ! R38 R(21,42) 1.0814 estimate D2E/DX2 ! ! R39 R(22,43) 1.0804 estimate D2E/DX2 ! ! R40 R(24,26) 1.4022 estimate D2E/DX2 ! ! R41 R(24,27) 1.4022 estimate D2E/DX2 ! ! R42 R(25,44) 1.0812 estimate D2E/DX2 ! ! R43 R(26,28) 1.3851 estimate D2E/DX2 ! ! R44 R(26,45) 1.0855 estimate D2E/DX2 ! ! R45 R(27,29) 1.386 estimate D2E/DX2 ! ! R46 R(27,46) 1.0846 estimate D2E/DX2 ! ! R47 R(28,30) 1.4022 estimate D2E/DX2 ! ! R48 R(28,47) 1.0849 estimate D2E/DX2 ! ! R49 R(29,30) 1.4013 estimate D2E/DX2 ! ! R50 R(29,48) 1.085 estimate D2E/DX2 ! ! R51 R(30,31) 1.4299 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.3647 estimate D2E/DX2 ! ! A2 A(10,4,38) 107.401 estimate D2E/DX2 ! ! A3 A(7,5,12) 120.0796 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.3446 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.5335 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.2993 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.6019 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5043 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3246 estimate D2E/DX2 ! ! A10 A(4,10,12) 109.1468 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.7525 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9586 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.1579 estimate D2E/DX2 ! ! A14 A(12,10,13) 110.4464 estimate D2E/DX2 ! ! A15 A(10,11,14) 111.0228 estimate D2E/DX2 ! ! A16 A(10,11,15) 112.7696 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.3235 estimate D2E/DX2 ! ! A18 A(14,11,15) 109.8749 estimate D2E/DX2 ! ! A19 A(14,11,32) 109.2534 estimate D2E/DX2 ! ! A20 A(15,11,32) 107.4233 estimate D2E/DX2 ! ! A21 A(5,12,10) 111.5964 estimate D2E/DX2 ! ! A22 A(5,12,33) 108.5461 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.6437 estimate D2E/DX2 ! ! A24 A(10,12,33) 108.285 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.3565 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3603 estimate D2E/DX2 ! ! A27 A(10,13,16) 123.2902 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.4754 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.2321 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.8393 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6689 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.1158 estimate D2E/DX2 ! ! A33 A(35,14,36) 108.9597 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.756 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.4574 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.5542 estimate D2E/DX2 ! ! A37 A(1,15,11) 120.9441 estimate D2E/DX2 ! ! A38 A(6,15,11) 125.4898 estimate D2E/DX2 ! ! A39 A(2,16,13) 119.347 estimate D2E/DX2 ! ! A40 A(2,16,19) 116.9531 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.6999 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.2666 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.4269 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3043 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5272 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.7576 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.7139 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.4668 estimate D2E/DX2 ! ! A49 A(16,19,40) 120.9858 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.5474 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5531 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.6497 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7972 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5981 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.8058 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.5952 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.2531 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.7865 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.9595 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.6287 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.5903 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.7809 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9984 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.2521 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.7495 estimate D2E/DX2 ! ! A66 A(7,25,8) 114.9484 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.5758 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.475 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.8888 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.269 estimate D2E/DX2 ! ! A71 A(28,26,45) 118.8398 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.776 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5287 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.6952 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.9395 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4433 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6167 estimate D2E/DX2 ! ! A78 A(27,29,30) 120.0307 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.3729 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.5964 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.6146 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0781 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.3072 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9247 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9732 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.3647 estimate D2E/DX2 ! ! D2 D(22,1,15,11) 179.1756 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2842 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4049 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -158.824 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -39.6933 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 82.1099 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 177.9968 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 0.1196 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -57.4129 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 61.8436 estimate D2E/DX2 ! ! D12 D(7,5,12,34) -179.886 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 119.9515 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -120.792 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -2.5217 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -0.4217 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 179.8854 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -178.0046 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 2.3024 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.3354 estimate D2E/DX2 ! ! D21 D(18,6,15,11) -179.0829 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.1104 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.5018 estimate D2E/DX2 ! ! D24 D(5,7,25,8) 0.2187 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.8911 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 0.5137 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -179.8077 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4619 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8728 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -51.0293 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.7714 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.7574 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -169.6371 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.8364 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 71.6348 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.057 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.1423 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -49.6711 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 66.9407 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -52.4705 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -172.741 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -175.5786 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 65.0102 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -55.2603 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -55.0473 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -174.4586 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 65.271 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -176.2884 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 4.2922 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 65.758 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -113.6614 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -55.251 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 125.3296 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.2772 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -56.0724 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.9753 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -61.1604 estimate D2E/DX2 ! ! D58 D(15,11,14,36) 178.49 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 58.5871 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.775 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 60.8754 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -59.0275 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 111.2592 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.0795 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -124.3084 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 54.353 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -5.5614 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 173.0999 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.2517 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7424 estimate D2E/DX2 ! ! D71 D(17,13,16,2) 179.6939 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.3003 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.6944 estimate D2E/DX2 ! ! D74 D(10,13,17,39) 0.2302 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.2355 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.2288 estimate D2E/DX2 ! ! D77 D(2,16,19,23) -179.8591 estimate D2E/DX2 ! ! D78 D(2,16,19,40) 0.1557 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.1351 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.85 estimate D2E/DX2 ! ! D81 D(13,17,20,23) -0.0143 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9992 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.4348 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.55 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1666 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.49 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.7424 estimate D2E/DX2 ! ! D88 D(24,18,22,43) 0.0859 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -173.4462 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 6.6223 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 6.994 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -172.9375 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9815 estimate D2E/DX2 ! ! D94 D(16,19,23,20) 0.1086 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.0334 estimate D2E/DX2 ! ! D96 D(40,19,23,20) -179.9064 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.9619 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1663 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0529 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.8188 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5973 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 0.973 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3345 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0952 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.6426 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2563 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2911 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8099 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1479 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8923 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2898 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4546 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0622 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.8799 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.9589 estimate D2E/DX2 ! ! D116 D(46,27,29,48) 0.0168 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0867 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9688 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6598 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2223 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.1293 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.9889 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9282 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0463 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 0.732818 -1.753702 2.573930 2 9 0 -3.567668 -1.045637 1.767815 3 9 0 -7.018016 -1.092594 -1.392261 4 8 0 -0.868647 0.239988 -1.285761 5 7 0 -2.082802 2.036636 0.693621 6 7 0 1.536927 -1.038291 0.247612 7 7 0 -1.771067 2.730233 -0.422321 8 7 0 -3.440867 3.756390 0.696701 9 7 0 8.605539 1.029128 -1.655616 10 6 0 -1.550246 -0.229590 -0.153925 11 6 0 -0.893559 -1.587621 0.254663 12 6 0 -1.397036 0.797212 0.992919 13 6 0 -3.034085 -0.462608 -0.470363 14 6 0 -0.801771 -2.535841 -0.943774 15 6 0 0.466490 -1.413638 0.874697 16 6 0 -3.968321 -0.857535 0.487252 17 6 0 -3.516124 -0.294122 -1.770490 18 6 0 2.636074 -0.988629 1.074258 19 6 0 -5.307701 -1.075103 0.210171 20 6 0 -4.851627 -0.501246 -2.100036 21 6 0 -3.081725 2.661106 1.341652 22 6 0 2.385872 -1.342956 2.377427 23 6 0 -5.729012 -0.888454 -1.098595 24 6 0 3.926910 -0.568107 0.510142 25 6 0 -2.615520 3.749350 -0.374456 26 6 0 5.115071 -0.621494 1.252794 27 6 0 3.977086 -0.097178 -0.809646 28 6 0 6.317525 -0.211613 0.700984 29 6 0 5.175743 0.314323 -1.370692 30 6 0 6.356863 0.261601 -0.618414 31 6 0 7.596733 0.684881 -1.191268 32 1 0 -1.546643 -2.028874 1.015117 33 1 0 -0.332699 1.011075 1.121916 34 1 0 -1.804148 0.411761 1.927955 35 1 0 -0.135827 -2.115329 -1.698375 36 1 0 -1.788074 -2.692572 -1.388181 37 1 0 -0.406859 -3.504847 -0.627142 38 1 0 -1.024503 1.202669 -1.342131 39 1 0 -2.803716 0.000234 -2.533062 40 1 0 -5.996179 -1.379127 0.989333 41 1 0 -5.215018 -0.367556 -3.112632 42 1 0 -3.503521 2.289288 2.265324 43 1 0 3.067926 -1.378869 3.214611 44 1 0 -2.626139 4.512257 -1.140519 45 1 0 5.107084 -0.995632 2.271768 46 1 0 3.056465 -0.060341 -1.381833 47 1 0 7.232870 -0.257654 1.281601 48 1 0 5.206720 0.679444 -2.391992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432308 0.000000 3 F 8.731733 4.679016 0.000000 4 O 4.629979 4.273391 6.293001 0.000000 5 N 5.082316 3.585962 6.204782 2.935995 0.000000 6 N 2.563232 5.326158 8.710866 3.126022 4.770381 7 N 5.945808 4.720346 6.563937 2.785895 1.350401 8 N 7.162733 4.921669 6.377492 4.786602 2.191325 9 N 9.360178 12.814503 15.769164 9.514186 10.989751 10 C 3.869947 2.903276 5.672280 1.402189 2.477444 11 C 2.837549 3.119973 6.361319 2.390331 3.839560 12 C 3.680086 2.950966 6.391859 2.404595 1.447766 13 C 5.012405 2.373621 4.137449 2.418189 2.916508 14 C 3.916752 4.150134 6.397328 2.797616 5.022912 15 C 1.753273 4.148194 7.826877 3.030619 4.293724 16 C 5.220924 1.354897 3.590050 3.735788 3.460346 17 C 6.249629 3.617601 3.611629 2.743970 3.682212 18 C 2.541011 6.242651 9.964737 4.400257 5.618265 19 C 6.521942 2.335559 2.343773 4.865437 4.507396 20 C 7.389224 4.111591 2.354544 4.132384 4.681000 21 C 5.963202 3.762672 6.087605 4.202716 1.344527 22 C 1.714618 5.992050 10.134414 5.149422 5.850290 23 C 7.482736 3.593386 1.337701 4.993151 5.006300 24 C 3.983350 7.614360 11.121404 5.184173 6.552480 25 C 7.084344 5.337397 6.622863 4.024632 2.087574 26 C 4.715022 8.708335 12.426989 6.556775 7.693355 27 C 4.971713 8.029084 11.055431 4.880727 6.598122 28 C 6.088918 9.977513 13.527544 7.469415 8.695986 29 C 6.290974 9.388661 12.274675 6.045444 7.740428 30 C 6.773654 10.290737 13.465514 7.256295 8.723539 31 C 8.199801 11.678815 14.723814 8.477589 9.953564 32 H 2.775168 2.370201 6.050455 3.301735 4.113295 33 H 3.299646 3.887451 7.445802 2.584323 2.073179 34 H 3.397456 2.293394 6.361709 3.351513 2.059477 35 H 4.374690 4.993621 6.964497 2.500959 5.172153 36 H 4.789018 3.979907 5.469208 3.075019 5.175536 37 H 3.822595 4.666288 7.078967 3.830250 5.938117 38 H 5.211894 4.603730 6.418173 0.976844 2.441267 39 H 6.454822 4.491660 4.500669 2.314678 3.883057 40 H 6.923197 2.571948 2.607344 5.838593 5.202826 41 H 8.344767 5.195413 2.595411 4.753684 5.484385 42 H 5.864092 3.372440 6.096452 4.873643 2.133665 43 H 2.450245 6.799660 11.091954 6.194405 6.674658 44 H 8.021344 6.343112 7.125048 4.621921 3.128575 45 H 4.449739 8.689522 12.666987 7.063436 7.961134 46 H 4.890283 7.400691 10.127232 3.937757 5.925950 47 H 6.794038 10.840154 14.523581 8.513141 9.612036 48 H 7.113113 9.862544 12.392891 6.190877 8.031196 6 7 8 9 10 6 N 0.000000 7 N 5.058993 0.000000 8 N 6.925971 2.256865 0.000000 9 N 7.606693 10.587196 12.573275 0.000000 10 C 3.216499 2.980159 4.492889 10.343085 0.000000 11 C 2.491802 4.457824 5.936550 10.036404 1.562828 12 C 3.540154 2.424742 3.608563 10.349881 1.546948 13 C 4.662730 3.433913 4.396300 11.794530 1.534995 14 C 3.021848 5.379868 7.017703 10.085296 2.550073 15 C 1.296131 4.884730 6.482925 8.866437 2.554850 16 C 5.513425 4.304338 4.648697 12.893926 2.579246 17 C 5.491798 3.742928 4.743347 12.194216 2.546001 18 C 1.376203 5.957565 7.719259 6.867173 4.428301 19 C 6.844829 5.233394 5.202413 14.194619 3.868582 20 C 6.827407 4.769385 5.285778 13.551194 3.841909 21 C 6.017841 2.198682 1.320830 12.175348 3.596985 22 C 2.312929 6.458297 7.923324 7.783089 4.810442 23 C 7.391116 5.405328 5.480262 14.472966 4.334581 24 C 2.449901 6.649472 8.545187 5.397336 5.527641 25 C 6.367990 1.324383 1.352266 11.616933 4.124973 26 C 3.739950 7.839578 9.627003 4.833919 6.823408 27 C 2.820969 6.417596 8.493827 4.838058 5.567666 28 C 4.872685 8.679953 10.534291 3.511127 7.914102 29 C 4.205883 7.415807 9.506204 3.515057 6.856770 30 C 5.066705 8.496814 10.485161 2.592572 7.935956 31 C 6.462271 9.619273 11.611512 1.162676 9.250922 32 H 3.328472 4.976514 6.095798 10.933938 2.145716 33 H 2.908575 2.721962 4.168725 9.359867 2.156256 34 H 4.011108 3.301546 3.921910 11.026546 2.193176 35 H 2.782981 5.270844 7.150997 9.289829 2.818141 36 H 4.058090 5.508175 6.976214 11.043087 2.765182 37 H 3.259969 6.385862 7.980183 10.140908 3.501225 38 H 3.756342 1.933096 4.064129 9.636706 1.933806 39 H 5.258504 3.602011 4.994601 11.489109 2.698944 40 H 7.577203 6.060625 5.743587 15.033483 4.732314 41 H 7.571650 5.356759 5.887747 13.967155 4.712063 42 H 6.367893 3.227889 2.148695 12.790274 4.001599 43 H 3.356044 7.316273 8.664591 7.757752 5.830557 44 H 7.075776 2.102990 2.147206 11.770646 4.961454 45 H 4.104272 8.273400 9.906060 5.635884 7.126770 46 H 2.433202 5.658006 7.816845 5.661636 4.770554 47 H 5.841429 9.638553 11.418552 3.488162 8.899699 48 H 4.835856 7.534909 9.684440 3.495211 7.175784 11 12 13 14 15 11 C 0.000000 12 C 2.546751 0.000000 13 C 2.524514 2.531456 0.000000 14 C 1.530947 3.900559 3.083122 0.000000 15 C 1.504807 2.893884 3.868807 2.484887 0.000000 16 C 3.168799 3.099257 1.394916 3.858962 4.486303 17 C 3.556998 3.649380 1.396810 3.616141 4.910351 18 C 3.672715 4.411555 5.900276 4.276108 2.219809 19 C 4.444019 4.405855 2.451042 4.875320 5.822154 20 C 4.731926 4.815243 2.441472 4.677377 6.161482 21 C 4.901153 2.536512 3.611545 6.117975 5.423229 22 C 3.914161 4.561532 6.185536 4.755462 2.438692 23 C 5.069689 5.097246 2.799759 5.197649 6.523338 24 C 4.933721 5.517388 7.030503 5.324122 3.580828 25 C 5.643067 3.474124 4.233791 6.566387 6.141304 26 C 6.167115 6.669917 8.330862 6.595351 4.730725 27 C 5.203591 5.738498 7.028881 5.366800 4.110275 28 C 7.354749 7.785718 9.428025 7.667571 5.975755 29 C 6.564724 7.001519 8.295510 6.635990 5.495879 30 C 7.533293 7.937646 9.419995 7.692697 6.303356 31 C 8.907303 9.255872 10.716843 8.998287 7.714425 32 H 1.095223 2.830130 2.621512 2.156178 2.109725 33 H 2.796411 1.093248 3.464763 4.131309 2.564967 34 H 2.761631 1.090232 2.833583 4.235557 3.097940 35 H 2.160322 4.161323 3.555193 1.090749 2.734201 36 H 2.172558 4.242775 2.714346 1.093095 3.440835 37 H 2.165690 4.702421 4.022700 1.093245 2.718715 38 H 3.217548 2.399090 2.751644 3.766265 3.739311 39 H 3.733818 3.878977 2.126504 3.600736 4.930122 40 H 5.159452 5.088082 3.427057 5.661869 6.463778 41 H 5.612686 5.726187 3.427403 5.374212 7.019445 42 H 5.087738 2.877948 3.908617 6.393718 5.604150 43 H 4.949569 5.441243 7.187010 5.797008 3.499125 44 H 6.492833 4.456884 5.036349 7.283043 6.981524 45 H 6.358214 6.866828 8.607092 6.901197 4.864324 46 H 4.540197 5.119425 6.171499 4.604995 3.692061 47 H 8.298329 8.698929 10.417377 8.642794 6.876465 48 H 7.025509 7.421663 8.538607 6.966876 6.125523 16 17 18 19 20 16 C 0.000000 17 C 2.370509 0.000000 18 C 6.631726 6.813551 0.000000 19 C 1.384936 2.782570 7.991100 0.000000 20 C 2.757033 1.391068 8.147352 2.423710 0.000000 21 C 3.727853 4.313641 6.788615 4.493826 4.997823 22 C 6.647117 7.289638 1.373462 7.997488 8.552049 23 C 2.369789 2.387791 8.643263 1.387519 1.386585 24 C 7.900567 7.789423 1.470144 9.253381 9.158614 25 C 4.878114 4.371460 7.219865 5.555625 5.103466 26 C 9.118650 9.151226 2.512387 10.484608 10.516225 27 C 8.086382 7.557129 2.478325 9.391679 8.931660 28 C 10.308323 10.139805 3.781027 11.667579 11.518661 29 C 9.404207 8.722304 3.758375 10.692625 10.086885 30 C 10.444347 9.955500 4.274633 11.770106 11.331698 31 C 11.787576 11.170924 5.704505 13.099084 12.537720 32 H 2.741387 3.827248 4.310537 3.962723 4.791737 33 H 4.136695 4.494858 3.579763 5.471203 5.752286 34 H 2.893161 4.136137 4.733441 4.175695 5.132779 35 H 4.587703 3.840365 4.079262 5.610071 5.000536 36 H 3.411464 2.980751 5.342295 4.190311 3.833276 37 H 4.575385 4.613407 4.299483 5.533805 5.563003 38 H 4.032015 2.938035 4.903116 5.093493 4.257302 39 H 3.348786 1.084291 6.601661 3.866732 2.152425 40 H 2.153219 3.865816 8.641498 1.083294 3.409527 41 H 3.841028 2.166328 8.919385 3.398563 1.084102 42 H 3.644184 4.791864 7.061020 4.335648 5.353582 43 H 7.564327 8.329323 2.218083 8.903374 9.577840 44 H 5.769381 4.928511 7.928169 6.343006 5.568544 45 H 9.250219 9.549434 2.745901 10.617167 10.887287 46 H 7.312771 6.588219 2.659103 8.574584 7.952869 47 H 11.245334 11.173964 4.659168 12.612776 12.551091 48 H 9.738261 8.798983 4.626616 10.972818 10.131614 21 22 23 24 25 21 C 0.000000 22 C 6.855652 0.000000 23 C 5.055918 8.839720 0.000000 24 C 7.761455 2.542035 9.794258 0.000000 25 C 2.084862 7.649730 5.632711 7.888367 0.000000 26 C 8.830109 3.038722 11.099299 1.402180 9.028525 27 C 7.878009 3.773773 9.742584 1.402188 7.645104 28 C 9.849308 4.421345 12.199002 2.424572 9.830824 29 C 9.002776 4.957656 10.974260 2.424006 8.572962 30 C 9.934104 5.226704 12.149962 2.804768 9.629515 31 C 11.151261 6.633308 13.418623 4.234664 10.693375 32 H 4.945606 4.217943 4.822919 5.687585 6.038318 33 H 3.213725 3.808989 6.136699 4.583923 3.866336 34 H 2.652453 4.564792 5.123975 5.984594 4.135084 35 H 6.382351 4.854656 5.757489 4.876195 6.503545 36 H 6.147145 5.781271 4.343926 6.385767 6.573482 37 H 7.003573 4.636869 5.949209 5.357183 7.587187 38 H 3.682647 5.652077 5.154077 5.575218 3.154887 39 H 4.708602 7.269724 3.377102 7.408470 4.330227 40 H 4.994162 8.496287 2.161384 9.967701 6.292063 41 H 5.793477 9.426860 2.142865 9.835627 5.586046 42 H 1.081356 6.920312 5.134862 8.152096 3.144641 43 H 7.592600 1.080446 9.809708 2.951159 8.454679 44 H 3.129775 8.472291 6.228744 8.454421 1.081200 45 H 9.016288 2.745322 11.348648 2.163080 9.442244 46 H 7.245759 4.028254 8.828964 2.143611 6.906516 47 H 10.719778 5.086463 13.193696 3.408944 10.760548 48 H 9.304053 5.898698 11.123013 3.408325 8.641887 26 27 28 29 30 26 C 0.000000 27 C 2.413209 0.000000 28 C 1.385060 2.787966 0.000000 29 C 2.786057 1.385960 2.423245 0.000000 30 C 2.413156 2.414256 1.402245 1.401337 0.000000 31 C 3.720040 3.722781 2.453710 2.455748 1.429897 32 H 6.812903 6.129665 8.077515 7.508204 8.389285 33 H 5.688639 4.851124 6.774779 6.086172 6.952748 34 H 7.028446 6.416864 8.237453 7.720715 8.550359 35 H 6.205874 4.666779 7.143305 5.850074 6.997938 36 H 7.675775 6.348846 8.730435 7.585280 8.698257 37 H 6.506888 5.555582 7.604384 6.804732 7.741714 38 H 6.910541 5.195097 7.751122 6.263627 7.476225 39 H 8.799229 6.997066 9.679926 8.069791 9.362179 40 H 11.140166 10.214976 12.372289 11.543367 12.564811 41 H 11.217494 9.480065 12.147738 10.557804 11.854341 42 H 9.153032 8.432683 10.254492 9.615130 10.471611 43 H 2.934816 4.320179 4.270913 5.323044 5.310398 44 H 9.592168 8.059711 10.280817 8.862561 9.951633 45 H 1.085519 3.402826 2.132420 3.871461 3.390536 46 H 3.390282 1.084573 3.872405 2.152170 3.402805 47 H 2.149019 3.872880 1.084939 3.404936 2.155707 48 H 3.871086 2.149177 3.405051 1.085047 2.154762 31 32 33 34 35 31 C 0.000000 32 H 9.789480 0.000000 33 H 8.266385 3.275112 0.000000 34 H 9.908618 2.618450 1.781583 0.000000 35 H 8.239588 3.059561 4.215116 4.724378 0.000000 36 H 9.975999 2.504920 4.704860 4.542455 1.777456 37 H 9.051494 2.484878 4.843372 4.880651 1.775319 38 H 8.638089 4.033871 2.566482 3.453526 3.453370 39 H 10.508972 4.276340 4.526211 4.590116 3.505701 40 H 13.920575 4.496800 6.148630 4.654183 6.489183 41 H 12.997701 5.766738 6.608257 6.135869 5.554549 42 H 11.736174 4.902949 3.604903 2.554759 6.815638 43 H 6.646873 5.153109 4.653542 5.347798 5.911331 44 H 10.915974 6.971260 4.757810 5.187029 7.101954 45 H 4.584222 6.849733 5.911030 7.061451 6.671122 46 H 4.604965 5.550594 4.347772 5.899418 3.809712 47 H 2.671301 8.960362 7.672875 9.084800 8.162653 48 H 2.674683 8.034382 6.568310 8.239288 6.069157 36 37 38 39 40 36 H 0.000000 37 H 1.773901 0.000000 38 H 3.969643 4.801396 0.000000 39 H 3.097335 4.654358 2.455558 0.000000 40 H 5.008578 6.194528 6.067863 4.949922 0.000000 41 H 4.485909 6.256089 4.812556 2.507100 4.296464 42 H 6.411691 7.178278 4.509989 5.362276 4.615059 43 H 6.818522 5.599373 6.646519 8.331497 9.333266 44 H 7.257634 8.334430 3.682290 4.725364 7.113497 45 H 7.988619 6.715907 7.449104 9.309076 11.183656 46 H 5.513460 4.942549 4.272127 5.972497 9.450502 47 H 9.717715 8.517806 8.786394 10.740168 13.279716 48 H 7.829768 7.220475 6.340671 8.040417 11.881752 41 42 43 44 45 41 H 0.000000 42 H 6.237824 0.000000 43 H 10.472054 7.585541 0.000000 44 H 5.865501 4.160668 9.278734 0.000000 45 H 11.658989 9.215924 2.279032 10.088770 0.000000 46 H 8.456209 7.864854 4.781835 7.297868 4.292855 47 H 13.201185 11.078119 4.726564 11.216897 2.458456 48 H 10.498960 10.007522 6.343902 8.809672 4.956457 46 47 48 46 H 0.000000 47 H 4.957335 0.000000 48 H 2.488232 4.298688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740280 0.0629712 0.0598175 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8039000458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 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= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2414 910. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 3069 1959. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20911265 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01058 -24.77435 -24.76613 -19.19525 -14.47595 Alpha occ. eigenvalues -- -14.41234 -14.38074 -14.37889 -14.37452 -10.31461 Alpha occ. eigenvalues -- -10.31101 -10.30066 -10.29074 -10.28820 -10.27053 Alpha occ. eigenvalues -- -10.26820 -10.26495 -10.26406 -10.26394 -10.25527 Alpha occ. eigenvalues -- -10.24971 -10.24338 -10.24214 -10.24131 -10.23691 Alpha occ. eigenvalues -- -10.23441 -10.23302 -10.23171 -10.23016 -10.22636 Alpha occ. eigenvalues -- -10.20304 -8.02693 -5.97335 -5.96972 -5.96707 Alpha occ. eigenvalues -- -1.25877 -1.25580 -1.12127 -1.06054 -1.00006 Alpha occ. eigenvalues -- -0.93997 -0.93420 -0.89951 -0.89815 -0.87566 Alpha occ. eigenvalues -- -0.84507 -0.82748 -0.81771 -0.79015 -0.78371 Alpha occ. eigenvalues -- -0.78195 -0.76344 -0.74645 -0.68983 -0.67417 Alpha occ. eigenvalues -- -0.65603 -0.65520 -0.65274 -0.64169 -0.62312 Alpha occ. eigenvalues -- -0.61612 -0.60392 -0.58112 -0.57445 -0.56164 Alpha occ. eigenvalues -- -0.55581 -0.55121 -0.53373 -0.53111 -0.51178 Alpha occ. eigenvalues -- -0.50857 -0.49842 -0.49132 -0.48819 -0.48085 Alpha occ. eigenvalues -- -0.47814 -0.47020 -0.46179 -0.45894 -0.45347 Alpha occ. eigenvalues -- -0.44925 -0.44644 -0.44397 -0.44195 -0.43625 Alpha occ. eigenvalues -- -0.42568 -0.41602 -0.41397 -0.40258 -0.39948 Alpha occ. eigenvalues -- -0.38832 -0.38615 -0.38230 -0.37809 -0.37490 Alpha occ. eigenvalues -- -0.37182 -0.37025 -0.36877 -0.36456 -0.35713 Alpha occ. eigenvalues -- -0.34724 -0.33686 -0.31627 -0.30918 -0.30541 Alpha occ. eigenvalues -- -0.30175 -0.29407 -0.28643 -0.28237 -0.28124 Alpha occ. eigenvalues -- -0.27308 -0.25871 -0.23860 Alpha virt. eigenvalues -- -0.06620 -0.03146 -0.01649 -0.01482 -0.00608 Alpha virt. eigenvalues -- -0.00265 0.01391 0.03097 0.03613 0.04320 Alpha virt. eigenvalues -- 0.08310 0.08933 0.10202 0.10735 0.10908 Alpha virt. eigenvalues -- 0.12650 0.13083 0.13200 0.13975 0.14683 Alpha virt. eigenvalues -- 0.15003 0.15312 0.15709 0.15900 0.16959 Alpha virt. eigenvalues -- 0.17343 0.17686 0.17754 0.18224 0.18595 Alpha virt. eigenvalues -- 0.19058 0.20008 0.20254 0.20934 0.21522 Alpha virt. eigenvalues -- 0.21892 0.22263 0.22715 0.23750 0.24477 Alpha virt. eigenvalues -- 0.25192 0.25505 0.26133 0.26987 0.27507 Alpha virt. eigenvalues -- 0.29011 0.30138 0.30296 0.30933 0.32300 Alpha virt. eigenvalues -- 0.33095 0.33557 0.34588 0.35474 0.36817 Alpha virt. eigenvalues -- 0.37726 0.38348 0.39026 0.40218 0.40529 Alpha virt. eigenvalues -- 0.43454 0.43851 0.44982 0.45338 0.48362 Alpha virt. eigenvalues -- 0.48824 0.50121 0.50424 0.51065 0.51953 Alpha virt. eigenvalues -- 0.52093 0.52725 0.52950 0.53516 0.54219 Alpha virt. eigenvalues -- 0.54389 0.54616 0.55005 0.55146 0.56303 Alpha virt. eigenvalues -- 0.57112 0.57504 0.57566 0.58469 0.58582 Alpha virt. eigenvalues -- 0.58922 0.59254 0.59432 0.59879 0.60323 Alpha virt. eigenvalues -- 0.60822 0.61268 0.62069 0.62265 0.63000 Alpha virt. eigenvalues -- 0.63755 0.64836 0.65173 0.65701 0.65747 Alpha virt. eigenvalues -- 0.65906 0.66253 0.66615 0.66800 0.67898 Alpha virt. eigenvalues -- 0.68722 0.70070 0.71145 0.71303 0.72706 Alpha virt. eigenvalues -- 0.72826 0.73908 0.74684 0.75015 0.75910 Alpha virt. eigenvalues -- 0.76982 0.77591 0.78373 0.78659 0.79090 Alpha virt. eigenvalues -- 0.79421 0.80070 0.80111 0.80864 0.81176 Alpha virt. eigenvalues -- 0.81801 0.82301 0.82861 0.83152 0.83947 Alpha virt. eigenvalues -- 0.84192 0.84438 0.84694 0.85835 0.86408 Alpha virt. eigenvalues -- 0.87188 0.87270 0.88062 0.88331 0.88658 Alpha virt. eigenvalues -- 0.89229 0.89777 0.90371 0.90806 0.91608 Alpha virt. eigenvalues -- 0.92764 0.93516 0.94234 0.95228 0.95701 Alpha virt. eigenvalues -- 0.95729 0.96231 0.97620 0.98469 0.98991 Alpha virt. eigenvalues -- 0.99512 1.00040 1.00485 1.02021 1.02664 Alpha virt. eigenvalues -- 1.04027 1.05117 1.05528 1.07485 1.09193 Alpha virt. eigenvalues -- 1.10712 1.11856 1.12741 1.13647 1.14128 Alpha virt. eigenvalues -- 1.15099 1.15656 1.16818 1.17112 1.17982 Alpha virt. eigenvalues -- 1.18817 1.19361 1.21216 1.22022 1.22193 Alpha virt. eigenvalues -- 1.22847 1.23314 1.25293 1.25879 1.27689 Alpha virt. eigenvalues -- 1.28348 1.28586 1.30044 1.30737 1.31298 Alpha virt. eigenvalues -- 1.32753 1.33057 1.34341 1.35242 1.36006 Alpha virt. eigenvalues -- 1.36621 1.37034 1.37308 1.37741 1.37929 Alpha virt. eigenvalues -- 1.38363 1.39051 1.39475 1.40062 1.41429 Alpha virt. eigenvalues -- 1.42930 1.43121 1.43664 1.44599 1.45417 Alpha virt. eigenvalues -- 1.46606 1.47542 1.48478 1.49348 1.50047 Alpha virt. eigenvalues -- 1.51604 1.51737 1.51987 1.53302 1.54330 Alpha virt. eigenvalues -- 1.56769 1.58641 1.59816 1.62782 1.63222 Alpha virt. eigenvalues -- 1.64793 1.65814 1.67925 1.68776 1.70417 Alpha virt. eigenvalues -- 1.71963 1.73428 1.74816 1.75007 1.75702 Alpha virt. eigenvalues -- 1.76511 1.77000 1.77202 1.78236 1.79651 Alpha virt. eigenvalues -- 1.80178 1.80434 1.81033 1.81475 1.81875 Alpha virt. eigenvalues -- 1.81931 1.83125 1.84789 1.85608 1.86245 Alpha virt. eigenvalues -- 1.87167 1.88480 1.89290 1.90080 1.91139 Alpha virt. eigenvalues -- 1.91634 1.92065 1.92595 1.93023 1.93303 Alpha virt. eigenvalues -- 1.93430 1.94126 1.95143 1.95826 1.96531 Alpha virt. eigenvalues -- 1.96700 1.97709 1.98007 1.98225 2.00028 Alpha virt. eigenvalues -- 2.00745 2.00991 2.02617 2.03763 2.05194 Alpha virt. eigenvalues -- 2.05479 2.06155 2.06264 2.06626 2.08384 Alpha virt. eigenvalues -- 2.08621 2.09819 2.10667 2.11227 2.12213 Alpha virt. eigenvalues -- 2.12453 2.12957 2.14534 2.15217 2.16409 Alpha virt. eigenvalues -- 2.17698 2.18536 2.20270 2.21503 2.22389 Alpha virt. eigenvalues -- 2.23032 2.24181 2.24783 2.25758 2.26043 Alpha virt. eigenvalues -- 2.27001 2.27473 2.27979 2.28563 2.29687 Alpha virt. eigenvalues -- 2.30086 2.30988 2.31164 2.32307 2.33229 Alpha virt. eigenvalues -- 2.34862 2.35317 2.35853 2.37169 2.38083 Alpha virt. eigenvalues -- 2.38932 2.39947 2.40014 2.40930 2.41470 Alpha virt. eigenvalues -- 2.42277 2.44032 2.45413 2.45889 2.46895 Alpha virt. eigenvalues -- 2.47945 2.49112 2.49269 2.50170 2.50421 Alpha virt. eigenvalues -- 2.51156 2.52698 2.54037 2.54367 2.55830 Alpha virt. eigenvalues -- 2.57071 2.57160 2.57889 2.58573 2.58838 Alpha virt. eigenvalues -- 2.58960 2.59531 2.60423 2.61282 2.61605 Alpha virt. eigenvalues -- 2.61865 2.64181 2.64798 2.65992 2.66479 Alpha virt. eigenvalues -- 2.67592 2.68823 2.69120 2.69364 2.70068 Alpha virt. eigenvalues -- 2.72049 2.73175 2.75143 2.76069 2.76350 Alpha virt. eigenvalues -- 2.77479 2.78752 2.79626 2.80457 2.82562 Alpha virt. eigenvalues -- 2.83498 2.83650 2.84627 2.87211 2.89048 Alpha virt. eigenvalues -- 2.90002 2.91602 2.91687 2.94241 2.94800 Alpha virt. eigenvalues -- 2.96847 2.98578 3.01855 3.04750 3.05517 Alpha virt. eigenvalues -- 3.06097 3.07432 3.09295 3.10925 3.13268 Alpha virt. eigenvalues -- 3.14338 3.18544 3.19348 3.20109 3.20519 Alpha virt. eigenvalues -- 3.24557 3.26194 3.26965 3.31233 3.32582 Alpha virt. eigenvalues -- 3.36336 3.36812 3.39538 3.40915 3.46353 Alpha virt. eigenvalues -- 3.47523 3.48308 3.48755 3.50617 3.52736 Alpha virt. eigenvalues -- 3.54946 3.56783 3.57812 3.78952 3.80016 Alpha virt. eigenvalues -- 3.84513 3.97463 4.03384 4.06515 4.08148 Alpha virt. eigenvalues -- 4.09419 4.10976 4.14947 4.15687 4.16407 Alpha virt. eigenvalues -- 4.18331 4.19691 4.23447 4.29351 4.32874 Alpha virt. eigenvalues -- 4.36864 4.37758 4.42357 4.43567 4.44170 Alpha virt. eigenvalues -- 4.44890 4.49253 4.54006 4.60299 4.64841 Alpha virt. eigenvalues -- 4.65147 4.77162 4.87423 4.91873 5.33155 Alpha virt. eigenvalues -- 5.70649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336658 -0.000055 -0.000000 -0.000011 0.000006 -0.082847 2 F -0.000055 9.102786 -0.000001 0.000014 -0.000523 -0.000000 3 F -0.000000 -0.000001 9.081852 0.000000 -0.000000 -0.000000 4 O -0.000011 0.000014 0.000000 8.231706 -0.005520 0.003678 5 N 0.000006 -0.000523 -0.000000 -0.005520 6.760599 0.000010 6 N -0.082847 -0.000000 -0.000000 0.003678 0.000010 6.902984 7 N -0.000002 -0.000003 -0.000000 -0.018209 0.257260 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074803 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001676 0.000776 0.000000 0.223135 -0.036666 -0.003219 11 C -0.064586 -0.006023 -0.000000 -0.064207 0.003787 -0.063931 12 C 0.002363 -0.003624 -0.000000 -0.043714 0.227833 -0.003996 13 C -0.000198 -0.058801 0.000021 -0.055369 -0.008892 0.000048 14 C 0.003223 0.000092 -0.000000 -0.004038 -0.000083 -0.006490 15 C 0.294064 -0.000036 0.000000 -0.003640 0.000316 0.438597 16 C -0.000064 0.272122 0.003355 0.003107 -0.000172 -0.000001 17 C 0.000004 0.002984 0.003239 -0.008231 0.000938 0.000002 18 C -0.087707 -0.000000 -0.000000 0.000320 -0.000005 0.428656 19 C -0.000001 -0.037204 -0.037337 -0.000052 -0.000040 0.000000 20 C -0.000000 -0.000023 -0.041220 0.000925 -0.000000 0.000000 21 C -0.000001 0.000089 0.000000 -0.000229 0.384602 -0.000000 22 C 0.317787 0.000000 0.000000 -0.000010 -0.000000 -0.111876 23 C -0.000000 0.002574 0.288165 -0.000016 0.000013 0.000000 24 C 0.003084 -0.000000 -0.000000 0.000017 -0.000000 -0.067288 25 C 0.000000 -0.000000 0.000000 0.000292 -0.108988 -0.000000 26 C 0.000250 0.000000 0.000000 0.000000 0.000000 0.004823 27 C 0.000144 -0.000000 0.000000 -0.000082 0.000000 -0.008924 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000117 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001109 0.013363 0.000000 0.003179 -0.000015 0.003793 33 H -0.001609 0.000152 0.000000 -0.000481 -0.037172 0.002251 34 H 0.001334 0.012692 0.000000 0.003448 -0.033005 0.000167 35 H 0.000238 -0.000002 -0.000000 0.007934 -0.000002 0.007432 36 H -0.000180 0.000006 0.000000 -0.000391 -0.000001 0.000256 37 H 0.001101 -0.000000 0.000000 0.000210 0.000001 -0.000338 38 H 0.000013 0.000001 0.000000 0.287023 -0.008829 0.000035 39 H 0.000000 -0.000020 -0.000021 0.021035 0.000048 -0.000000 40 H 0.000000 -0.000492 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000929 0.000004 -0.000001 0.000000 42 H -0.000000 0.000389 0.000000 0.000001 -0.040585 -0.000000 43 H -0.028823 0.000000 -0.000000 -0.000000 0.000000 0.003917 44 H 0.000000 -0.000000 0.000000 0.000005 0.004985 -0.000000 45 H -0.000035 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000128 -0.000000 -0.000000 0.000366 -0.000000 0.017862 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000003 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.001676 -0.064586 0.002363 2 F -0.000003 0.000002 0.000000 0.000776 -0.006023 -0.003624 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018209 -0.000017 -0.000000 0.223135 -0.064207 -0.043714 5 N 0.257260 -0.074803 0.000000 -0.036666 0.003787 0.227833 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.063931 -0.003996 7 N 6.843236 -0.063454 -0.000000 -0.000395 -0.000002 -0.057544 8 N -0.063454 6.759586 0.000000 -0.000180 0.000001 0.005313 9 N -0.000000 0.000000 6.745873 -0.000000 0.000000 0.000000 10 C -0.000395 -0.000180 -0.000000 4.955567 0.346749 0.336266 11 C -0.000002 0.000001 0.000000 0.346749 5.158946 -0.053985 12 C -0.057544 0.005313 0.000000 0.336266 -0.053985 5.070152 13 C -0.001001 -0.000380 -0.000000 0.281768 -0.068241 -0.067957 14 C -0.000001 -0.000000 -0.000000 -0.045512 0.354213 0.005240 15 C -0.000023 -0.000000 0.000000 -0.039063 0.321150 -0.007866 16 C -0.000022 -0.000054 0.000000 -0.050996 -0.000364 -0.004862 17 C 0.000708 -0.000078 -0.000000 -0.041896 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000179 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 -0.000031 -0.000000 0.000007 0.000000 -0.000000 39 H 0.000000 -0.000002 -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 -0.000102 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461880 -0.000000 0.002168 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496510 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002168 -0.000000 0.531159 -0.000131 -0.004193 0.000015 46 H -0.000010 -0.000000 -0.000131 0.520456 0.000014 -0.004188 47 H -0.000001 0.000000 -0.004193 0.000014 0.516438 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004188 -0.000133 0.518599 Mulliken charges: 1 1 S 0.308488 2 F -0.301233 3 F -0.295554 4 O -0.582184 5 N -0.285096 6 N -0.466306 7 N -0.328258 8 N -0.513927 9 N -0.539772 10 C 0.217538 11 C -0.147758 12 C -0.117625 13 C -0.008058 14 C -0.381545 15 C 0.033541 16 C 0.338618 17 C -0.152660 18 C 0.256359 19 C -0.242352 20 C -0.192604 21 C 0.277106 22 C -0.391836 23 C 0.361498 24 C 0.053430 25 C 0.208018 26 C -0.157919 27 C -0.147279 28 C -0.118811 29 C -0.113233 30 C 0.039150 31 C 0.281397 32 H 0.163455 33 H 0.198019 34 H 0.185556 35 H 0.161467 36 H 0.144687 37 H 0.146026 38 H 0.351053 39 H 0.162227 40 H 0.179588 41 H 0.165785 42 H 0.199900 43 H 0.203674 44 H 0.175691 45 H 0.160344 46 H 0.166852 47 H 0.173001 48 H 0.171542 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.308488 2 F -0.301233 3 F -0.295554 4 O -0.231130 5 N -0.285096 6 N -0.466306 7 N -0.328258 8 N -0.513927 9 N -0.539772 10 C 0.217538 11 C 0.015697 12 C 0.265951 13 C -0.008058 14 C 0.070634 15 C 0.033541 16 C 0.338618 17 C 0.009568 18 C 0.256359 19 C -0.062765 20 C -0.026819 21 C 0.477006 22 C -0.188162 23 C 0.361498 24 C 0.053430 25 C 0.383710 26 C 0.002425 27 C 0.019573 28 C 0.054190 29 C 0.058309 30 C 0.039150 31 C 0.281397 Electronic spatial extent (au): = 17333.7196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3359 Y= -3.4428 Z= 5.4858 Tot= 8.3916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0918 YY= -190.3399 ZZ= -165.4101 XY= -5.7114 XZ= 25.8747 YZ= -6.1954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.1446 YY= 11.6074 ZZ= 36.5372 XY= -5.7114 XZ= 25.8747 YZ= -6.1954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -616.6890 YYY= 7.0275 ZZZ= -36.4776 XYY= 11.6243 XXY= -149.0008 XXZ= 226.5186 XZZ= -28.3231 YZZ= 13.8070 YYZ= -35.7278 XYZ= 22.6028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25296.0568 YYYY= -3022.1106 ZZZZ= -1921.5877 XXXY= -797.6643 XXXZ= 1649.0294 YYYX= 332.8525 YYYZ= 48.8078 ZZZX= 38.1965 ZZZY= 154.7766 XXYY= -3883.0825 XXZZ= -3346.4830 YYZZ= -810.9513 XXYZ= 103.1927 YYXZ= 57.4290 ZZXY= -57.9513 N-N= 3.094803900046D+03 E-N=-1.038958755870D+04 KE= 1.781271558207D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001176654 0.000582158 -0.001326386 2 9 -0.000442737 -0.000027456 -0.001817211 3 9 -0.002229809 -0.000293575 -0.000613233 4 8 0.001412328 0.001353743 -0.001987167 5 7 -0.001825444 0.001080421 0.000969407 6 7 0.000932157 0.000477213 -0.001894931 7 7 -0.000778014 0.001324403 0.000235404 8 7 -0.000216027 0.001216893 -0.001144222 9 7 0.001351888 0.000475819 -0.000644939 10 6 -0.001370744 -0.000803279 0.002280508 11 6 -0.000481214 0.000021233 0.000442025 12 6 0.000079145 -0.001230219 0.000766310 13 6 0.000344528 0.000155328 -0.000566107 14 6 -0.000182758 -0.000018911 0.000436732 15 6 -0.001751059 -0.000860514 0.002392332 16 6 0.000444063 -0.000366067 0.002180661 17 6 0.000595843 -0.000004402 0.000279977 18 6 0.000274995 -0.000052422 0.000632469 19 6 -0.000723899 -0.000087851 -0.000078520 20 6 -0.001011840 0.000080239 -0.000881365 21 6 0.001371603 -0.004347315 0.002738020 22 6 -0.000125370 -0.000266816 0.000141157 23 6 0.003315415 0.000360245 0.001085484 24 6 -0.000739682 -0.000098299 0.000274655 25 6 0.001282983 0.001305915 -0.002980187 26 6 0.000561239 -0.000437722 0.001275441 27 6 0.000426719 0.000145040 -0.000283846 28 6 0.001265526 -0.000076243 0.000821236 29 6 -0.000277820 0.000669838 -0.002151863 30 6 -0.000161567 -0.000072745 0.000125479 31 6 -0.002375349 -0.000760352 0.000937801 32 1 0.000417574 0.000032868 -0.000485400 33 1 -0.000384130 0.000358885 0.000442781 34 1 0.000363899 0.000330512 -0.000239451 35 1 -0.000054585 -0.000483824 -0.000411013 36 1 0.000113375 -0.000079451 -0.000033431 37 1 -0.000144973 0.000091301 -0.000003319 38 1 -0.000761870 -0.000108658 -0.000281672 39 1 -0.000608021 0.000152808 -0.000386104 40 1 0.000073119 -0.000024639 0.000258185 41 1 0.000279736 0.000065161 -0.000254307 42 1 0.000320603 -0.000080917 0.000040186 43 1 0.000013452 -0.000102013 0.000323732 44 1 0.000103731 0.000097460 -0.000323850 45 1 0.000215940 0.000239099 -0.000289595 46 1 0.000747069 0.000337268 -0.000433989 47 1 -0.000390346 -0.000221384 0.000479929 48 1 -0.000446328 -0.000048778 -0.000047803 ------------------------------------------------------------------- Cartesian Forces: Max 0.004347315 RMS 0.000994843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003687207 RMS 0.000634615 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 0.00303 0.00357 0.00702 Eigenvalues --- 0.01060 0.01161 0.01244 0.01371 0.01663 Eigenvalues --- 0.01673 0.01680 0.01693 0.01693 0.01784 Eigenvalues --- 0.01970 0.02062 0.02065 0.02128 0.02136 Eigenvalues --- 0.02154 0.02169 0.02172 0.02172 0.02173 Eigenvalues --- 0.02204 0.02209 0.02217 0.02226 0.02234 Eigenvalues --- 0.02260 0.02262 0.02273 0.02277 0.02364 Eigenvalues --- 0.02485 0.02527 0.02558 0.03801 0.04344 Eigenvalues --- 0.04795 0.05025 0.05426 0.05624 0.05700 Eigenvalues --- 0.05785 0.06226 0.06909 0.09353 0.12729 Eigenvalues --- 0.15999 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 0.16490 Eigenvalues --- 0.16833 0.16988 0.18291 0.22000 0.22024 Eigenvalues --- 0.22377 0.22965 0.23134 0.23504 0.23681 Eigenvalues --- 0.23976 0.24000 0.24616 0.24979 0.24996 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26589 0.27912 0.28967 Eigenvalues --- 0.29336 0.29651 0.31878 0.33441 0.34216 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34786 Eigenvalues --- 0.35336 0.35391 0.35404 0.35447 0.35481 Eigenvalues --- 0.35503 0.35599 0.35723 0.35831 0.35850 Eigenvalues --- 0.35940 0.38539 0.41004 0.41567 0.42295 Eigenvalues --- 0.42815 0.43039 0.45255 0.45260 0.45331 Eigenvalues --- 0.46558 0.46614 0.47174 0.47433 0.47573 Eigenvalues --- 0.47617 0.48007 0.48112 0.48869 0.51793 Eigenvalues --- 0.52003 0.53992 0.55020 0.57723 0.58134 Eigenvalues --- 0.61015 0.65343 1.26059 RFO step: Lambda=-6.78584106D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07926157 RMS(Int)= 0.00183011 Iteration 2 RMS(Cart)= 0.00343799 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00093 0.00000 -0.00299 -0.00299 3.31022 R2 3.24016 -0.00099 0.00000 -0.00335 -0.00335 3.23681 R3 2.56038 -0.00184 0.00000 -0.00341 -0.00341 2.55697 R4 2.52789 0.00233 0.00000 0.00403 0.00403 2.53192 R5 2.64975 0.00257 0.00000 0.00566 0.00566 2.65541 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84602 R7 2.55189 0.00181 0.00000 0.00296 0.00296 2.55485 R8 2.73588 0.00049 0.00000 0.00127 0.00127 2.73716 R9 2.54079 -0.00210 0.00000 -0.00384 -0.00384 2.53695 R10 2.44933 0.00248 0.00000 0.00385 0.00385 2.45318 R11 2.60065 0.00147 0.00000 0.00314 0.00314 2.60379 R12 2.50272 -0.00090 0.00000 -0.00154 -0.00154 2.50119 R13 2.49601 0.00369 0.00000 0.00619 0.00619 2.50220 R14 2.55541 0.00151 0.00000 0.00303 0.00303 2.55844 R15 2.19714 0.00157 0.00000 0.00125 0.00125 2.19838 R16 2.95332 0.00068 0.00000 0.00254 0.00254 2.95586 R17 2.92331 0.00043 0.00000 0.00154 0.00154 2.92485 R18 2.90072 0.00013 0.00000 0.00044 0.00044 2.90116 R19 2.89307 0.00029 0.00000 0.00099 0.00099 2.89406 R20 2.84367 0.00076 0.00000 0.00239 0.00239 2.84607 R21 2.06967 -0.00060 0.00000 -0.00175 -0.00175 2.06793 R22 2.06594 -0.00025 0.00000 -0.00073 -0.00073 2.06521 R23 2.06024 -0.00046 0.00000 -0.00132 -0.00132 2.05892 R24 2.63601 0.00044 0.00000 0.00096 0.00096 2.63697 R25 2.63959 0.00064 0.00000 0.00142 0.00142 2.64101 R26 2.06122 0.00006 0.00000 0.00018 0.00018 2.06140 R27 2.06565 -0.00008 0.00000 -0.00023 -0.00023 2.06542 R28 2.06593 -0.00013 0.00000 -0.00039 -0.00039 2.06555 R29 2.61715 0.00012 0.00000 0.00023 0.00023 2.61738 R30 2.62874 0.00026 0.00000 0.00058 0.00058 2.62932 R31 2.04901 -0.00009 0.00000 -0.00024 -0.00024 2.04877 R32 2.59547 -0.00005 0.00000 -0.00024 -0.00024 2.59522 R33 2.77817 0.00017 0.00000 0.00047 0.00047 2.77864 R34 2.62203 0.00003 0.00000 0.00003 0.00003 2.62206 R35 2.04713 0.00015 0.00000 0.00041 0.00041 2.04754 R36 2.62027 0.00013 0.00000 0.00026 0.00026 2.62053 R37 2.04866 0.00015 0.00000 0.00043 0.00043 2.04908 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00026 0.00000 0.00073 0.00073 2.04248 R40 2.64974 0.00110 0.00000 0.00242 0.00242 2.65216 R41 2.64975 0.00145 0.00000 0.00318 0.00318 2.65293 R42 2.04317 0.00030 0.00000 0.00083 0.00083 2.04401 R43 2.61738 -0.00026 0.00000 -0.00052 -0.00052 2.61686 R44 2.05133 -0.00035 0.00000 -0.00100 -0.00100 2.05033 R45 2.61908 -0.00045 0.00000 -0.00096 -0.00096 2.61813 R46 2.04955 -0.00039 0.00000 -0.00111 -0.00111 2.04844 R47 2.64986 0.00113 0.00000 0.00251 0.00251 2.65237 R48 2.05024 -0.00006 0.00000 -0.00018 -0.00018 2.05006 R49 2.64814 0.00078 0.00000 0.00171 0.00171 2.64986 R50 2.05044 0.00001 0.00000 0.00004 0.00004 2.05048 R51 2.70211 -0.00109 0.00000 -0.00265 -0.00265 2.69946 A1 1.55971 0.00107 0.00000 0.00322 0.00322 1.56293 A2 1.87450 -0.00036 0.00000 -0.00226 -0.00226 1.87224 A3 2.09578 -0.00030 0.00000 -0.00086 -0.00086 2.09493 A4 1.90842 0.00062 0.00000 0.00194 0.00193 1.91036 A5 2.27824 -0.00031 0.00000 -0.00091 -0.00092 2.27732 A6 1.95999 -0.00076 0.00000 -0.00164 -0.00164 1.95835 A7 1.79074 0.00153 0.00000 0.00521 0.00521 1.79595 A8 1.78904 0.00133 0.00000 0.00730 0.00730 1.79633 A9 1.87317 0.00072 0.00000 0.00658 0.00657 1.87974 A10 1.90497 -0.00015 0.00000 -0.00063 -0.00064 1.90433 A11 1.93300 -0.00051 0.00000 -0.00522 -0.00522 1.92777 A12 1.91914 -0.00029 0.00000 -0.00021 -0.00021 1.91893 A13 1.90517 -0.00020 0.00000 -0.00133 -0.00133 1.90384 A14 1.92765 0.00044 0.00000 0.00096 0.00096 1.92861 A15 1.93771 0.00033 0.00000 0.00455 0.00451 1.94222 A16 1.96820 0.00029 0.00000 0.00584 0.00581 1.97401 A17 1.85570 -0.00018 0.00000 -0.00346 -0.00344 1.85225 A18 1.91768 -0.00010 0.00000 0.00270 0.00265 1.92033 A19 1.90683 -0.00034 0.00000 -0.00771 -0.00771 1.89913 A20 1.87489 -0.00004 0.00000 -0.00290 -0.00289 1.87200 A21 1.94773 -0.00055 0.00000 -0.00222 -0.00222 1.94550 A22 1.89449 -0.00037 0.00000 -0.00587 -0.00587 1.88862 A23 1.87874 0.00032 0.00000 0.00295 0.00295 1.88168 A24 1.88993 0.00060 0.00000 0.00346 0.00345 1.89338 A25 1.94354 0.00027 0.00000 0.00372 0.00371 1.94725 A26 1.90870 -0.00030 0.00000 -0.00237 -0.00238 1.90632 A27 2.15182 -0.00044 0.00000 -0.00183 -0.00183 2.14999 A28 2.10269 0.00044 0.00000 0.00168 0.00168 2.10437 A29 2.02863 0.00000 0.00000 0.00015 0.00015 2.02878 A30 1.91706 0.00095 0.00000 0.00680 0.00680 1.92385 A31 1.93154 0.00000 0.00000 -0.00034 -0.00034 1.93120 A32 1.92188 -0.00023 0.00000 -0.00191 -0.00191 1.91997 A33 1.90171 -0.00039 0.00000 -0.00147 -0.00147 1.90023 A34 1.89815 -0.00029 0.00000 -0.00112 -0.00112 1.89703 A35 1.89294 -0.00007 0.00000 -0.00210 -0.00210 1.89084 A36 1.98190 -0.00050 0.00000 -0.00140 -0.00140 1.98049 A37 2.11087 -0.00017 0.00000 -0.00107 -0.00108 2.10979 A38 2.19021 0.00067 0.00000 0.00227 0.00225 2.19246 A39 2.08300 -0.00004 0.00000 -0.00019 -0.00020 2.08280 A40 2.04122 0.00007 0.00000 0.00027 0.00026 2.04148 A41 2.15897 -0.00003 0.00000 -0.00008 -0.00009 2.15888 A42 2.13395 0.00006 0.00000 0.00048 0.00048 2.13443 A43 2.04949 0.00069 0.00000 0.00428 0.00428 2.05376 A44 2.09971 -0.00076 0.00000 -0.00472 -0.00473 2.09498 A45 1.99888 0.00023 0.00000 0.00101 0.00100 1.99988 A46 2.07271 0.00127 0.00000 0.00502 0.00502 2.07773 A47 2.21158 -0.00150 0.00000 -0.00600 -0.00600 2.20557 A48 2.05018 -0.00025 0.00000 -0.00119 -0.00119 2.04899 A49 2.11160 -0.00011 0.00000 -0.00084 -0.00085 2.11075 A50 2.12140 0.00036 0.00000 0.00203 0.00203 2.12344 A51 2.06914 -0.00047 0.00000 -0.00206 -0.00206 2.06708 A52 2.12319 -0.00012 0.00000 -0.00120 -0.00120 2.12199 A53 2.09086 0.00059 0.00000 0.00326 0.00326 2.09411 A54 1.93030 -0.00146 0.00000 -0.00598 -0.00599 1.92431 A55 2.14337 0.00046 0.00000 0.00132 0.00132 2.14469 A56 2.20950 0.00100 0.00000 0.00466 0.00466 2.21416 A57 1.92428 -0.00004 0.00000 -0.00118 -0.00118 1.92310 A58 2.10812 -0.00020 0.00000 -0.00077 -0.00077 2.10735 A59 2.25077 0.00024 0.00000 0.00194 0.00195 2.25271 A60 2.07046 -0.00020 0.00000 -0.00077 -0.00077 2.06969 A61 2.08724 -0.00049 0.00000 -0.00192 -0.00193 2.08532 A62 2.12548 0.00068 0.00000 0.00269 0.00269 2.12817 A63 2.12927 -0.00128 0.00000 -0.00515 -0.00515 2.12413 A64 2.08134 0.00117 0.00000 0.00464 0.00464 2.08598 A65 2.07257 0.00011 0.00000 0.00051 0.00051 2.07308 A66 2.00623 -0.00201 0.00000 -0.00844 -0.00844 1.99779 A67 2.12190 0.00081 0.00000 0.00302 0.00302 2.12492 A68 2.15505 0.00120 0.00000 0.00542 0.00542 2.16047 A69 2.10991 -0.00015 0.00000 -0.00055 -0.00055 2.10936 A70 2.09909 0.00031 0.00000 0.00176 0.00176 2.10085 A71 2.07415 -0.00016 0.00000 -0.00119 -0.00119 2.07295 A72 2.10794 0.00038 0.00000 0.00180 0.00180 2.10974 A73 2.06872 0.00067 0.00000 0.00444 0.00444 2.07316 A74 2.10653 -0.00105 0.00000 -0.00624 -0.00624 2.10029 A75 2.09334 -0.00053 0.00000 -0.00222 -0.00222 2.09112 A76 2.10213 -0.00041 0.00000 -0.00307 -0.00307 2.09906 A77 2.08771 0.00094 0.00000 0.00529 0.00529 2.09299 A78 2.09493 -0.00098 0.00000 -0.00436 -0.00436 2.09057 A79 2.10090 0.00003 0.00000 -0.00070 -0.00070 2.10020 A80 2.08735 0.00095 0.00000 0.00506 0.00506 2.09241 A81 2.08767 0.00118 0.00000 0.00483 0.00483 2.09250 A82 2.09576 -0.00034 0.00000 -0.00142 -0.00142 2.09433 A83 2.09976 -0.00084 0.00000 -0.00340 -0.00340 2.09635 A84 3.14028 0.00005 0.00000 0.00269 0.00269 3.14297 A85 3.14113 -0.00001 0.00000 -0.00037 -0.00037 3.14075 D1 0.00636 -0.00003 0.00000 -0.00055 -0.00055 0.00581 D2 3.12720 -0.00015 0.00000 -0.01029 -0.01027 3.11694 D3 -0.00496 0.00005 0.00000 0.00247 0.00247 -0.00249 D4 3.13121 0.00003 0.00000 0.00127 0.00127 3.13247 D5 -2.77200 -0.00049 0.00000 -0.02823 -0.02824 -2.80024 D6 -0.69278 -0.00051 0.00000 -0.02507 -0.02507 -0.71785 D7 1.43309 -0.00040 0.00000 -0.02764 -0.02764 1.40545 D8 3.10663 -0.00005 0.00000 -0.00132 -0.00134 3.10529 D9 0.00209 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-0.00418 3.14077 D28 -0.00806 0.00000 0.00000 -0.00025 -0.00024 -0.00831 D29 3.13937 -0.00000 0.00000 0.00025 0.00025 3.13962 D30 -0.89063 -0.00024 0.00000 -0.05379 -0.05380 -0.94443 D31 1.27010 0.00009 0.00000 -0.04243 -0.04242 1.22768 D32 -2.96283 0.00009 0.00000 -0.04492 -0.04492 -3.00775 D33 -2.96073 -0.00032 0.00000 -0.05676 -0.05677 -3.01750 D34 -0.80000 0.00002 0.00000 -0.04540 -0.04540 -0.84539 D35 1.25026 0.00002 0.00000 -0.04789 -0.04790 1.20237 D36 1.20527 -0.00055 0.00000 -0.05697 -0.05698 1.14829 D37 -2.91718 -0.00021 0.00000 -0.04562 -0.04560 -2.96279 D38 -0.86692 -0.00021 0.00000 -0.04811 -0.04811 -0.91503 D39 1.16834 -0.00071 0.00000 -0.05615 -0.05616 1.11218 D40 -0.91578 -0.00030 0.00000 -0.04979 -0.04979 -0.96557 D41 -3.01490 -0.00049 0.00000 -0.05137 -0.05137 -3.06627 D42 -3.06442 -0.00009 0.00000 -0.04868 -0.04868 -3.11310 D43 1.13464 0.00031 0.00000 -0.04232 -0.04231 1.09233 D44 -0.96447 0.00012 0.00000 -0.04389 -0.04389 -1.00837 D45 -0.96076 -0.00025 0.00000 -0.04985 -0.04985 -1.01061 D46 -3.04488 0.00016 0.00000 -0.04349 -0.04349 -3.08836 D47 1.13919 -0.00003 0.00000 -0.04506 -0.04507 1.09413 D48 -3.07681 -0.00008 0.00000 -0.08098 -0.08098 3.12539 D49 0.07491 -0.00007 0.00000 -0.08014 -0.08014 -0.00523 D50 1.14769 -0.00054 0.00000 -0.08510 -0.08511 1.06259 D51 -1.98377 -0.00052 0.00000 -0.08426 -0.08427 -2.06803 D52 -0.96431 -0.00032 0.00000 -0.08460 -0.08459 -1.04891 D53 2.18741 -0.00031 0.00000 -0.08376 -0.08376 2.10366 D54 1.12185 0.00029 0.00000 0.01100 0.01101 1.13286 D55 -0.97865 0.00015 0.00000 0.00864 0.00864 -0.97001 D56 -3.07135 0.00039 0.00000 0.01270 0.01270 -3.05865 D57 -1.06745 -0.00025 0.00000 -0.00175 -0.00175 -1.06920 D58 3.11524 -0.00039 0.00000 -0.00412 -0.00412 3.11112 D59 1.02254 -0.00016 0.00000 -0.00006 -0.00006 1.02248 D60 -3.12021 0.00006 0.00000 0.00475 0.00475 -3.11546 D61 1.06248 -0.00008 0.00000 0.00238 0.00238 1.06486 D62 -1.03023 0.00016 0.00000 0.00644 0.00644 -1.02378 D63 1.94184 -0.00015 0.00000 -0.00086 -0.00086 1.94098 D64 -1.22312 -0.00030 0.00000 -0.01186 -0.01187 -1.23499 D65 -2.16959 0.00042 0.00000 0.01136 0.01137 -2.15822 D66 0.94864 0.00027 0.00000 0.00035 0.00035 0.94899 D67 -0.09707 -0.00007 0.00000 0.00191 0.00191 -0.09515 D68 3.02116 -0.00022 0.00000 -0.00910 -0.00910 3.01206 D69 0.00439 -0.00019 0.00000 -0.00801 -0.00801 -0.00362 D70 -3.13710 -0.00002 0.00000 -0.00093 -0.00094 -3.13803 D71 3.13625 -0.00020 0.00000 -0.00881 -0.00881 3.12744 D72 -0.00524 -0.00003 0.00000 -0.00173 -0.00173 -0.00697 D73 3.13626 0.00003 0.00000 0.00150 0.00150 3.13776 D74 0.00402 -0.00008 0.00000 -0.00383 -0.00384 0.00017 D75 0.00411 0.00005 0.00000 0.00229 0.00229 0.00640 D76 -3.12813 -0.00007 0.00000 -0.00304 -0.00305 -3.13118 D77 -3.13913 0.00017 0.00000 0.00736 0.00736 -3.13178 D78 0.00272 0.00014 0.00000 0.00597 0.00597 0.00869 D79 0.00236 0.00001 0.00000 0.00044 0.00044 0.00280 D80 -3.13897 -0.00002 0.00000 -0.00095 -0.00095 -3.13992 D81 -0.00025 -0.00003 0.00000 -0.00157 -0.00157 -0.00182 D82 -3.14158 -0.00003 0.00000 -0.00130 -0.00130 3.14031 D83 3.13173 0.00009 0.00000 0.00396 0.00395 3.13567 D84 -0.00960 0.00010 0.00000 0.00422 0.00421 -0.00539 D85 0.00291 -0.00007 0.00000 -0.00393 -0.00394 -0.00103 D86 -3.13269 -0.00004 0.00000 -0.00260 -0.00259 -3.13528 D87 3.13710 -0.00000 0.00000 0.00025 0.00023 3.13733 D88 0.00150 0.00003 0.00000 0.00158 0.00158 0.00308 D89 -3.02721 -0.00000 0.00000 -0.00073 -0.00073 -3.02793 D90 0.11558 -0.00001 0.00000 -0.00114 -0.00114 0.11444 D91 0.12207 -0.00007 0.00000 -0.00505 -0.00505 0.11702 D92 -3.01833 -0.00008 0.00000 -0.00546 -0.00546 -3.02379 D93 3.14127 0.00002 0.00000 0.00072 0.00072 -3.14120 D94 0.00189 0.00001 0.00000 0.00040 0.00040 0.00229 D95 -0.00058 0.00005 0.00000 0.00212 0.00212 0.00153 D96 -3.13996 0.00004 0.00000 0.00180 0.00180 -3.13816 D97 3.14093 -0.00000 0.00000 -0.00017 -0.00017 3.14076 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00275 D99 -0.00092 -0.00001 0.00000 -0.00043 -0.00044 -0.00136 D100 3.13843 -0.00000 0.00000 -0.00011 -0.00011 3.13832 D101 -3.13456 -0.00002 0.00000 -0.00093 -0.00093 -3.13549 D102 0.01698 -0.00006 0.00000 -0.00266 -0.00266 0.01433 D103 0.00584 -0.00001 0.00000 -0.00051 -0.00051 0.00533 D104 -3.12580 -0.00005 0.00000 -0.00224 -0.00224 -3.12804 D105 3.13535 0.00003 0.00000 0.00136 0.00137 3.13672 D106 -0.00447 0.00003 0.00000 0.00161 0.00161 -0.00286 D107 -0.00508 0.00002 0.00000 0.00097 0.00097 -0.00411 D108 3.13828 0.00003 0.00000 0.00121 0.00121 3.13949 D109 -0.00258 -0.00001 0.00000 -0.00032 -0.00031 -0.00290 D110 -3.13971 -0.00002 0.00000 -0.00080 -0.00080 -3.14051 D111 3.12920 0.00003 0.00000 0.00141 0.00141 3.13060 D112 -0.00793 0.00002 0.00000 0.00092 0.00092 -0.00701 D113 0.00108 -0.00001 0.00000 -0.00060 -0.00060 0.00049 D114 -3.13950 0.00000 0.00000 0.00007 0.00006 -3.13943 D115 3.14088 -0.00002 0.00000 -0.00084 -0.00084 3.14004 D116 0.00029 -0.00000 0.00000 -0.00017 -0.00017 0.00012 D117 -0.00151 0.00001 0.00000 0.00069 0.00069 -0.00082 D118 -3.14105 -0.00000 0.00000 -0.00007 -0.00008 -3.14112 D119 3.13566 0.00002 0.00000 0.00115 0.00115 3.13681 D120 -0.00388 0.00001 0.00000 0.00039 0.00039 -0.00349 D121 0.00226 -0.00000 0.00000 -0.00024 -0.00024 0.00202 D122 -3.14140 0.00001 0.00000 0.00053 0.00053 -3.14087 D123 -3.14034 -0.00002 0.00000 -0.00090 -0.00090 -3.14124 D124 -0.00081 -0.00000 0.00000 -0.00013 -0.00013 -0.00094 Item Value Threshold Converged? Maximum Force 0.003687 0.000002 NO RMS Force 0.000635 0.000001 NO Maximum Displacement 0.473931 0.000006 NO RMS Displacement 0.079612 0.000004 NO Predicted change in Energy=-3.697564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763520 -1.698933 2.601198 2 9 0 -3.564137 -1.279996 1.705091 3 9 0 -6.991575 -1.169337 -1.478274 4 8 0 -0.877442 0.288430 -1.225641 5 7 0 -2.112409 2.062372 0.714532 6 7 0 1.539587 -1.015851 0.256761 7 7 0 -1.726917 2.751419 -0.382930 8 7 0 -3.433792 3.804437 0.640169 9 7 0 8.623818 0.960986 -1.710232 10 6 0 -1.570031 -0.209654 -0.109051 11 6 0 -0.896261 -1.559046 0.305455 12 6 0 -1.464272 0.811115 1.049575 13 6 0 -3.040905 -0.470977 -0.462828 14 6 0 -0.826947 -2.531543 -0.875584 15 6 0 0.473579 -1.376186 0.904084 16 6 0 -3.965302 -0.986271 0.446660 17 6 0 -3.520367 -0.207270 -1.748809 18 6 0 2.650469 -0.964749 1.070298 19 6 0 -5.293318 -1.229896 0.137776 20 6 0 -4.844755 -0.434827 -2.109553 21 6 0 -3.130319 2.703547 1.310395 22 6 0 2.415838 -1.305656 2.379793 23 6 0 -5.711457 -0.943134 -1.153803 24 6 0 3.940926 -0.561897 0.491948 25 6 0 -2.553109 3.785450 -0.387935 26 6 0 5.131395 -0.619386 1.233017 27 6 0 3.992085 -0.105935 -0.834827 28 6 0 6.336174 -0.228795 0.673043 29 6 0 5.191792 0.286140 -1.406193 30 6 0 6.373516 0.228070 -0.653568 31 6 0 7.614259 0.631425 -1.235335 32 1 0 -1.534706 -1.991678 1.081798 33 1 0 -0.406904 1.013759 1.237341 34 1 0 -1.924154 0.431219 1.961317 35 1 0 -0.173651 -2.134161 -1.653552 36 1 0 -1.821287 -2.695652 -1.298610 37 1 0 -0.431025 -3.494893 -0.544010 38 1 0 -1.076300 1.242797 -1.288267 39 1 0 -2.819222 0.184426 -2.477080 40 1 0 -5.973578 -1.629920 0.880219 41 1 0 -5.204737 -0.224913 -3.110611 42 1 0 -3.604041 2.342099 2.212649 43 1 0 3.107937 -1.340178 3.209255 44 1 0 -2.508571 4.545841 -1.155899 45 1 0 5.123595 -0.979526 2.256461 46 1 0 3.072958 -0.063371 -1.407905 47 1 0 7.250830 -0.278119 1.254300 48 1 0 5.220810 0.639035 -2.431862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439272 0.000000 3 F 8.778615 4.679038 0.000000 4 O 4.613791 4.274048 6.290591 0.000000 5 N 5.096851 3.776261 6.249688 2.904528 0.000000 6 N 2.562277 5.311820 8.707160 3.121009 4.798134 7 N 5.908716 4.897705 6.654978 2.738262 1.351967 8 N 7.193757 5.196394 6.471790 4.730589 2.187778 9 N 9.351357 12.854286 15.761744 9.537353 11.061605 10 C 3.874127 2.900552 5.673527 1.405184 2.476805 11 C 2.836350 3.025626 6.362894 2.399537 3.842008 12 C 3.697422 3.035108 6.392440 2.407109 1.448440 13 C 5.036843 2.372374 4.138434 2.416435 2.943830 14 C 3.912906 3.964651 6.342041 2.842066 5.028413 15 C 1.751692 4.117525 7.838810 3.021909 4.306616 16 C 5.245158 1.353092 3.591270 3.735817 3.577595 17 C 6.284848 3.616917 3.612209 2.739430 3.633410 18 C 2.538357 6.254892 9.975275 4.391805 5.654648 19 C 6.555435 2.334321 2.345073 4.864584 4.614093 20 C 7.432489 4.111667 2.355176 4.128435 4.655875 21 C 6.017473 4.026487 6.138828 4.164099 1.342497 22 C 1.712845 6.017971 10.168711 5.136726 5.884023 23 C 7.523071 3.591342 1.339833 4.988949 5.047463 24 C 3.979660 7.636318 11.125212 5.185541 6.601454 25 C 7.072015 5.573301 6.740826 3.967211 2.092522 26 C 4.702730 8.733357 12.434627 6.555551 7.741663 27 C 4.976699 8.057673 11.053761 4.901076 6.660849 28 C 6.077298 10.009310 13.532985 7.477217 8.753841 29 C 6.293591 9.423331 12.270210 6.071920 7.810495 30 C 6.766010 10.324460 13.463230 7.273741 8.789044 31 C 8.190370 11.715638 14.718429 8.498631 10.022857 32 H 2.770581 2.239101 6.083391 3.309858 4.111440 33 H 3.254028 3.930423 7.449723 2.610323 2.069219 34 H 3.488637 2.383999 6.330191 3.357483 2.061691 35 H 4.378426 4.848245 6.888084 2.558785 5.193986 36 H 4.783636 3.750177 5.393867 3.130641 5.174580 37 H 3.813757 4.447540 7.022954 3.870070 5.940890 38 H 5.212164 4.638320 6.391007 0.976874 2.399256 39 H 6.493997 4.493327 4.498758 2.312450 3.769967 40 H 6.953778 2.570655 2.609779 5.838264 5.345007 41 H 8.391519 5.195744 2.597932 4.747854 5.424562 42 H 5.962927 3.657701 6.117882 4.844970 2.132503 43 H 2.448413 6.839788 11.135630 6.180931 6.712153 44 H 7.988715 6.575703 7.270799 4.559714 3.134179 45 H 4.432453 8.710395 12.679181 7.053027 7.999403 46 H 4.907287 7.431147 10.125361 3.970220 5.992625 47 H 6.776284 10.870625 14.529533 8.517036 9.666411 48 H 7.117951 9.898099 12.382322 6.226281 8.105664 6 7 8 9 10 6 N 0.000000 7 N 5.027084 0.000000 8 N 6.936619 2.251444 0.000000 9 N 7.613361 10.587969 12.609344 0.000000 10 C 3.233187 2.977847 4.488637 10.385025 0.000000 11 C 2.496155 4.443419 5.942899 10.052137 1.564174 12 C 3.604099 2.426074 3.606467 10.459854 1.547762 13 C 4.668577 3.480917 4.432846 11.818304 1.535226 14 C 3.029853 5.381667 7.016965 10.109963 2.555566 15 C 1.298169 4.851362 6.494309 8.872622 2.561949 16 C 5.508243 4.434964 4.823985 12.920136 2.578618 17 C 5.502659 3.719667 4.669958 12.200308 2.548063 18 C 1.377865 5.923115 7.742634 6.864452 4.446758 19 C 6.837292 5.370402 5.390246 14.209214 3.868421 20 C 6.833510 4.780618 5.246252 13.546594 3.844026 21 C 6.062350 2.199813 1.324107 12.260523 3.596673 22 C 2.314965 6.422998 7.959743 7.772065 4.825216 23 C 7.387329 5.488216 5.562870 14.471883 4.333695 24 C 2.455161 6.623286 8.571657 5.394279 5.554811 25 C 6.341789 1.323571 1.353868 11.603869 4.123721 26 C 3.743172 7.810893 9.658369 4.832940 6.846761 27 C 2.834476 6.409030 8.521166 4.832971 5.610227 28 C 4.878523 8.660842 10.569781 3.511253 7.944817 29 C 4.218910 7.415740 9.537647 3.510934 6.902945 30 C 5.073747 8.488672 10.518908 2.591826 7.974211 31 C 6.468501 9.616576 11.646671 1.163335 9.291239 32 H 3.329294 4.967830 6.115269 10.941173 2.143590 33 H 2.978201 2.717936 4.160114 9.499732 2.159253 34 H 4.122745 3.304198 3.924671 11.181262 2.196028 35 H 2.799125 5.281667 7.152386 9.326232 2.835329 36 H 4.066495 5.524306 6.972102 11.074324 2.767376 37 H 3.266527 6.381355 7.981172 10.158992 3.504186 38 H 3.785693 1.875867 3.979778 9.713381 1.934925 39 H 5.283349 3.488273 4.816578 11.494967 2.706167 40 H 7.563957 6.231036 6.003364 15.050156 4.731494 41 H 7.579623 5.328604 5.782756 13.949779 4.713882 42 H 6.446568 3.229268 2.154092 12.915766 4.004863 43 H 3.358888 7.281536 8.709849 7.740908 5.845735 44 H 7.022508 2.104380 2.152109 11.708482 4.958980 45 H 4.104294 8.235038 9.936175 5.634874 7.140937 46 H 2.455515 5.657952 7.841705 5.652677 4.823460 47 H 5.844453 9.615538 11.454500 3.494128 8.925862 48 H 4.849613 7.545277 9.713871 3.493546 7.227120 11 12 13 14 15 11 C 0.000000 12 C 2.548335 0.000000 13 C 2.524609 2.533159 0.000000 14 C 1.531472 3.909703 3.052526 0.000000 15 C 1.506073 2.925871 3.878073 2.488661 0.000000 16 C 3.125223 3.138351 1.395423 3.739715 4.479390 17 C 3.596280 3.618783 1.397560 3.663234 4.935161 18 C 3.676611 4.481654 5.914899 4.281790 2.221657 19 C 4.412546 4.433813 2.451539 4.761266 5.819427 20 C 4.763060 4.791673 2.442721 4.696987 6.184889 21 C 4.916362 2.534766 3.637294 6.122923 5.458698 22 C 3.916258 4.615782 6.209124 4.755620 2.440299 23 C 5.069013 5.096160 2.798612 5.143821 6.532772 24 C 4.942415 5.604665 7.047399 5.336877 3.585445 25 C 5.638224 3.478314 4.284941 6.566722 6.121490 26 C 6.170572 6.751504 8.347718 6.603361 4.730348 27 C 5.225677 5.844979 7.052275 5.395211 4.125195 28 C 7.362934 7.878461 9.448728 7.681874 5.978286 29 C 6.587780 7.114041 8.321086 6.666791 5.510195 30 C 7.547395 8.041863 9.442265 7.714364 6.309451 31 C 8.921947 9.363377 10.739859 9.021515 7.719905 32 H 1.094299 2.803862 2.639515 2.150284 2.107989 33 H 2.779785 1.092862 3.468858 4.148500 2.568686 34 H 2.785605 1.089534 2.817369 4.246154 3.183328 35 H 2.165787 4.200863 3.522095 1.090845 2.744984 36 H 2.172687 4.235427 2.671176 1.092975 3.443728 37 H 2.164610 4.706253 3.995264 1.093041 2.721067 38 H 3.228419 2.408812 2.734601 3.805014 3.750680 39 H 3.805257 3.829612 2.129768 3.729670 4.970948 40 H 5.110238 5.130417 3.427462 5.512131 6.452192 41 H 5.657948 5.689602 3.428333 5.429635 7.048863 42 H 5.117460 2.876676 3.922842 6.403266 5.671417 43 H 4.951117 5.495213 7.214427 5.795564 3.500707 44 H 6.481107 4.461262 5.092366 7.279822 6.943138 45 H 6.354600 6.932745 8.620454 6.901261 4.858900 46 H 4.574641 5.233583 6.199890 4.645912 3.718272 47 H 8.301577 8.785292 10.435782 8.652445 6.874557 48 H 7.052874 7.539253 8.565347 7.003566 6.142138 16 17 18 19 20 16 C 0.000000 17 C 2.371687 0.000000 18 C 6.645135 6.826446 0.000000 19 C 1.385059 2.783582 8.002728 0.000000 20 C 2.758941 1.391375 8.159085 2.425661 0.000000 21 C 3.880462 4.240721 6.850661 4.639566 4.948205 22 C 6.675174 7.313708 1.373333 8.028913 8.580721 23 C 2.369051 2.386714 8.652682 1.387534 1.386725 24 C 7.917738 7.798566 1.470394 9.265145 9.163632 25 C 5.045806 4.327745 7.195003 5.739235 5.101603 26 C 9.137989 9.160464 2.510128 10.499853 10.522852 27 C 8.107848 7.568524 2.483344 9.403613 8.934363 28 C 10.331767 10.149740 3.779399 11.684767 11.523822 29 C 9.428916 8.732843 3.762454 10.706061 10.086962 30 C 10.467869 9.963834 4.272658 11.784180 11.331767 31 C 11.812378 11.177967 5.701133 13.113180 12.535078 32 H 2.705927 3.890926 4.309339 3.949513 4.854373 33 H 4.157823 4.483487 3.645536 5.488175 5.744095 34 H 2.910283 4.089083 4.865164 4.175628 5.084479 35 H 4.483878 3.862964 4.094209 5.498867 4.991481 36 H 3.250347 3.046572 5.348304 4.033193 3.861388 37 H 4.445866 4.669480 4.301538 5.407119 5.594278 38 H 4.040426 2.878933 4.932028 5.092254 4.205971 39 H 3.351461 1.084162 6.619821 3.867678 2.149730 40 H 2.153006 3.867037 8.651750 1.083511 3.411924 41 H 3.843181 2.166083 8.929257 3.401449 1.084328 42 H 3.785138 4.711627 7.166527 4.462947 5.285085 43 H 7.601834 8.354657 2.219315 8.945793 9.610135 44 H 5.940919 4.895645 7.870087 6.541220 5.583393 45 H 9.267333 9.558067 2.742909 10.633136 10.896182 46 H 7.336774 6.603700 2.670669 8.587460 7.957416 47 H 11.267448 11.182234 4.654958 12.629654 12.555607 48 H 9.762795 8.808574 4.630757 10.983753 10.127817 21 22 23 24 25 21 C 0.000000 22 C 6.926555 0.000000 23 C 5.102237 8.869647 0.000000 24 C 7.831697 2.538312 9.799099 0.000000 25 C 2.094757 7.633486 5.737702 7.864230 0.000000 26 C 8.905267 3.026601 11.107167 1.403461 9.004536 27 C 7.951339 3.775932 9.744813 1.403870 7.627723 28 C 9.930726 4.409270 12.206271 2.425070 9.811177 29 C 9.081918 4.957159 10.975230 2.426267 8.559528 30 C 10.015388 5.216973 12.151894 2.802454 9.613020 31 C 11.234784 6.621557 13.418666 4.230945 10.679014 32 H 4.964209 4.214523 4.852073 5.689880 6.047517 33 H 3.205886 3.827891 6.138834 4.684221 3.863934 34 H 2.653678 4.693334 5.092787 6.127355 4.143119 35 H 6.397678 4.864128 5.686439 4.899483 6.504261 36 H 6.137737 5.780653 4.269159 6.400164 6.585558 37 H 7.010396 4.630983 5.896294 5.365597 7.584919 38 H 3.620197 5.669594 5.126505 5.621267 3.075166 39 H 4.559355 7.294889 3.374534 7.421033 4.171657 40 H 5.200780 8.528550 2.162783 9.979420 6.529476 41 H 5.694240 9.454400 2.145158 9.835402 5.525134 42 H 1.081259 7.040809 5.154314 8.265623 3.154482 43 H 7.672888 1.080834 9.847620 2.946753 8.441521 44 H 3.140577 8.425612 6.355102 8.390495 1.081641 45 H 9.087748 2.730114 11.359119 2.164862 9.414330 46 H 7.316121 4.040016 8.832015 2.147402 6.892488 47 H 10.801006 5.069489 13.200837 3.408398 10.739030 48 H 9.381261 5.899298 11.119855 3.410133 8.631998 26 27 28 29 30 26 C 0.000000 27 C 2.416120 0.000000 28 C 1.384783 2.789896 0.000000 29 C 2.790887 1.385453 2.428577 0.000000 30 C 2.412519 2.411561 1.403573 1.402244 0.000000 31 C 3.717782 3.718098 2.452628 2.452908 1.428492 32 H 6.807565 6.146128 8.076235 7.524914 8.395162 33 H 5.774074 4.989859 6.879787 6.234028 7.082862 34 H 7.170422 6.565732 8.386196 7.873872 8.702311 35 H 6.226583 4.705037 7.170864 5.891267 7.031750 36 H 7.685037 6.380989 8.747397 7.621413 8.724621 37 H 6.508984 5.579741 7.612069 6.830494 7.757205 38 H 6.954141 5.264334 7.807502 6.341773 7.545348 39 H 8.810405 7.012503 9.690990 8.082914 9.371954 40 H 11.156436 10.226356 12.390967 11.557010 12.579959 41 H 11.218660 9.474960 12.145314 10.547703 11.844754 42 H 9.275662 8.542898 10.382088 9.730862 10.594147 43 H 2.918808 4.319685 4.253123 5.318809 5.295735 44 H 9.526572 8.000040 10.216247 8.803596 9.888729 45 H 1.084988 3.405810 2.130999 3.875770 3.389522 46 H 3.394228 1.083985 3.873795 2.147468 3.398183 47 H 2.146840 3.874728 1.084845 3.411195 2.160062 48 H 3.875946 2.148318 3.411393 1.085069 2.158692 31 32 33 34 35 31 C 0.000000 32 H 9.795577 0.000000 33 H 8.402342 3.213842 0.000000 34 H 10.061808 2.606847 1.779197 0.000000 35 H 8.274957 3.058580 4.280312 4.765786 0.000000 36 H 10.005147 2.498810 4.710759 4.518299 1.776502 37 H 9.068132 2.474070 4.847859 4.890854 1.774518 38 H 8.712198 4.035984 2.622831 3.455041 3.514549 39 H 10.516618 4.364748 4.505996 4.534470 3.612906 40 H 13.936232 4.458149 6.172879 4.670643 6.349284 41 H 12.983706 5.845244 6.592283 6.075951 5.574950 42 H 11.860238 4.933821 3.596860 2.556687 6.837543 43 H 6.629369 5.148267 4.667287 5.478789 5.919977 44 H 10.853601 6.978170 4.756071 5.195064 7.093796 45 H 4.581616 6.836465 5.966423 7.193613 6.684475 46 H 4.597384 5.580999 4.501885 6.047098 3.858625 47 H 2.675375 8.952747 7.765960 9.229483 8.186783 48 H 2.675880 8.056268 6.728643 8.390097 6.115276 36 37 38 39 40 36 H 0.000000 37 H 1.772296 0.000000 38 H 4.008303 4.839009 0.000000 39 H 3.267953 4.793499 2.360340 0.000000 40 H 4.808805 6.018841 6.077678 4.951089 0.000000 41 H 4.564607 6.329971 4.745429 2.501919 4.300220 42 H 6.394223 7.192890 4.455822 5.221595 4.813212 43 H 6.815820 5.590532 6.663880 8.354043 9.379887 44 H 7.275435 8.327305 3.602641 4.567709 7.368316 45 H 7.988429 6.709956 7.479473 9.319310 11.201085 46 H 5.558280 4.979915 4.351636 5.993523 9.461998 47 H 9.729600 8.520120 8.838492 10.749098 13.298582 48 H 7.873724 7.252351 6.428526 8.053001 11.892535 41 42 43 44 45 41 H 0.000000 42 H 6.122815 0.000000 43 H 10.501669 7.720300 0.000000 44 H 5.818101 4.171768 9.232819 0.000000 45 H 11.664019 9.338455 2.258487 10.021170 0.000000 46 H 8.452546 7.967246 4.790577 7.243053 4.297910 47 H 13.198349 11.207685 4.702487 11.150138 2.453859 48 H 10.483279 10.116813 6.340641 8.754117 4.960803 46 47 48 46 H 0.000000 47 H 4.958636 0.000000 48 H 2.480954 4.306965 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2698543 0.0627932 0.0595404 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.2418233897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.80D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.011268 -0.012049 -0.011628 Rot= 0.999999 0.000891 0.000194 -0.000757 Ang= 0.14 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= 42593472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2542 2098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1445 733. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20900611 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000135486 -0.000026850 -0.000360329 2 9 -0.000675920 0.001275015 -0.000153793 3 9 -0.000787552 -0.000161719 -0.000204362 4 8 0.000714759 -0.002787326 0.000090748 5 7 -0.000559598 0.000643102 0.000106638 6 7 0.000859018 0.000465961 -0.000512034 7 7 -0.000299992 0.000166828 -0.000441986 8 7 -0.000881260 0.001573840 0.000120018 9 7 0.000170720 0.000016869 -0.000018043 10 6 -0.000138412 -0.001121621 -0.000300767 11 6 -0.000016628 0.000618949 0.000156180 12 6 0.000771717 -0.000705003 -0.000641313 13 6 -0.000141898 0.000183519 -0.000276763 14 6 0.000215010 0.000429325 0.000158282 15 6 -0.000442137 -0.000057762 0.000493759 16 6 0.000247527 -0.000340402 0.000877874 17 6 0.000266186 0.000563499 0.000774026 18 6 -0.000195454 -0.000243125 -0.000501680 19 6 -0.000469374 -0.000022679 -0.000281114 20 6 -0.000573173 0.000018652 -0.000144026 21 6 0.000764495 -0.000091942 -0.001333125 22 6 -0.000225157 0.000004155 0.000278065 23 6 0.001270719 0.000269152 0.000406612 24 6 -0.000371171 0.000064627 -0.000290565 25 6 -0.000620119 -0.001037554 0.001880652 26 6 -0.000111638 -0.000022392 0.000036517 27 6 -0.000145084 -0.000350447 0.000836083 28 6 0.000237289 0.000135793 -0.000301639 29 6 0.000298049 0.000153489 -0.000277263 30 6 -0.000003349 -0.000113785 0.000354042 31 6 -0.000158008 0.000034409 -0.000119696 32 1 0.000662106 -0.000007394 -0.000514304 33 1 0.000027172 -0.000002444 0.000389668 34 1 -0.000543680 -0.000220580 0.000223392 35 1 0.000046708 -0.000104869 -0.000315287 36 1 0.000100341 -0.000034850 -0.000016772 37 1 0.000083333 -0.000020972 -0.000050209 38 1 0.000962026 0.001369850 0.000289708 39 1 -0.000371606 -0.000507583 -0.000386857 40 1 0.000067553 -0.000033285 -0.000012239 41 1 0.000124075 0.000005430 0.000050261 42 1 0.000010831 0.000109757 -0.000130454 43 1 -0.000176624 0.000021583 0.000034674 44 1 -0.000051161 -0.000147921 0.000148948 45 1 0.000050850 0.000045288 -0.000081347 46 1 -0.000033924 0.000045660 -0.000129039 47 1 -0.000064934 -0.000006550 -0.000025168 48 1 -0.000028115 -0.000045701 0.000114028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787326 RMS 0.000525759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469160 RMS 0.000577992 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 1.07D-04 DEPred=-3.70D-04 R=-2.88D-01 Trust test=-2.88D-01 RLast= 2.99D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00251 0.00356 0.00663 0.00702 Eigenvalues --- 0.01057 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01692 0.01693 0.01773 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02169 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02260 0.02267 0.02273 0.02362 0.02423 Eigenvalues --- 0.02485 0.02528 0.02563 0.03670 0.04629 Eigenvalues --- 0.04832 0.05027 0.05430 0.05597 0.05672 Eigenvalues --- 0.05770 0.06427 0.06918 0.09250 0.12702 Eigenvalues --- 0.14585 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 0.16014 0.16921 Eigenvalues --- 0.16966 0.17992 0.18412 0.21462 0.22048 Eigenvalues --- 0.22362 0.22718 0.23326 0.23606 0.23754 Eigenvalues --- 0.23935 0.24057 0.24563 0.24659 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26369 0.27356 0.27922 0.29055 Eigenvalues --- 0.29326 0.29576 0.31870 0.33156 0.34184 Eigenvalues --- 0.34440 0.34441 0.34457 0.34726 0.34831 Eigenvalues --- 0.35319 0.35393 0.35403 0.35441 0.35482 Eigenvalues --- 0.35505 0.35598 0.35729 0.35830 0.35857 Eigenvalues --- 0.35938 0.38595 0.40881 0.41543 0.42307 Eigenvalues --- 0.42719 0.42985 0.44286 0.45291 0.45323 Eigenvalues --- 0.46578 0.46621 0.47153 0.47383 0.47567 Eigenvalues --- 0.47614 0.48002 0.48128 0.48770 0.51784 Eigenvalues --- 0.52087 0.53350 0.55082 0.56317 0.58035 Eigenvalues --- 0.60727 0.64884 1.25813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.28232347D-04. DidBck=T Rises=T En-DIIS coefs: 0.46735 0.53265 Iteration 1 RMS(Cart)= 0.06969957 RMS(Int)= 0.00120478 Iteration 2 RMS(Cart)= 0.00220354 RMS(Int)= 0.00000546 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000535 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31022 -0.00040 0.00159 -0.00359 -0.00200 3.30822 R2 3.23681 -0.00035 0.00178 -0.00387 -0.00208 3.23473 R3 2.55697 -0.00062 0.00182 -0.00396 -0.00214 2.55483 R4 2.53192 0.00083 -0.00215 0.00471 0.00256 2.53448 R5 2.65541 0.00002 -0.00301 0.00579 0.00277 2.65818 R6 1.84602 0.00112 -0.00003 0.00096 0.00093 1.84696 R7 2.55485 -0.00054 -0.00158 0.00263 0.00105 2.55590 R8 2.73716 0.00172 -0.00068 0.00316 0.00249 2.73964 R9 2.53695 0.00013 0.00204 -0.00380 -0.00175 2.53520 R10 2.45318 0.00071 -0.00205 0.00438 0.00232 2.45551 R11 2.60379 -0.00035 -0.00167 0.00292 0.00124 2.60503 R12 2.50119 0.00046 0.00082 -0.00124 -0.00042 2.50076 R13 2.50220 -0.00014 -0.00330 0.00619 0.00290 2.50510 R14 2.55844 -0.00082 -0.00161 0.00243 0.00082 2.55926 R15 2.19838 0.00016 -0.00066 0.00132 0.00066 2.19904 R16 2.95586 -0.00075 -0.00136 0.00140 0.00005 2.95591 R17 2.92485 0.00031 -0.00082 0.00203 0.00121 2.92606 R18 2.90116 0.00064 -0.00023 0.00137 0.00114 2.90229 R19 2.89406 0.00002 -0.00053 0.00103 0.00050 2.89457 R20 2.84607 -0.00034 -0.00127 0.00199 0.00071 2.84678 R21 2.06793 -0.00075 0.00093 -0.00269 -0.00176 2.06616 R22 2.06521 0.00009 0.00039 -0.00063 -0.00024 2.06497 R23 2.05892 0.00049 0.00070 -0.00075 -0.00005 2.05887 R24 2.63697 0.00060 -0.00051 0.00154 0.00103 2.63800 R25 2.64101 -0.00001 -0.00075 0.00145 0.00070 2.64171 R26 2.06140 0.00021 -0.00010 0.00044 0.00034 2.06174 R27 2.06542 -0.00008 0.00012 -0.00033 -0.00021 2.06522 R28 2.06555 0.00004 0.00021 -0.00035 -0.00014 2.06540 R29 2.61738 0.00019 -0.00012 0.00042 0.00029 2.61768 R30 2.62932 0.00020 -0.00031 0.00076 0.00045 2.62976 R31 2.04877 -0.00016 0.00013 -0.00044 -0.00031 2.04846 R32 2.59522 0.00033 0.00013 0.00001 0.00014 2.59536 R33 2.77864 -0.00020 -0.00025 0.00024 -0.00001 2.77863 R34 2.62206 -0.00038 -0.00002 -0.00032 -0.00034 2.62172 R35 2.04754 -0.00004 -0.00022 0.00037 0.00015 2.04769 R36 2.62053 -0.00032 -0.00014 -0.00003 -0.00018 2.62035 R37 2.04908 -0.00009 -0.00023 0.00033 0.00011 2.04919 R38 2.04328 -0.00016 0.00010 -0.00037 -0.00027 2.04301 R39 2.04248 -0.00009 -0.00039 0.00064 0.00026 2.04273 R40 2.65216 0.00010 -0.00129 0.00256 0.00127 2.65343 R41 2.65293 -0.00054 -0.00169 0.00273 0.00104 2.65397 R42 2.04401 -0.00021 -0.00044 0.00061 0.00016 2.04417 R43 2.61686 0.00024 0.00028 -0.00032 -0.00004 2.61682 R44 2.05033 -0.00009 0.00053 -0.00113 -0.00059 2.04974 R45 2.61813 0.00031 0.00051 -0.00071 -0.00020 2.61792 R46 2.04844 0.00010 0.00059 -0.00101 -0.00042 2.04801 R47 2.65237 -0.00028 -0.00134 0.00230 0.00096 2.65333 R48 2.05006 -0.00007 0.00009 -0.00026 -0.00016 2.04990 R49 2.64986 -0.00007 -0.00091 0.00168 0.00077 2.65062 R50 2.05048 -0.00013 -0.00002 -0.00011 -0.00013 2.05035 R51 2.69946 0.00008 0.00141 -0.00262 -0.00121 2.69825 A1 1.56293 -0.00003 -0.00172 0.00319 0.00147 1.56440 A2 1.87224 0.00077 0.00120 -0.00028 0.00092 1.87316 A3 2.09493 0.00222 0.00046 0.00285 0.00331 2.09823 A4 1.91036 -0.00066 -0.00103 0.00083 -0.00020 1.91016 A5 2.27732 -0.00156 0.00049 -0.00354 -0.00305 2.27427 A6 1.95835 -0.00040 0.00087 -0.00225 -0.00138 1.95698 A7 1.79595 -0.00053 -0.00277 0.00438 0.00160 1.79755 A8 1.79633 -0.00159 -0.00389 0.00446 0.00058 1.79691 A9 1.87974 -0.00243 -0.00350 -0.00058 -0.00409 1.87565 A10 1.90433 0.00165 0.00034 0.00349 0.00383 1.90816 A11 1.92777 0.00096 0.00278 -0.00070 0.00209 1.92986 A12 1.91893 0.00030 0.00011 -0.00106 -0.00095 1.91799 A13 1.90384 0.00200 0.00071 0.00355 0.00426 1.90809 A14 1.92861 -0.00247 -0.00051 -0.00460 -0.00511 1.92350 A15 1.94222 -0.00002 -0.00240 0.00399 0.00161 1.94383 A16 1.97401 -0.00023 -0.00309 0.00444 0.00137 1.97537 A17 1.85225 0.00031 0.00183 -0.00097 0.00086 1.85311 A18 1.92033 -0.00005 -0.00141 0.00142 0.00003 1.92036 A19 1.89913 0.00001 0.00410 -0.00694 -0.00284 1.89628 A20 1.87200 -0.00001 0.00154 -0.00285 -0.00132 1.87068 A21 1.94550 0.00223 0.00118 0.00222 0.00340 1.94890 A22 1.88862 0.00010 0.00313 -0.00082 0.00228 1.89089 A23 1.88168 -0.00150 -0.00157 -0.00419 -0.00576 1.87592 A24 1.89338 -0.00028 -0.00184 0.00642 0.00457 1.89795 A25 1.94725 -0.00082 -0.00198 -0.00083 -0.00280 1.94445 A26 1.90632 0.00029 0.00127 -0.00298 -0.00170 1.90462 A27 2.14999 -0.00025 0.00098 -0.00230 -0.00135 2.14864 A28 2.10437 0.00059 -0.00089 0.00268 0.00177 2.10613 A29 2.02878 -0.00033 -0.00008 -0.00028 -0.00037 2.02841 A30 1.92385 0.00034 -0.00362 0.00784 0.00422 1.92807 A31 1.93120 0.00004 0.00018 -0.00026 -0.00008 1.93112 A32 1.91997 -0.00001 0.00102 -0.00200 -0.00098 1.91899 A33 1.90023 -0.00018 0.00078 -0.00193 -0.00115 1.89909 A34 1.89703 -0.00016 0.00060 -0.00155 -0.00096 1.89607 A35 1.89084 -0.00003 0.00112 -0.00229 -0.00117 1.88967 A36 1.98049 0.00024 0.00075 -0.00099 -0.00024 1.98025 A37 2.10979 -0.00033 0.00058 -0.00170 -0.00112 2.10867 A38 2.19246 0.00009 -0.00120 0.00240 0.00120 2.19366 A39 2.08280 0.00025 0.00010 0.00021 0.00030 2.08310 A40 2.04148 -0.00027 -0.00014 -0.00019 -0.00035 2.04114 A41 2.15888 0.00002 0.00005 0.00002 0.00006 2.15895 A42 2.13443 0.00013 -0.00026 0.00075 0.00050 2.13493 A43 2.05376 0.00047 -0.00228 0.00560 0.00332 2.05709 A44 2.09498 -0.00061 0.00252 -0.00636 -0.00384 2.09114 A45 1.99988 0.00012 -0.00053 0.00120 0.00066 2.00054 A46 2.07773 -0.00019 -0.00267 0.00480 0.00213 2.07986 A47 2.20557 0.00007 0.00320 -0.00599 -0.00279 2.20278 A48 2.04899 0.00000 0.00063 -0.00123 -0.00060 2.04840 A49 2.11075 -0.00004 0.00045 -0.00096 -0.00051 2.11024 A50 2.12344 0.00004 -0.00108 0.00219 0.00111 2.12454 A51 2.06708 0.00002 0.00110 -0.00214 -0.00105 2.06604 A52 2.12199 -0.00011 0.00064 -0.00147 -0.00083 2.12116 A53 2.09411 0.00010 -0.00174 0.00361 0.00188 2.09599 A54 1.92431 0.00139 0.00319 -0.00359 -0.00040 1.92391 A55 2.14469 -0.00061 -0.00071 0.00031 -0.00039 2.14430 A56 2.21416 -0.00078 -0.00248 0.00326 0.00077 2.21493 A57 1.92310 0.00007 0.00063 -0.00115 -0.00052 1.92257 A58 2.10735 -0.00019 0.00041 -0.00120 -0.00079 2.10656 A59 2.25271 0.00012 -0.00104 0.00235 0.00131 2.25403 A60 2.06969 -0.00008 0.00041 -0.00087 -0.00046 2.06923 A61 2.08532 -0.00007 0.00103 -0.00204 -0.00101 2.08431 A62 2.12817 0.00015 -0.00144 0.00291 0.00147 2.12965 A63 2.12413 0.00027 0.00274 -0.00477 -0.00203 2.12209 A64 2.08598 -0.00012 -0.00247 0.00454 0.00207 2.08805 A65 2.07308 -0.00015 -0.00027 0.00023 -0.00004 2.07304 A66 1.99779 0.00139 0.00450 -0.00609 -0.00159 1.99619 A67 2.12492 -0.00067 -0.00161 0.00190 0.00029 2.12520 A68 2.16047 -0.00072 -0.00289 0.00419 0.00131 2.16177 A69 2.10936 0.00008 0.00029 -0.00041 -0.00011 2.10924 A70 2.10085 0.00001 -0.00094 0.00185 0.00091 2.10176 A71 2.07295 -0.00009 0.00064 -0.00143 -0.00079 2.07216 A72 2.10974 0.00014 -0.00096 0.00206 0.00110 2.11084 A73 2.07316 0.00003 -0.00237 0.00467 0.00230 2.07546 A74 2.10029 -0.00017 0.00332 -0.00672 -0.00340 2.09689 A75 2.09112 0.00000 0.00118 -0.00224 -0.00106 2.09006 A76 2.09906 -0.00002 0.00163 -0.00318 -0.00154 2.09752 A77 2.09299 0.00002 -0.00282 0.00542 0.00260 2.09559 A78 2.09057 0.00002 0.00232 -0.00442 -0.00210 2.08847 A79 2.10020 -0.00003 0.00037 -0.00078 -0.00041 2.09980 A80 2.09241 0.00002 -0.00269 0.00520 0.00251 2.09492 A81 2.09250 -0.00008 -0.00257 0.00478 0.00221 2.09471 A82 2.09433 0.00013 0.00076 -0.00124 -0.00048 2.09386 A83 2.09635 -0.00005 0.00181 -0.00354 -0.00173 2.09462 A84 3.14297 -0.00014 -0.00143 -0.00067 -0.00211 3.14086 A85 3.14075 0.00003 0.00020 0.00037 0.00057 3.14133 D1 0.00581 0.00005 0.00029 0.00082 0.00111 0.00692 D2 3.11694 0.00004 0.00547 -0.00922 -0.00376 3.11318 D3 -0.00249 -0.00009 -0.00132 0.00035 -0.00097 -0.00346 D4 3.13247 -0.00005 -0.00067 0.00006 -0.00061 3.13186 D5 -2.80024 0.00125 0.01504 -0.00872 0.00633 -2.79392 D6 -0.71785 0.00113 0.01335 -0.00838 0.00497 -0.71287 D7 1.40545 -0.00025 0.01472 -0.01227 0.00245 1.40790 D8 3.10529 0.00009 0.00071 0.00084 0.00157 3.10686 D9 -0.00349 0.00015 0.00297 -0.00293 0.00006 -0.00344 D10 -1.00015 -0.00044 -0.00101 -0.00003 -0.00105 -1.00119 D11 1.08044 0.00061 -0.00057 0.00866 0.00810 1.08854 D12 3.14027 0.00018 0.00176 0.00242 0.00418 -3.13873 D13 2.10077 -0.00047 -0.00385 0.00478 0.00093 2.10170 D14 -2.10183 0.00057 -0.00340 0.01347 0.01007 -2.09176 D15 -0.04200 0.00014 -0.00107 0.00723 0.00616 -0.03584 D16 -0.00144 -0.00020 -0.00315 0.00241 -0.00074 -0.00218 D17 -3.13693 -0.00002 -0.00355 0.00607 0.00252 -3.13441 D18 -3.10569 -0.00022 -0.00058 -0.00206 -0.00262 -3.10831 D19 0.04201 -0.00004 -0.00097 0.00160 0.00064 0.04264 D20 -0.00740 0.00000 0.00082 -0.00173 -0.00091 -0.00831 D21 -3.11682 0.00003 -0.00467 0.00896 0.00429 -3.11253 D22 0.00552 -0.00008 -0.00191 0.00206 0.00014 0.00566 D23 -3.13310 -0.00001 0.00011 -0.00004 0.00008 -3.13302 D24 0.00743 -0.00005 -0.00193 0.00256 0.00064 0.00808 D25 -3.14035 -0.00003 -0.00168 0.00268 0.00101 -3.13934 D26 0.00558 0.00015 0.00180 -0.00075 0.00106 0.00663 D27 3.14077 -0.00004 0.00223 -0.00461 -0.00237 3.13839 D28 -0.00831 -0.00006 0.00013 -0.00119 -0.00107 -0.00938 D29 3.13962 -0.00008 -0.00013 -0.00131 -0.00144 3.13818 D30 -0.94443 0.00018 0.02865 -0.03662 -0.00796 -0.95238 D31 1.22768 -0.00008 0.02260 -0.02820 -0.00561 1.22207 D32 -3.00775 -0.00002 0.02393 -0.02985 -0.00592 -3.01367 D33 -3.01750 -0.00054 0.03024 -0.03987 -0.00963 -3.02713 D34 -0.84539 -0.00079 0.02418 -0.03145 -0.00728 -0.85267 D35 1.20237 -0.00073 0.02551 -0.03311 -0.00760 1.19477 D36 1.14829 0.00105 0.03035 -0.03578 -0.00543 1.14286 D37 -2.96279 0.00080 0.02429 -0.02736 -0.00308 -2.96587 D38 -0.91503 0.00086 0.02562 -0.02902 -0.00339 -0.91843 D39 1.11218 0.00209 0.02991 0.03026 0.06018 1.17236 D40 -0.96557 0.00081 0.02652 0.02586 0.05237 -0.91320 D41 -3.06627 0.00115 0.02736 0.02587 0.05323 -3.01303 D42 -3.11310 0.00030 0.02593 0.03101 0.05694 -3.05617 D43 1.09233 -0.00098 0.02254 0.02660 0.04913 1.14146 D44 -1.00837 -0.00065 0.02338 0.02661 0.04999 -0.95837 D45 -1.01061 0.00140 0.02655 0.03179 0.05836 -0.95226 D46 -3.08836 0.00012 0.02316 0.02739 0.05054 -3.03782 D47 1.09413 0.00045 0.02400 0.02740 0.05141 1.14554 D48 3.12539 0.00040 0.04313 0.03327 0.07641 -3.08139 D49 -0.00523 -0.00003 0.04269 0.02157 0.06426 0.05903 D50 1.06259 0.00159 0.04533 0.03223 0.07756 1.14015 D51 -2.06803 0.00115 0.04488 0.02053 0.06541 -2.00262 D52 -1.04891 0.00148 0.04506 0.03415 0.07921 -0.96969 D53 2.10366 0.00105 0.04461 0.02245 0.06706 2.17072 D54 1.13286 -0.00027 -0.00586 0.00592 0.00005 1.13291 D55 -0.97001 -0.00029 -0.00460 0.00337 -0.00123 -0.97124 D56 -3.05865 -0.00026 -0.00676 0.00767 0.00090 -3.05774 D57 -1.06920 0.00008 0.00093 -0.00387 -0.00293 -1.07214 D58 3.11112 0.00006 0.00220 -0.00641 -0.00422 3.10690 D59 1.02248 0.00009 0.00003 -0.00212 -0.00208 1.02039 D60 -3.11546 0.00011 -0.00253 0.00283 0.00030 -3.11516 D61 1.06486 0.00009 -0.00127 0.00029 -0.00098 1.06388 D62 -1.02378 0.00012 -0.00343 0.00458 0.00115 -1.02263 D63 1.94098 0.00016 0.00046 0.00063 0.00109 1.94207 D64 -1.23499 0.00014 0.00632 -0.01077 -0.00444 -1.23943 D65 -2.15822 -0.00007 -0.00606 0.01032 0.00426 -2.15397 D66 0.94899 -0.00009 -0.00019 -0.00109 -0.00128 0.94771 D67 -0.09515 -0.00009 -0.00102 0.00113 0.00011 -0.09505 D68 3.01206 -0.00010 0.00485 -0.01028 -0.00543 3.00663 D69 -0.00362 0.00055 0.00427 -0.00046 0.00382 0.00020 D70 -3.13803 -0.00019 0.00050 -0.00671 -0.00619 3.13896 D71 3.12744 0.00098 0.00469 0.01079 0.01548 -3.14026 D72 -0.00697 0.00023 0.00092 0.00455 0.00547 -0.00150 D73 3.13776 0.00013 -0.00080 0.00613 0.00534 -3.14009 D74 0.00017 0.00046 0.00205 0.00724 0.00931 0.00948 D75 0.00640 -0.00027 -0.00122 -0.00478 -0.00600 0.00040 D76 -3.13118 0.00006 0.00163 -0.00367 -0.00203 -3.13321 D77 -3.13178 -0.00077 -0.00392 -0.00729 -0.01120 3.14021 D78 0.00869 -0.00062 -0.00318 -0.00564 -0.00882 -0.00013 D79 0.00280 -0.00004 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0.00009 -0.00100 -0.00091 3.13985 D98 -0.00275 0.00008 -0.00008 0.00196 0.00188 -0.00087 D99 -0.00136 -0.00007 0.00023 -0.00165 -0.00141 -0.00277 D100 3.13832 0.00004 0.00006 0.00131 0.00138 3.13970 D101 -3.13549 -0.00001 0.00049 -0.00109 -0.00060 -3.13609 D102 0.01433 -0.00001 0.00141 -0.00286 -0.00145 0.01288 D103 0.00533 -0.00000 0.00027 -0.00053 -0.00026 0.00507 D104 -3.12804 -0.00000 0.00119 -0.00230 -0.00111 -3.12915 D105 3.13672 0.00001 -0.00073 0.00152 0.00079 3.13751 D106 -0.00286 0.00001 -0.00086 0.00175 0.00090 -0.00197 D107 -0.00411 0.00000 -0.00052 0.00097 0.00046 -0.00366 D108 3.13949 0.00000 -0.00065 0.00121 0.00056 3.14005 D109 -0.00290 0.00000 0.00017 -0.00030 -0.00013 -0.00303 D110 -3.14051 0.00000 0.00043 -0.00074 -0.00032 -3.14083 D111 3.13060 0.00000 -0.00075 0.00146 0.00071 3.13131 D112 -0.00701 0.00001 -0.00049 0.00101 0.00052 -0.00649 D113 0.00049 0.00000 0.00032 -0.00058 -0.00026 0.00023 D114 -3.13943 -0.00000 -0.00003 -0.00003 -0.00006 -3.13949 D115 3.14004 0.00000 0.00045 -0.00080 -0.00036 3.13968 D116 0.00012 -0.00000 0.00009 -0.00026 -0.00016 -0.00004 D117 -0.00082 0.00000 -0.00037 0.00070 0.00033 -0.00049 D118 -3.14112 0.00001 0.00004 0.00012 0.00016 -3.14097 D119 3.13681 -0.00000 -0.00061 0.00112 0.00051 3.13732 D120 -0.00349 0.00001 -0.00021 0.00054 0.00033 -0.00316 D121 0.00202 -0.00000 0.00013 -0.00027 -0.00014 0.00188 D122 -3.14087 -0.00001 -0.00028 0.00032 0.00004 -3.14083 D123 -3.14124 0.00000 0.00048 -0.00082 -0.00034 -3.14158 D124 -0.00094 -0.00000 0.00007 -0.00023 -0.00016 -0.00110 Item Value Threshold Converged? Maximum Force 0.002469 0.000002 NO RMS Force 0.000578 0.000001 NO Maximum Displacement 0.431706 0.000006 NO RMS Displacement 0.070037 0.000004 NO Predicted change in Energy=-4.373956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.779091 -1.684016 2.589519 2 9 0 -3.598139 -1.082527 1.735476 3 9 0 -6.983787 -1.123754 -1.493377 4 8 0 -0.854701 0.296563 -1.237418 5 7 0 -2.169044 2.048428 0.735243 6 7 0 1.558544 -1.010424 0.243648 7 7 0 -1.852911 2.764672 -0.367650 8 7 0 -3.565007 3.733175 0.725661 9 7 0 8.667575 0.912583 -1.699760 10 6 0 -1.555147 -0.197618 -0.122148 11 6 0 -0.881183 -1.545849 0.295901 12 6 0 -1.456566 0.822741 1.038326 13 6 0 -3.026640 -0.454280 -0.479354 14 6 0 -0.815102 -2.525106 -0.880073 15 6 0 0.489791 -1.363349 0.892991 16 6 0 -3.974361 -0.880693 0.452701 17 6 0 -3.486915 -0.264672 -1.785648 18 6 0 2.669469 -0.963688 1.058503 19 6 0 -5.304790 -1.112934 0.144738 20 6 0 -4.812634 -0.485161 -2.146805 21 6 0 -3.191217 2.638443 1.373090 22 6 0 2.432526 -1.299919 2.368866 23 6 0 -5.700650 -0.906857 -1.168876 24 6 0 3.964126 -0.570091 0.483183 25 6 0 -2.721737 3.762285 -0.333669 26 6 0 5.150690 -0.631797 1.231411 27 6 0 4.025454 -0.119793 -0.845676 28 6 0 6.360861 -0.251169 0.676274 29 6 0 5.229965 0.262332 -1.413406 30 6 0 6.406769 0.199431 -0.652749 31 6 0 7.652204 0.592325 -1.230063 32 1 0 -1.517626 -1.976159 1.073862 33 1 0 -0.404347 1.068096 1.201746 34 1 0 -1.876268 0.419364 1.959286 35 1 0 -0.164204 -2.136029 -1.664478 36 1 0 -1.810635 -2.692066 -1.298872 37 1 0 -0.419542 -3.486585 -0.542936 38 1 0 -1.046999 1.252674 -1.301612 39 1 0 -2.771378 0.058678 -2.532979 40 1 0 -6.003080 -1.441320 0.905477 41 1 0 -5.155558 -0.335571 -3.164604 42 1 0 -3.614766 2.248964 2.288362 43 1 0 3.123154 -1.336352 3.199648 44 1 0 -2.737020 4.530319 -1.095262 45 1 0 5.135872 -0.986410 2.256374 46 1 0 3.111185 -0.072642 -1.425700 47 1 0 7.271057 -0.303912 1.264034 48 1 0 5.265217 0.610487 -2.440427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.500147 0.000000 3 F 8.788982 4.678654 0.000000 4 O 4.608407 4.273926 6.296706 0.000000 5 N 5.104995 3.584084 6.181524 2.947527 0.000000 6 N 2.562105 5.368625 8.717885 3.118577 4.846974 7 N 5.955091 4.719100 6.535519 2.800800 1.352523 8 N 7.189654 4.920550 6.340500 4.796847 2.187962 9 N 9.347107 12.892985 15.784625 9.553375 11.164752 10 C 3.874427 2.899595 5.675221 1.406650 2.481272 11 C 2.834834 3.109485 6.373496 2.397134 3.843232 12 C 3.699756 2.949983 6.383458 2.412076 1.449756 13 C 5.041212 2.372083 4.139499 2.419864 2.911058 14 C 3.909853 4.082576 6.355518 2.844482 5.035833 15 C 1.750636 4.183278 7.848982 3.016888 4.328338 16 C 5.273199 1.351959 3.592066 3.738276 3.452354 17 C 6.273391 3.616570 3.612694 2.746651 3.666348 18 C 2.537009 6.305183 9.986144 4.390815 5.708638 19 C 6.581543 2.333245 2.345755 4.868298 4.491749 20 C 7.425457 4.111441 2.355562 4.135616 4.659812 21 C 5.993889 3.760655 6.062536 4.214079 1.341568 22 C 1.711744 6.067732 10.179141 5.134189 5.920692 23 C 7.531040 3.589801 1.341188 4.993610 4.983134 24 C 3.977679 7.682362 11.138677 5.189668 6.673526 25 C 7.103733 5.340566 6.586606 4.039036 2.094123 26 C 4.697074 8.774922 12.446366 6.559092 7.810781 27 C 4.978578 8.106071 11.073881 4.913525 6.750725 28 C 6.072043 10.049614 13.548004 7.485089 8.834642 29 C 6.294597 9.468872 12.292411 6.087307 7.908992 30 C 6.762428 10.365579 13.482005 7.285617 8.881997 31 C 8.186001 11.754564 14.738605 8.512048 10.121243 32 H 2.767214 2.358992 6.098870 3.308587 4.091003 33 H 3.301600 3.887204 7.440223 2.597614 2.071914 34 H 3.445626 2.295780 6.355221 3.358213 2.058602 35 H 4.380709 4.945853 6.896426 2.564502 5.223765 36 H 4.779375 3.872087 5.409153 3.138390 5.170915 37 H 3.807657 4.590658 7.040995 3.870901 5.943977 38 H 5.205733 4.602759 6.397627 0.977368 2.457842 39 H 6.471692 4.495063 4.497033 2.325666 3.873395 40 H 6.992334 2.569313 2.610964 5.841065 5.187210 41 H 8.375458 5.195602 2.599357 4.755104 5.459993 42 H 5.904660 3.377098 6.084988 4.884767 2.131315 43 H 2.446990 6.883605 11.145400 6.178778 6.748140 44 H 8.034837 6.344970 7.082518 4.635517 3.135782 45 H 4.424837 8.750059 12.687223 7.052628 8.055177 46 H 4.914995 7.485182 10.149773 3.987483 6.086825 47 H 6.768103 10.907242 14.542215 8.523249 9.743132 48 H 7.119721 9.943015 12.407360 6.244932 8.211016 6 7 8 9 10 6 N 0.000000 7 N 5.124750 0.000000 8 N 6.998918 2.250466 0.000000 9 N 7.616634 10.765007 12.785714 0.000000 10 C 3.238754 2.987322 4.495492 10.403146 0.000000 11 C 2.498335 4.468238 5.937651 10.060086 1.564200 12 C 3.617028 2.430011 3.607480 10.488251 1.548402 13 C 4.675033 3.428085 4.390521 11.836907 1.535827 14 C 3.031699 5.414922 7.021854 10.119819 2.557209 15 C 1.299399 4.911011 6.514902 8.875719 2.563437 16 C 5.538372 4.296768 4.640028 12.948647 2.578690 17 C 5.489157 3.722582 4.721817 12.211672 2.550188 18 C 1.378524 6.032123 7.812810 6.863357 4.452885 19 C 6.864812 5.216689 5.181611 14.238394 3.868961 20 C 6.825106 4.742022 5.253760 13.559852 3.846186 21 C 6.095089 2.199357 1.325639 12.371417 3.599403 22 C 2.316075 6.509562 8.000160 7.766899 4.829260 23 C 7.396070 5.378400 5.447948 14.492691 4.334035 24 C 2.457254 6.758882 8.675526 5.393143 5.564848 25 C 6.436836 1.323346 1.354302 11.819621 4.133582 26 C 3.744670 7.946284 9.760745 4.831703 6.854844 27 C 2.839982 6.565350 8.656187 4.831619 5.627846 28 C 4.881176 8.811987 10.695807 3.510098 7.956351 29 C 4.224342 7.584355 9.694013 3.510269 6.922185 30 C 5.076668 8.653557 10.668818 2.591537 7.989448 31 C 6.470960 9.788261 11.811673 1.163683 9.307351 32 H 3.329373 4.966473 6.075319 10.944228 2.143608 33 H 3.015152 2.727583 4.161619 9.525896 2.163114 34 H 4.097029 3.303883 3.918547 11.171594 2.194573 35 H 2.806384 5.343254 7.192064 9.343211 2.840940 36 H 4.069232 5.535789 6.961342 11.088151 2.769879 37 H 3.265411 6.415878 7.976730 10.162018 3.504849 38 H 3.781309 1.951389 4.074689 9.728676 1.937188 39 H 5.253652 3.585337 4.974989 11.501003 2.712382 40 H 7.602752 6.044429 5.722930 15.084967 4.731482 41 H 7.559813 5.323714 5.849676 13.956456 4.715775 42 H 6.447295 3.228697 2.155781 12.982563 4.004791 43 H 3.360383 7.369209 8.749413 7.733208 5.849577 44 H 7.137534 2.104418 2.153315 11.979909 4.969624 45 H 4.104744 8.354592 10.016130 5.632947 7.144879 46 H 2.465128 5.814815 7.980235 5.649711 4.846599 47 H 5.845781 9.763473 11.576191 3.494881 8.935025 48 H 4.855001 7.720406 9.886766 3.495124 7.248780 11 12 13 14 15 11 C 0.000000 12 C 2.548035 0.000000 13 C 2.528939 2.529677 0.000000 14 C 1.531739 3.911497 3.056108 0.000000 15 C 1.506450 2.930600 3.882657 2.489213 0.000000 16 C 3.167770 3.095794 1.395969 3.802801 4.511703 17 C 3.572688 3.644121 1.397930 3.614998 4.918983 18 C 3.677989 4.496210 5.922006 4.282329 2.222189 19 C 4.447310 4.399337 2.452200 4.816821 5.848056 20 C 4.748493 4.808208 2.443588 4.663287 6.174730 21 C 4.899479 2.533349 3.608818 6.114320 5.458448 22 C 3.916419 4.626128 6.215300 4.754343 2.440584 23 C 5.077514 5.086797 2.798321 5.154679 6.540737 24 C 4.946130 5.624239 7.057669 5.340559 3.587229 25 C 5.653343 3.481946 4.230084 6.592807 6.171769 26 C 6.172047 6.768220 8.356253 6.605578 4.730083 27 C 5.235640 5.872851 7.069519 5.405339 4.131624 28 C 7.366687 7.899147 9.460544 7.686835 5.979412 29 C 6.598286 7.143860 8.340114 6.678105 5.516481 30 C 7.553819 8.067235 9.457621 7.722059 6.312070 31 C 8.928552 9.389801 10.756237 9.029736 7.722188 32 H 1.093366 2.799791 2.646832 2.147731 2.106650 33 H 2.807247 1.092734 3.467007 4.172983 2.608973 34 H 2.760273 1.089509 2.834356 4.225865 3.148537 35 H 2.169206 4.210661 3.525101 1.091027 2.750526 36 H 2.172785 4.235768 2.675438 1.092865 3.444083 37 H 2.164074 4.705964 3.999485 1.092964 2.719725 38 H 3.226651 2.414104 2.740215 3.808292 3.744541 39 H 3.761637 3.881590 2.132055 3.638001 4.939095 40 H 5.159102 5.080789 3.428003 5.592664 6.493351 41 H 5.631177 5.717416 3.428841 5.371471 7.027828 42 H 5.083600 2.873070 3.913269 6.377213 5.642983 43 H 4.950793 5.505164 7.220324 5.793714 3.500857 44 H 6.503790 4.465187 5.030849 7.315674 7.007195 45 H 6.353061 6.943840 8.625194 6.900650 4.856642 46 H 4.590562 5.266639 6.222067 4.661333 3.730143 47 H 8.302933 8.802936 10.445313 8.655452 6.873547 48 H 7.065091 7.571600 8.586875 7.016902 6.149179 16 17 18 19 20 16 C 0.000000 17 C 2.372191 0.000000 18 C 6.671909 6.817542 0.000000 19 C 1.385214 2.783992 8.027830 0.000000 20 C 2.759815 1.391611 8.153825 2.426414 0.000000 21 C 3.720854 4.300365 6.886361 4.477597 4.977505 22 C 6.700421 7.305581 1.373407 8.052812 8.575982 23 C 2.368601 2.386092 8.661602 1.387355 1.386631 24 C 7.944620 7.794799 1.470390 9.290965 9.162728 25 C 4.872853 4.348578 7.303291 5.537942 5.069528 26 C 9.161599 9.156727 2.509284 10.522805 10.521487 27 C 8.140135 7.572333 2.485307 9.435079 8.940819 28 C 10.356789 10.150858 3.778909 11.709508 11.526991 29 C 9.460892 8.740726 3.764252 10.737795 10.097050 30 C 10.495549 9.969144 4.271842 11.811812 11.339130 31 C 11.839699 11.185843 5.699680 13.140840 12.544863 32 H 2.760694 3.870928 4.307796 3.993875 4.842814 33 H 4.135680 4.494777 3.687413 5.467037 5.749643 34 H 2.891702 4.133596 4.836112 4.170765 5.128391 35 H 4.536034 3.815372 4.101063 5.544872 4.956400 36 H 3.321263 2.989834 5.349378 4.097168 3.821181 37 H 4.518706 4.618856 4.297861 5.474738 5.556995 38 H 4.024713 2.913730 4.928949 5.081025 4.232545 39 H 3.353188 1.083998 6.599000 3.867947 2.147468 40 H 2.152907 3.867524 8.687040 1.083592 3.412891 41 H 3.844122 2.165852 8.914046 3.402691 1.084384 42 H 3.646055 4.788765 7.164168 4.330550 5.346123 43 H 7.624177 8.348335 2.220183 8.967310 9.606551 44 H 5.762487 4.902134 8.003308 6.322764 5.528920 45 H 9.287667 9.550461 2.741998 10.652814 10.890915 46 H 7.374707 6.610701 2.675882 8.624218 7.967251 47 H 11.289392 11.181952 4.653188 12.651453 12.557160 48 H 9.796101 8.820116 4.632326 11.017182 10.141486 21 22 23 24 25 21 C 0.000000 22 C 6.937489 0.000000 23 C 5.032693 8.877989 0.000000 24 C 7.892120 2.536582 9.810740 0.000000 25 C 2.096773 7.713367 5.601106 8.008589 0.000000 26 C 8.961136 3.021358 11.117042 1.404132 9.150549 27 C 8.038105 3.776692 9.763249 1.404421 7.801107 28 C 10.003879 4.404152 12.219433 2.425558 9.981051 29 C 9.182961 4.957002 10.995688 2.427412 8.754717 30 C 10.108122 5.212754 12.168807 2.801608 9.804354 31 C 11.337671 6.616488 13.436889 4.229461 10.884429 32 H 4.917824 4.211655 4.865282 5.689951 6.029989 33 H 3.203435 3.875244 6.129528 4.720545 3.871233 34 H 2.645190 4.657188 5.115677 6.104761 4.140963 35 H 6.417570 4.869287 5.692866 4.909962 6.565222 36 H 6.120434 5.778823 4.282066 6.405183 6.589414 37 H 6.990659 4.625408 5.910744 5.364272 7.608549 38 H 3.697575 5.665266 5.132023 5.623108 3.168566 39 H 4.699875 7.276984 3.372487 7.406727 4.307684 40 H 4.976917 8.562765 2.163344 10.014118 6.275365 41 H 5.770100 9.440778 2.146258 9.824968 5.543474 42 H 1.081115 7.012189 5.124706 8.285249 3.156372 43 H 7.681576 1.080969 9.855354 2.945093 8.523097 44 H 3.142968 8.527372 6.192851 8.568024 1.081727 45 H 9.124701 2.723788 11.365249 2.165760 9.539415 46 H 7.409689 4.045433 8.854960 2.149140 7.065563 47 H 10.868695 5.062022 13.211653 3.408280 10.906078 48 H 9.495620 5.899414 11.143133 3.410880 8.841023 26 27 28 29 30 26 C 0.000000 27 C 2.417147 0.000000 28 C 1.384762 2.790648 0.000000 29 C 2.792993 1.385346 2.430920 0.000000 30 C 2.412205 2.410349 1.404083 1.402649 0.000000 31 C 3.716840 3.715936 2.452177 2.451479 1.427854 32 H 6.804306 6.152761 8.074913 7.531755 8.397048 33 H 5.809386 5.022565 6.912642 6.263685 7.112315 34 H 7.142331 6.556587 8.363374 7.867545 8.687911 35 H 6.236745 4.721110 7.183891 5.908657 7.046677 36 H 7.688114 6.393896 8.754000 7.636205 8.735214 37 H 6.505814 5.584347 7.611061 6.835863 7.758692 38 H 6.955486 5.274592 7.813447 6.355592 7.555726 39 H 8.798100 7.005410 9.684684 8.081857 9.369817 40 H 11.187857 10.265694 12.423205 11.595729 12.614455 41 H 11.208544 9.471798 12.140320 10.549088 11.844114 42 H 9.287042 8.591052 10.409737 9.791785 10.643396 43 H 2.912260 4.319585 4.245913 5.317397 5.289774 44 H 9.709625 8.210779 10.429401 9.043770 10.127254 45 H 1.084674 3.406871 2.130232 3.877563 3.388863 46 H 3.395950 1.083761 3.874346 2.145130 3.395931 47 H 2.145816 3.875399 1.084758 3.413997 2.162037 48 H 3.877987 2.147918 3.414193 1.085001 2.160533 31 32 33 34 35 31 C 0.000000 32 H 9.797498 0.000000 33 H 8.429001 3.243953 0.000000 34 H 10.049559 2.578978 1.777996 0.000000 35 H 8.290287 3.058728 4.305731 4.753195 0.000000 36 H 10.016850 2.495645 4.729646 4.505652 1.775832 37 H 9.069881 2.470064 4.877424 4.862058 1.773994 38 H 8.724523 4.036054 2.591114 3.466345 3.520555 39 H 10.518243 4.326865 4.535408 4.594754 3.516872 40 H 13.970075 4.520365 6.142536 4.647928 6.417146 41 H 12.986231 5.821569 6.603733 6.130082 5.514131 42 H 11.919244 4.870798 3.589147 2.545211 6.838091 43 H 6.622267 5.144430 4.713412 5.441991 5.925026 44 H 11.111343 6.966080 4.764934 5.193371 7.168234 45 H 4.580346 6.829859 6.002272 7.157833 6.692198 46 H 4.593615 5.594380 4.534724 6.047718 3.878500 47 H 2.677505 8.948381 7.797315 9.202177 8.198533 48 H 2.676381 8.065229 6.754168 8.390161 6.133845 36 37 38 39 40 36 H 0.000000 37 H 1.771394 0.000000 38 H 4.017975 4.840441 0.000000 39 H 3.164276 4.696839 2.432155 0.000000 40 H 4.898991 6.120204 6.057358 4.951452 0.000000 41 H 4.496948 6.263535 4.782626 2.497738 4.301922 42 H 6.366861 7.149981 4.524813 5.362274 4.608103 43 H 6.812996 5.584008 6.659923 8.339943 9.410759 44 H 7.284401 8.363403 3.693468 4.697210 7.094405 45 H 7.987678 6.704450 7.476674 9.303479 11.229787 46 H 5.576898 4.990022 4.366046 5.987309 9.506708 47 H 9.733904 8.517034 8.842825 10.742406 13.327602 48 H 7.891621 7.259680 6.446190 8.056049 11.932288 41 42 43 44 45 41 H 0.000000 42 H 6.228057 0.000000 43 H 10.490107 7.686645 0.000000 44 H 5.814497 4.174198 9.338401 0.000000 45 H 11.650070 9.329649 2.250169 10.180874 0.000000 46 H 8.451743 8.026365 4.794889 7.449694 4.300233 47 H 13.192217 11.227982 4.692295 11.362116 2.451440 48 H 10.488660 10.193142 6.339484 9.011678 4.962535 46 47 48 46 H 0.000000 47 H 4.959101 0.000000 48 H 2.477132 4.310748 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740665 0.0620560 0.0593289 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3088.4222999950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.004455 0.012465 0.002234 Rot= 1.000000 -0.000540 -0.000006 0.000683 Ang= -0.10 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= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3363 2828. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1469 491. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20922137 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000484021 -0.000069761 0.000084364 2 9 0.000161664 -0.000414819 0.000137953 3 9 0.000120451 -0.000042458 0.000085747 4 8 0.000053185 0.000621510 0.000535799 5 7 0.000821773 0.001012021 -0.001378298 6 7 0.000428220 0.000242859 0.000326917 7 7 0.001457020 -0.002091333 -0.001050802 8 7 -0.001200317 0.000529224 0.000939783 9 7 -0.000545706 -0.000157143 0.000214463 10 6 -0.000180616 -0.000123779 0.000313553 11 6 -0.000115202 0.000845341 -0.000789690 12 6 0.000398903 0.000044572 -0.000470191 13 6 -0.000184501 0.000446635 -0.000319129 14 6 0.000152000 0.000239709 0.000091145 15 6 0.000553985 0.000289311 -0.000048446 16 6 0.000197059 0.000139549 -0.000110637 17 6 0.000349792 -0.000218739 0.000434186 18 6 -0.000426657 -0.000083151 -0.000838182 19 6 -0.000240883 -0.000023977 -0.000376742 20 6 -0.000171212 -0.000132619 0.000248699 21 6 -0.000039939 0.001814741 -0.001923633 22 6 -0.000175126 -0.000000140 0.000214741 23 6 -0.000086674 0.000087367 -0.000046341 24 6 -0.000025405 0.000122093 -0.000478466 25 6 -0.000269205 -0.002163256 0.002926092 26 6 -0.000385221 0.000187858 -0.000591922 27 6 -0.000380937 -0.000460500 0.001064105 28 6 -0.000333476 0.000183569 -0.000722427 29 6 0.000467121 -0.000141406 0.000737058 30 6 -0.000015340 -0.000053539 0.000224314 31 6 0.001127250 0.000302162 -0.000407763 32 1 -0.000649712 -0.000149924 0.000420171 33 1 0.000288447 -0.000203218 -0.000054226 34 1 -0.000005606 -0.000051497 0.000044661 35 1 0.000076426 0.000135200 0.000007055 36 1 0.000001575 0.000014759 0.000029053 37 1 0.000164131 -0.000061228 -0.000021335 38 1 -0.000486737 -0.000706191 0.000353158 39 1 0.000164226 0.000022780 0.000052288 40 1 0.000051831 0.000036102 -0.000111630 41 1 0.000025510 -0.000006969 0.000180067 42 1 -0.000261315 0.000207333 -0.000106515 43 1 -0.000201824 0.000039257 -0.000121630 44 1 -0.000061770 -0.000120708 0.000291233 45 1 -0.000043980 -0.000058835 0.000067002 46 1 -0.000377600 -0.000092631 0.000054566 47 1 0.000115887 0.000090783 -0.000251534 48 1 0.000172527 -0.000026911 0.000141367 ------------------------------------------------------------------- Cartesian Forces: Max 0.002926092 RMS 0.000577626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002497499 RMS 0.000496632 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= -2.15D-04 DEPred=-4.37D-04 R= 4.92D-01 Trust test= 4.92D-01 RLast= 2.43D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00248 0.00289 0.00358 0.00699 0.00738 Eigenvalues --- 0.01032 0.01156 0.01249 0.01396 0.01676 Eigenvalues --- 0.01689 0.01693 0.01694 0.01755 0.01785 Eigenvalues --- 0.01968 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02155 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02272 0.02292 0.02359 0.02457 Eigenvalues --- 0.02505 0.02529 0.02563 0.03728 0.04720 Eigenvalues --- 0.04830 0.05143 0.05473 0.05578 0.05669 Eigenvalues --- 0.05842 0.06427 0.06875 0.09284 0.12703 Eigenvalues --- 0.13896 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16149 0.16897 Eigenvalues --- 0.17032 0.18234 0.18718 0.21759 0.22185 Eigenvalues --- 0.22500 0.23019 0.23333 0.23627 0.23856 Eigenvalues --- 0.24026 0.24444 0.24640 0.24855 0.24990 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25988 0.27115 0.27750 0.28984 0.29309 Eigenvalues --- 0.29382 0.30912 0.32213 0.33075 0.34417 Eigenvalues --- 0.34440 0.34454 0.34573 0.34729 0.34832 Eigenvalues --- 0.35314 0.35393 0.35402 0.35470 0.35485 Eigenvalues --- 0.35526 0.35606 0.35750 0.35826 0.35892 Eigenvalues --- 0.35999 0.39023 0.41004 0.41553 0.42290 Eigenvalues --- 0.42754 0.42922 0.44371 0.45320 0.45636 Eigenvalues --- 0.46592 0.46703 0.47247 0.47340 0.47583 Eigenvalues --- 0.47637 0.47998 0.48230 0.49384 0.51807 Eigenvalues --- 0.52344 0.53013 0.55316 0.56378 0.59431 Eigenvalues --- 0.61375 0.64636 1.25812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.32779093D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.33678 0.24692 0.41630 Iteration 1 RMS(Cart)= 0.04489427 RMS(Int)= 0.00018818 Iteration 2 RMS(Cart)= 0.00056899 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30822 -0.00022 0.00257 -0.00307 -0.00050 3.30772 R2 3.23473 0.00007 0.00277 -0.00273 0.00004 3.23477 R3 2.55483 0.00024 0.00284 -0.00277 0.00007 2.55491 R4 2.53448 -0.00013 -0.00338 0.00344 0.00006 2.53454 R5 2.65818 -0.00095 -0.00419 0.00324 -0.00095 2.65723 R6 1.84696 -0.00062 -0.00064 0.00030 -0.00034 1.84661 R7 2.55590 -0.00204 -0.00193 0.00014 -0.00179 2.55411 R8 2.73964 -0.00083 -0.00218 0.00162 -0.00056 2.73908 R9 2.53520 0.00087 0.00276 -0.00201 0.00075 2.53595 R10 2.45551 -0.00046 -0.00314 0.00292 -0.00023 2.45528 R11 2.60503 -0.00111 -0.00213 0.00100 -0.00114 2.60390 R12 2.50076 0.00048 0.00092 -0.00047 0.00045 2.50122 R13 2.50510 -0.00203 -0.00450 0.00292 -0.00158 2.50352 R14 2.55926 -0.00047 -0.00180 0.00122 -0.00058 2.55868 R15 2.19904 -0.00061 -0.00096 0.00075 -0.00021 2.19883 R16 2.95591 -0.00169 -0.00109 -0.00218 -0.00327 2.95264 R17 2.92606 -0.00121 -0.00144 -0.00049 -0.00193 2.92412 R18 2.90229 -0.00039 -0.00093 0.00052 -0.00041 2.90188 R19 2.89457 -0.00028 -0.00075 0.00031 -0.00044 2.89413 R20 2.84678 -0.00056 -0.00147 0.00054 -0.00093 2.84585 R21 2.06616 0.00074 0.00190 -0.00111 0.00079 2.06695 R22 2.06497 0.00022 0.00046 -0.00013 0.00033 2.06530 R23 2.05887 0.00006 0.00058 -0.00037 0.00021 2.05909 R24 2.63800 -0.00011 -0.00108 0.00112 0.00004 2.63804 R25 2.64171 -0.00072 -0.00105 0.00031 -0.00074 2.64097 R26 2.06174 0.00009 -0.00030 0.00048 0.00018 2.06192 R27 2.06522 -0.00002 0.00023 -0.00028 -0.00005 2.06517 R28 2.06540 0.00011 0.00026 -0.00010 0.00016 2.06556 R29 2.61768 0.00021 -0.00029 0.00055 0.00026 2.61793 R30 2.62976 0.00010 -0.00054 0.00066 0.00013 2.62989 R31 2.04846 0.00008 0.00031 -0.00025 0.00006 2.04852 R32 2.59536 0.00040 0.00001 0.00044 0.00045 2.59582 R33 2.77863 -0.00026 -0.00019 -0.00020 -0.00039 2.77824 R34 2.62172 -0.00034 0.00021 -0.00063 -0.00041 2.62131 R35 2.04769 -0.00012 -0.00027 0.00010 -0.00017 2.04752 R36 2.62035 -0.00026 0.00001 -0.00034 -0.00033 2.62002 R37 2.04919 -0.00018 -0.00025 -0.00001 -0.00026 2.04893 R38 2.04301 -0.00007 0.00026 -0.00039 -0.00013 2.04288 R39 2.04273 -0.00022 -0.00047 0.00016 -0.00031 2.04242 R40 2.65343 -0.00042 -0.00185 0.00145 -0.00040 2.65302 R41 2.65397 -0.00127 -0.00201 0.00058 -0.00143 2.65254 R42 2.04417 -0.00029 -0.00046 0.00002 -0.00043 2.04374 R43 2.61682 0.00037 0.00024 0.00017 0.00041 2.61723 R44 2.04974 0.00009 0.00081 -0.00073 0.00008 2.04982 R45 2.61792 0.00057 0.00053 0.00008 0.00061 2.61854 R46 2.04801 0.00028 0.00074 -0.00034 0.00040 2.04841 R47 2.65333 -0.00085 -0.00168 0.00075 -0.00094 2.65239 R48 2.04990 -0.00004 0.00018 -0.00026 -0.00008 2.04982 R49 2.65062 -0.00045 -0.00122 0.00074 -0.00048 2.65014 R50 2.05035 -0.00014 0.00007 -0.00029 -0.00022 2.05013 R51 2.69825 0.00062 0.00191 -0.00118 0.00072 2.69898 A1 1.56440 -0.00055 -0.00232 0.00143 -0.00089 1.56351 A2 1.87316 -0.00113 0.00033 -0.00319 -0.00286 1.87030 A3 2.09823 -0.00145 -0.00184 -0.00003 -0.00186 2.09637 A4 1.91016 0.00070 -0.00067 0.00166 0.00098 1.91114 A5 2.27427 0.00074 0.00241 -0.00166 0.00075 2.27502 A6 1.95698 -0.00011 0.00160 -0.00218 -0.00059 1.95639 A7 1.79755 -0.00213 -0.00323 -0.00101 -0.00425 1.79331 A8 1.79691 -0.00203 -0.00342 -0.00148 -0.00490 1.79202 A9 1.87565 0.00045 -0.00003 -0.00132 -0.00135 1.87431 A10 1.90816 -0.00080 -0.00228 -0.00086 -0.00313 1.90503 A11 1.92986 -0.00005 0.00079 0.00019 0.00098 1.93085 A12 1.91799 -0.00020 0.00071 -0.00133 -0.00062 1.91737 A13 1.90809 -0.00022 -0.00227 0.00445 0.00218 1.91028 A14 1.92350 0.00081 0.00299 -0.00115 0.00184 1.92534 A15 1.94383 0.00039 -0.00294 0.00321 0.00028 1.94411 A16 1.97537 -0.00064 -0.00332 0.00012 -0.00319 1.97219 A17 1.85311 -0.00003 0.00086 -0.00012 0.00073 1.85384 A18 1.92036 0.00003 -0.00112 0.00029 -0.00080 1.91956 A19 1.89628 0.00005 0.00509 -0.00282 0.00227 1.89856 A20 1.87068 0.00021 0.00208 -0.00105 0.00103 1.87171 A21 1.94890 -0.00172 -0.00133 -0.00153 -0.00286 1.94604 A22 1.89089 0.00041 0.00093 -0.00082 0.00012 1.89101 A23 1.87592 0.00084 0.00259 -0.00056 0.00204 1.87796 A24 1.89795 0.00009 -0.00447 0.00326 -0.00121 1.89674 A25 1.94445 0.00060 0.00031 0.00122 0.00154 1.94599 A26 1.90462 -0.00020 0.00212 -0.00171 0.00042 1.90503 A27 2.14864 0.00019 0.00166 -0.00144 0.00023 2.14887 A28 2.10613 -0.00030 -0.00187 0.00153 -0.00033 2.10581 A29 2.02841 0.00012 0.00018 -0.00009 0.00010 2.02851 A30 1.92807 -0.00021 -0.00563 0.00512 -0.00051 1.92757 A31 1.93112 0.00000 0.00019 -0.00005 0.00015 1.93127 A32 1.91899 0.00007 0.00145 -0.00122 0.00024 1.91922 A33 1.89909 0.00009 0.00137 -0.00131 0.00007 1.89916 A34 1.89607 0.00001 0.00110 -0.00139 -0.00029 1.89578 A35 1.88967 0.00003 0.00165 -0.00130 0.00035 1.89002 A36 1.98025 0.00058 0.00074 0.00039 0.00114 1.98139 A37 2.10867 -0.00025 0.00120 -0.00174 -0.00053 2.10814 A38 2.19366 -0.00034 -0.00173 0.00122 -0.00050 2.19316 A39 2.08310 0.00006 -0.00012 0.00030 0.00018 2.08329 A40 2.04114 0.00008 0.00012 -0.00010 0.00002 2.04116 A41 2.15895 -0.00013 -0.00001 -0.00020 -0.00020 2.15874 A42 2.13493 -0.00004 -0.00053 0.00047 -0.00006 2.13487 A43 2.05709 -0.00014 -0.00398 0.00391 -0.00007 2.05702 A44 2.09114 0.00018 0.00452 -0.00439 0.00013 2.09127 A45 2.00054 -0.00001 -0.00086 0.00085 -0.00001 2.00054 A46 2.07986 -0.00075 -0.00350 0.00206 -0.00144 2.07842 A47 2.20278 0.00076 0.00435 -0.00291 0.00144 2.20422 A48 2.04840 0.00005 0.00089 -0.00076 0.00013 2.04853 A49 2.11024 0.00001 0.00069 -0.00068 0.00001 2.11026 A50 2.12454 -0.00006 -0.00158 0.00144 -0.00014 2.12440 A51 2.06604 0.00013 0.00155 -0.00133 0.00022 2.06626 A52 2.12116 -0.00004 0.00105 -0.00116 -0.00011 2.12105 A53 2.09599 -0.00009 -0.00260 0.00249 -0.00011 2.09588 A54 1.92391 0.00096 0.00276 -0.00033 0.00243 1.92634 A55 2.14430 -0.00014 -0.00029 0.00010 -0.00019 2.14411 A56 2.21493 -0.00081 -0.00245 0.00019 -0.00226 2.21268 A57 1.92257 0.00009 0.00084 -0.00049 0.00035 1.92292 A58 2.10656 -0.00012 0.00084 -0.00132 -0.00048 2.10609 A59 2.25403 0.00002 -0.00168 0.00181 0.00013 2.25416 A60 2.06923 -0.00002 0.00063 -0.00069 -0.00007 2.06917 A61 2.08431 0.00015 0.00147 -0.00122 0.00025 2.08456 A62 2.12965 -0.00013 -0.00210 0.00191 -0.00019 2.12946 A63 2.12209 0.00085 0.00349 -0.00178 0.00171 2.12381 A64 2.08805 -0.00062 -0.00330 0.00213 -0.00117 2.08688 A65 2.07304 -0.00023 -0.00019 -0.00036 -0.00054 2.07250 A66 1.99619 0.00250 0.00457 0.00116 0.00573 2.00192 A67 2.12520 -0.00112 -0.00145 -0.00102 -0.00247 2.12273 A68 2.16177 -0.00138 -0.00312 -0.00012 -0.00325 2.15853 A69 2.10924 0.00018 0.00030 0.00007 0.00037 2.10961 A70 2.10176 -0.00014 -0.00134 0.00105 -0.00029 2.10147 A71 2.07216 -0.00004 0.00102 -0.00111 -0.00008 2.07208 A72 2.11084 -0.00004 -0.00148 0.00142 -0.00006 2.11078 A73 2.07546 -0.00026 -0.00337 0.00268 -0.00069 2.07477 A74 2.09689 0.00030 0.00485 -0.00410 0.00075 2.09764 A75 2.09006 0.00026 0.00162 -0.00111 0.00051 2.09058 A76 2.09752 0.00016 0.00230 -0.00173 0.00057 2.09809 A77 2.09559 -0.00042 -0.00393 0.00284 -0.00108 2.09451 A78 2.08847 0.00048 0.00321 -0.00223 0.00098 2.08945 A79 2.09980 -0.00006 0.00056 -0.00054 0.00002 2.09981 A80 2.09492 -0.00043 -0.00377 0.00277 -0.00100 2.09392 A81 2.09471 -0.00065 -0.00347 0.00221 -0.00126 2.09344 A82 2.09386 0.00026 0.00091 -0.00037 0.00054 2.09440 A83 2.09462 0.00040 0.00257 -0.00184 0.00072 2.09534 A84 3.14086 0.00007 0.00028 0.00093 0.00120 3.14207 A85 3.14133 -0.00000 -0.00023 0.00039 0.00016 3.14149 D1 0.00692 0.00001 -0.00051 0.00070 0.00019 0.00712 D2 3.11318 0.00009 0.00677 -0.00323 0.00352 3.11670 D3 -0.00346 -0.00005 -0.00038 -0.00120 -0.00159 -0.00505 D4 3.13186 -0.00003 -0.00012 -0.00085 -0.00097 3.13089 D5 -2.79392 -0.00006 0.00756 -0.00701 0.00055 -2.79336 D6 -0.71287 -0.00048 0.00714 -0.00984 -0.00270 -0.71557 D7 1.40790 -0.00003 0.00988 -0.01171 -0.00183 1.40607 D8 3.10686 0.00011 -0.00048 0.00223 0.00174 3.10860 D9 -0.00344 0.00022 0.00229 0.00318 0.00547 0.00203 D10 -1.00119 0.00047 -0.00010 0.00918 0.00908 -0.99212 D11 1.08854 -0.00019 -0.00581 0.01174 0.00593 1.09446 D12 -3.13873 0.00024 -0.00140 0.00898 0.00758 -3.13115 D13 2.10170 0.00032 -0.00362 0.00807 0.00445 2.10615 D14 -2.09176 -0.00035 -0.00934 0.01063 0.00130 -2.09046 D15 -0.03584 0.00009 -0.00492 0.00788 0.00296 -0.03289 D16 -0.00218 -0.00019 -0.00197 -0.00307 -0.00504 -0.00722 D17 -3.13441 -0.00017 -0.00445 0.00082 -0.00363 -3.13804 D18 -3.10831 -0.00001 0.00129 -0.00203 -0.00075 -3.10905 D19 0.04264 0.00001 -0.00118 0.00185 0.00067 0.04332 D20 -0.00831 0.00004 0.00125 0.00003 0.00128 -0.00703 D21 -3.11253 -0.00006 -0.00649 0.00426 -0.00224 -3.11478 D22 0.00566 -0.00008 -0.00159 -0.00100 -0.00260 0.00307 D23 -3.13302 -0.00002 0.00003 -0.00045 -0.00041 -3.13343 D24 0.00808 -0.00018 -0.00193 -0.00235 -0.00428 0.00380 D25 -3.13934 -0.00009 -0.00198 0.00005 -0.00193 -3.14126 D26 0.00663 0.00006 0.00071 0.00150 0.00221 0.00884 D27 3.13839 0.00005 0.00331 -0.00258 0.00073 3.13913 D28 -0.00938 0.00007 0.00081 0.00060 0.00141 -0.00797 D29 3.13818 -0.00002 0.00085 -0.00186 -0.00101 3.13718 D30 -0.95238 0.00000 0.02767 0.00316 0.03084 -0.92154 D31 1.22207 -0.00014 0.02138 0.00618 0.02755 1.24962 D32 -3.01367 -0.00025 0.02263 0.00489 0.02752 -2.98615 D33 -3.02713 0.00081 0.03002 0.00571 0.03573 -2.99139 D34 -0.85267 0.00066 0.02373 0.00872 0.03244 -0.82023 D35 1.19477 0.00056 0.02498 0.00743 0.03241 1.22718 D36 1.14286 0.00008 0.02732 0.00514 0.03247 1.17533 D37 -2.96587 -0.00007 0.02103 0.00816 0.02918 -2.93669 D38 -0.91843 -0.00018 0.02228 0.00687 0.02915 -0.88928 D39 1.17236 -0.00051 -0.01654 -0.00881 -0.02534 1.14702 D40 -0.91320 -0.00003 -0.01401 -0.00896 -0.02296 -0.93616 D41 -3.01303 -0.00021 -0.01392 -0.00972 -0.02365 -3.03668 D42 -3.05617 -0.00056 -0.01750 -0.01169 -0.02919 -3.08536 D43 1.14146 -0.00007 -0.01497 -0.01184 -0.02681 1.11465 D44 -0.95837 -0.00025 -0.01488 -0.01261 -0.02749 -0.98586 D45 -0.95226 -0.00045 -0.01795 -0.00775 -0.02570 -0.97796 D46 -3.03782 0.00004 -0.01542 -0.00790 -0.02332 -3.06114 D47 1.14554 -0.00014 -0.01533 -0.00867 -0.02400 1.12153 D48 -3.08139 -0.00001 -0.01696 0.01262 -0.00434 -3.08572 D49 0.05903 0.00017 -0.00925 0.00766 -0.00159 0.05743 D50 1.14015 -0.00039 -0.01601 0.01139 -0.00462 1.13553 D51 -2.00262 -0.00021 -0.00830 0.00643 -0.00187 -2.00449 D52 -0.96969 -0.00051 -0.01732 0.01091 -0.00641 -0.97610 D53 2.17072 -0.00033 -0.00961 0.00595 -0.00366 2.16706 D54 1.13291 -0.00027 -0.00462 -0.00201 -0.00663 1.12628 D55 -0.97124 -0.00024 -0.00278 -0.00370 -0.00648 -0.97772 D56 -3.05774 -0.00033 -0.00589 -0.00128 -0.00717 -3.06491 D57 -1.07214 0.00026 0.00267 -0.00476 -0.00209 -1.07423 D58 3.10690 0.00029 0.00451 -0.00645 -0.00194 3.10496 D59 1.02039 0.00019 0.00141 -0.00403 -0.00262 1.01777 D60 -3.11516 -0.00005 -0.00218 -0.00203 -0.00420 -3.11936 D61 1.06388 -0.00002 -0.00034 -0.00371 -0.00405 1.05983 D62 -1.02263 -0.00011 -0.00345 -0.00129 -0.00473 -1.02736 D63 1.94207 -0.00021 -0.00037 -0.00392 -0.00429 1.93778 D64 -1.23943 -0.00009 0.00789 -0.00840 -0.00050 -1.23994 D65 -2.15397 -0.00016 -0.00756 0.00064 -0.00692 -2.16089 D66 0.94771 -0.00004 0.00070 -0.00384 -0.00313 0.94458 D67 -0.09505 0.00005 -0.00087 -0.00318 -0.00404 -0.09909 D68 3.00663 0.00017 0.00739 -0.00765 -0.00026 3.00637 D69 0.00020 -0.00016 0.00080 -0.00103 -0.00023 -0.00004 D70 3.13896 0.00008 0.00450 -0.00306 0.00142 3.14038 D71 -3.14026 -0.00032 -0.00660 0.00373 -0.00287 3.14005 D72 -0.00150 -0.00009 -0.00291 0.00169 -0.00121 -0.00271 D73 -3.14009 -0.00005 -0.00416 0.00326 -0.00091 -3.14100 D74 0.00948 -0.00009 -0.00457 0.00424 -0.00034 0.00914 D75 0.00040 0.00011 0.00302 -0.00137 0.00165 0.00205 D76 -3.13321 0.00008 0.00262 -0.00039 0.00223 -3.13099 D77 3.14021 0.00023 0.00437 -0.00276 0.00161 -3.14137 D78 -0.00013 0.00018 0.00337 -0.00219 0.00118 0.00104 D79 0.00138 -0.00000 0.00075 -0.00077 -0.00001 0.00137 D80 -3.13896 -0.00005 -0.00024 -0.00020 -0.00044 -3.13940 D81 0.00073 -0.00006 -0.00104 0.00017 -0.00087 -0.00014 D82 -3.13982 -0.00004 -0.00148 0.00120 -0.00028 -3.14011 D83 3.13419 -0.00002 -0.00066 -0.00079 -0.00145 3.13274 D84 -0.00636 -0.00000 -0.00111 0.00024 -0.00087 -0.00723 D85 -0.00034 0.00008 0.00118 0.00150 0.00268 0.00234 D86 -3.13498 0.00007 0.00088 0.00113 0.00201 -3.13298 D87 3.13810 0.00002 -0.00061 0.00091 0.00031 3.13841 D88 0.00346 -0.00000 -0.00091 0.00054 -0.00037 0.00309 D89 -3.03031 -0.00006 0.00188 -0.00465 -0.00277 -3.03308 D90 0.11172 -0.00007 0.00228 -0.00532 -0.00304 0.10868 D91 0.11456 0.00001 0.00373 -0.00404 -0.00031 0.11426 D92 -3.02659 -0.00000 0.00413 -0.00471 -0.00058 -3.02717 D93 -3.14087 -0.00003 -0.00052 -0.00014 -0.00066 -3.14153 D94 -0.00014 0.00006 0.00145 -0.00056 0.00089 0.00075 D95 -0.00053 0.00002 0.00049 -0.00072 -0.00023 -0.00076 D96 3.14019 0.00011 0.00246 -0.00114 0.00132 3.14151 D97 3.13985 0.00006 0.00067 0.00042 0.00110 3.14094 D98 -0.00087 -0.00004 -0.00131 0.00084 -0.00047 -0.00134 D99 -0.00277 0.00004 0.00112 -0.00059 0.00052 -0.00225 D100 3.13970 -0.00005 -0.00087 -0.00017 -0.00104 3.13866 D101 -3.13609 -0.00001 0.00078 -0.00098 -0.00019 -3.13629 D102 0.01288 0.00001 0.00207 -0.00198 0.00009 0.01297 D103 0.00507 0.00000 0.00039 -0.00031 0.00007 0.00514 D104 -3.12915 0.00002 0.00167 -0.00131 0.00036 -3.12879 D105 3.13751 -0.00000 -0.00109 0.00116 0.00006 3.13757 D106 -0.00197 -0.00000 -0.00127 0.00125 -0.00002 -0.00199 D107 -0.00366 -0.00001 -0.00071 0.00051 -0.00020 -0.00386 D108 3.14005 -0.00001 -0.00088 0.00060 -0.00028 3.13977 D109 -0.00303 0.00000 0.00022 -0.00013 0.00008 -0.00294 D110 -3.14083 0.00001 0.00054 -0.00031 0.00023 -3.14060 D111 3.13131 -0.00001 -0.00105 0.00086 -0.00019 3.13112 D112 -0.00649 -0.00000 -0.00073 0.00069 -0.00005 -0.00654 D113 0.00023 0.00001 0.00042 -0.00025 0.00017 0.00040 D114 -3.13949 -0.00001 0.00001 -0.00016 -0.00015 -3.13964 D115 3.13968 0.00001 0.00059 -0.00034 0.00025 3.13993 D116 -0.00004 -0.00000 0.00018 -0.00025 -0.00007 -0.00011 D117 -0.00049 -0.00001 -0.00051 0.00039 -0.00012 -0.00061 D118 -3.14097 0.00001 -0.00007 0.00036 0.00029 -3.14068 D119 3.13732 -0.00001 -0.00082 0.00055 -0.00026 3.13705 D120 -0.00316 0.00000 -0.00038 0.00053 0.00014 -0.00302 D121 0.00188 -0.00000 0.00019 -0.00020 -0.00001 0.00187 D122 -3.14083 -0.00002 -0.00025 -0.00017 -0.00041 -3.14124 D123 -3.14158 0.00001 0.00060 -0.00029 0.00031 -3.14127 D124 -0.00110 -0.00000 0.00016 -0.00026 -0.00010 -0.00120 Item Value Threshold Converged? Maximum Force 0.002497 0.000002 NO RMS Force 0.000497 0.000001 NO Maximum Displacement 0.207484 0.000006 NO RMS Displacement 0.044933 0.000004 NO Predicted change in Energy=-1.172537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754427 -1.717051 2.569092 2 9 0 -3.576760 -1.103703 1.750623 3 9 0 -7.019966 -1.115360 -1.416969 4 8 0 -0.879192 0.271486 -1.266189 5 7 0 -2.115641 2.042443 0.707608 6 7 0 1.547282 -1.018099 0.234505 7 7 0 -1.787923 2.736876 -0.404652 8 7 0 -3.466844 3.765171 0.693918 9 7 0 8.649346 0.973119 -1.655731 10 6 0 -1.563543 -0.219377 -0.140151 11 6 0 -0.888475 -1.569005 0.264933 12 6 0 -1.435048 0.800526 1.016425 13 6 0 -3.042550 -0.466510 -0.471140 14 6 0 -0.806399 -2.531328 -0.923641 15 6 0 0.476827 -1.384720 0.873129 16 6 0 -3.975252 -0.892845 0.476010 17 6 0 -3.524790 -0.270810 -1.768160 18 6 0 2.651248 -0.970827 1.057728 19 6 0 -5.312083 -1.118009 0.190737 20 6 0 -4.857889 -0.483583 -2.106307 21 6 0 -3.118775 2.665315 1.345280 22 6 0 2.406296 -1.317746 2.364078 23 6 0 -5.730407 -0.904612 -1.114489 24 6 0 3.946270 -0.562926 0.493840 25 6 0 -2.628230 3.758884 -0.369092 26 6 0 5.129215 -0.618398 1.247864 27 6 0 4.011303 -0.104782 -0.831357 28 6 0 6.339286 -0.223998 0.701652 29 6 0 5.215987 0.291246 -1.389909 30 6 0 6.389358 0.234651 -0.623938 31 6 0 7.634891 0.641475 -1.192271 32 1 0 -1.528504 -2.012178 1.033258 33 1 0 -0.375882 1.018769 1.174502 34 1 0 -1.861766 0.411989 1.940669 35 1 0 -0.154710 -2.124943 -1.698689 36 1 0 -1.797805 -2.702006 -1.350588 37 1 0 -0.403025 -3.493493 -0.597633 38 1 0 -1.069273 1.228219 -1.324685 39 1 0 -2.820784 0.050598 -2.527231 40 1 0 -5.998060 -1.447012 0.962207 41 1 0 -5.217991 -0.329038 -3.117264 42 1 0 -3.548153 2.294898 2.265652 43 1 0 3.090257 -1.354564 3.200127 44 1 0 -2.627224 4.520817 -1.136620 45 1 0 5.111900 -0.979260 2.270650 46 1 0 3.099486 -0.062707 -1.416009 47 1 0 7.246934 -0.272170 1.293655 48 1 0 5.254227 0.645394 -2.414648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.450311 0.000000 3 F 8.757391 4.678616 0.000000 4 O 4.618698 4.274245 6.297236 0.000000 5 N 5.082934 3.622290 6.207894 2.925913 0.000000 6 N 2.562704 5.344319 8.725513 3.130956 4.796639 7 N 5.928252 4.753441 6.575621 2.765174 1.351576 8 N 7.168694 4.983437 6.395319 4.769046 2.189459 9 N 9.349646 12.860564 15.809684 9.562273 11.073110 10 C 3.867300 2.900017 5.674998 1.406145 2.477769 11 C 2.833760 3.106550 6.374148 2.394123 3.839851 12 C 3.680050 2.958389 6.386183 2.408150 1.449460 13 C 5.022340 2.372262 4.139498 2.420094 2.922919 14 C 3.911318 4.106665 6.391928 2.824607 5.029361 15 C 1.750371 4.156986 7.843405 3.026298 4.300434 16 C 5.237382 1.351998 3.592098 3.738517 3.482485 17 C 6.262193 3.616385 3.612873 2.746862 3.669641 18 C 2.537519 6.267842 9.983857 4.405444 5.650276 19 C 6.543544 2.333409 2.345547 4.868660 4.524694 20 C 7.408029 4.111174 2.355611 4.135935 4.671065 21 C 5.975327 3.818318 6.094491 4.191171 1.341966 22 C 1.711767 6.018231 10.158331 5.147711 5.872196 23 C 7.502126 3.589805 1.341220 4.994047 5.007165 24 C 3.978258 7.646432 11.145165 5.203751 6.601546 25 C 7.075391 5.388660 6.644069 4.003231 2.090024 26 C 4.700155 8.733973 12.447928 6.573683 7.736918 27 C 4.976917 8.077323 11.092930 4.924185 6.672213 28 C 6.075129 10.010104 13.555541 7.498288 8.753433 29 C 6.293843 9.440403 12.316567 6.096467 7.824259 30 C 6.764394 10.332146 13.500423 7.296963 8.796371 31 C 8.188484 11.722089 14.761497 8.522439 10.032204 32 H 2.767248 2.352720 6.079807 3.305174 4.109833 33 H 3.272185 3.883609 7.444063 2.601677 2.071873 34 H 3.431063 2.296659 6.341416 3.356953 2.059921 35 H 4.382563 4.964988 6.944809 2.540630 5.196405 36 H 4.779949 3.916217 5.458279 3.113298 5.181407 37 H 3.810983 4.614975 7.078894 3.853410 5.939975 38 H 5.211717 4.602485 6.396220 0.977185 2.426532 39 H 6.471416 4.494880 4.497252 2.325682 3.863788 40 H 6.946300 2.569467 2.610510 5.841386 5.226308 41 H 8.362476 5.195197 2.599312 4.755237 5.466090 42 H 5.890671 3.437523 6.102872 4.867386 2.131507 43 H 2.446570 6.827379 11.117167 6.192620 6.697289 44 H 8.004928 6.393201 7.151313 4.596653 3.131330 45 H 4.429557 8.705098 12.680664 7.068719 7.988188 46 H 4.910925 7.462137 10.174055 3.995499 6.011568 47 H 6.772523 10.865202 14.546577 8.537113 9.662231 48 H 7.118076 9.919433 12.439913 6.251207 8.124972 6 7 8 9 10 6 N 0.000000 7 N 5.062801 0.000000 8 N 6.944940 2.254557 0.000000 9 N 7.614279 10.658922 12.653793 0.000000 10 C 3.233505 2.976532 4.493868 10.393370 0.000000 11 C 2.497467 4.449490 5.940156 10.055913 1.562467 12 C 3.579537 2.427640 3.608508 10.433850 1.547379 13 C 4.676402 3.440958 4.409593 11.839604 1.535607 14 C 3.028363 5.383931 7.024270 10.110798 2.555825 15 C 1.299279 4.873332 6.488916 8.873816 2.558880 16 C 5.529231 4.328377 4.690743 12.938571 2.578672 17 C 5.504092 3.731225 4.728037 12.238039 2.549421 18 C 1.377923 5.965891 7.745521 6.864326 4.445678 19 C 6.860233 5.256837 5.244382 14.237408 3.868925 20 C 6.840419 4.763579 5.275242 13.593028 3.845555 21 C 6.047598 2.199671 1.324805 12.262066 3.598152 22 C 2.315766 6.457345 7.944763 7.770624 4.820498 23 C 7.402528 5.413639 5.495537 14.511930 4.333779 24 C 2.455520 6.676597 8.586426 5.394350 5.556798 25 C 6.373287 1.323586 1.353996 11.687585 4.124626 26 C 3.743915 7.863554 9.665132 4.832712 6.846811 27 C 2.835773 6.472102 8.557201 4.832485 5.618701 28 C 4.879767 8.720218 10.586488 3.510943 7.947538 29 C 4.220486 7.483755 9.581339 3.510494 6.912645 30 C 5.074644 8.554364 10.552064 2.591810 7.980528 31 C 6.469069 9.685064 11.686048 1.163573 9.298344 32 H 3.329663 4.968742 6.103284 10.942179 2.142953 33 H 2.954824 2.727541 4.162659 9.458703 2.161448 34 H 4.071579 3.303194 3.921033 11.123508 2.194851 35 H 2.803412 5.289537 7.168560 9.333340 2.836377 36 H 4.066654 5.520537 6.984989 11.078927 2.771909 37 H 3.259407 6.385350 7.983940 10.149661 3.503702 38 H 3.784624 1.907607 4.032274 9.727601 1.934673 39 H 5.277243 3.576064 4.958957 11.540123 2.711400 40 H 7.592477 6.090853 5.800507 15.075051 4.731514 41 H 7.581430 5.340736 5.861243 14.004811 4.714893 42 H 6.408195 3.228665 2.153755 12.880346 4.006013 43 H 3.359895 7.316485 8.688403 7.739569 5.839859 44 H 7.070083 2.103009 2.151007 11.832865 4.959215 45 H 4.105350 8.280970 9.929278 5.633984 7.137992 46 H 2.458924 5.722523 7.888038 5.650783 4.836962 47 H 5.845019 9.673016 11.464940 3.495194 8.926539 48 H 4.850428 7.616183 9.770019 3.494309 7.239002 11 12 13 14 15 11 C 0.000000 12 C 2.545223 0.000000 13 C 2.529295 2.530275 0.000000 14 C 1.531506 3.906445 3.077109 0.000000 15 C 1.505959 2.907077 3.877651 2.487923 0.000000 16 C 3.167007 3.100353 1.395990 3.832137 4.496738 17 C 3.573364 3.642622 1.397539 3.634942 4.922412 18 C 3.676409 4.453899 5.917018 4.279756 2.221146 19 C 4.447157 4.403855 2.452206 4.851855 5.835090 20 C 4.749438 4.807935 2.443260 4.691112 6.176429 21 C 4.906205 2.533874 3.621260 6.123739 5.436364 22 C 3.914724 4.589027 6.201047 4.754292 2.439317 23 C 5.078240 5.089047 2.798287 5.189266 6.535356 24 C 4.943618 5.575902 7.055783 5.335890 3.585560 25 C 5.640491 3.477819 4.246885 6.572166 6.135238 26 C 6.171095 6.719856 8.351993 6.603503 4.729947 27 C 5.230070 5.822080 7.072300 5.395081 4.127473 28 C 7.364802 7.847866 9.457965 7.682849 5.978721 29 C 6.592685 7.091268 8.343965 6.667344 5.512698 30 C 7.550505 8.014508 9.459168 7.714881 6.310436 31 C 8.925102 9.336350 10.758968 9.021875 7.720701 32 H 1.093783 2.814306 2.635268 2.149512 2.107296 33 H 2.790456 1.092909 3.467752 4.146172 2.568014 34 H 2.771232 1.089622 2.825391 4.240423 3.136370 35 H 2.168707 4.191597 3.549210 1.091122 2.749730 36 H 2.172666 4.242885 2.705597 1.092840 3.442980 37 H 2.164102 4.702006 4.018173 1.093048 2.717390 38 H 3.222427 2.407802 2.737602 3.790005 3.748100 39 H 3.762061 3.878164 2.131687 3.646311 4.949426 40 H 5.158385 5.086792 3.427960 5.628988 6.475799 41 H 5.632182 5.716114 3.428326 5.396684 7.033395 42 H 5.099657 2.873834 3.920592 6.401661 5.628425 43 H 4.948905 5.467298 7.202649 5.794322 3.499407 44 H 6.486411 4.460656 5.048643 7.286530 6.967753 45 H 6.354149 6.899511 8.618316 6.902078 4.858124 46 H 4.582394 5.217653 6.227394 4.646768 3.723736 47 H 8.302105 8.752391 10.441540 8.653114 6.873788 48 H 7.058081 7.519490 8.593605 7.003274 6.144460 16 17 18 19 20 16 C 0.000000 17 C 2.371948 0.000000 18 C 6.652442 6.827819 0.000000 19 C 1.385351 2.783781 8.011740 0.000000 20 C 2.759511 1.391678 8.163067 2.425943 0.000000 21 C 3.761606 4.298742 6.826227 4.522954 4.985331 22 C 6.668546 7.304057 1.373647 8.021016 8.570214 23 C 2.368627 2.386155 8.658813 1.387136 1.386455 24 C 7.928409 7.811448 1.470182 9.279930 9.180429 25 C 4.916019 4.358859 7.230413 5.594691 5.097825 26 C 9.141247 9.171098 2.510116 10.506562 10.536171 27 C 8.131132 7.595911 2.483631 9.433813 8.968364 28 C 10.338664 10.168686 3.779705 11.696782 11.546807 29 C 9.453179 8.766993 3.763195 10.738934 10.128997 30 C 10.483619 9.992751 4.272545 11.807503 11.367227 31 C 11.829316 11.211708 5.700764 13.138974 12.576596 32 H 2.747728 3.855575 4.307590 3.978047 4.824757 33 H 4.134927 4.498655 3.624314 5.468061 5.754056 34 H 2.883512 4.121563 4.801985 4.160270 5.114374 35 H 4.565515 3.847087 4.099172 5.584116 4.998011 36 H 3.369094 3.011238 5.347059 4.151491 3.854430 37 H 4.547185 4.636943 4.293326 5.510291 5.584037 38 H 4.023198 2.910898 4.934974 5.079638 4.230226 39 H 3.352959 1.084029 6.621055 3.867760 2.147633 40 H 2.152962 3.867223 8.662933 1.083500 3.412325 41 H 3.843682 2.165733 8.931258 3.402088 1.084247 42 H 3.680616 4.780694 7.110317 4.366309 5.343163 43 H 7.586529 8.343695 2.220328 8.928141 9.596347 44 H 5.807365 4.915706 7.926890 6.384881 5.564187 45 H 9.263074 9.560665 2.743367 10.630368 10.899548 46 H 7.370263 6.636893 2.673008 8.628429 7.998342 47 H 11.269039 11.198427 4.654473 12.635695 12.575023 48 H 9.793128 8.850340 4.630881 11.024723 10.179615 21 22 23 24 25 21 C 0.000000 22 C 6.886881 0.000000 23 C 5.061172 8.858727 0.000000 24 C 7.814176 2.537531 9.815373 0.000000 25 C 2.091794 7.654335 5.650427 7.914969 0.000000 26 C 8.878153 3.024783 11.117285 1.403919 9.052795 27 C 7.952935 3.775994 9.778589 1.403664 7.695777 28 C 9.910464 4.407761 12.224529 2.425816 9.870470 29 C 9.087668 4.957382 11.014966 2.426994 8.637031 30 C 10.009522 5.215645 12.183073 2.802541 9.685146 31 C 11.232827 6.619997 13.454651 4.230777 10.757672 32 H 4.950279 4.211409 4.847217 5.688976 6.039962 33 H 3.203706 3.822946 6.132684 4.652533 3.868331 34 H 2.648025 4.624674 5.102334 6.064409 4.138137 35 H 6.402968 4.869948 5.737499 4.905620 6.519628 36 H 6.149861 5.778355 4.330326 6.400935 6.587567 37 H 7.005792 4.625786 5.945624 5.356856 7.589516 38 H 3.659838 5.671727 5.130236 5.627691 3.122142 39 H 4.682081 7.288322 3.372562 7.436148 4.294884 40 H 5.034706 8.521453 2.162984 9.994532 6.342671 41 H 5.769502 9.442055 2.145919 9.852840 5.565107 42 H 1.081045 6.965368 5.140472 8.214185 3.151411 43 H 7.625743 1.080803 9.829673 2.946767 8.460955 44 H 3.137569 8.466406 6.250241 8.468392 1.081499 45 H 9.048936 2.728295 11.358713 2.165429 9.451342 46 H 7.330319 4.042857 8.875062 2.148205 6.964720 47 H 10.774015 5.066637 13.214028 3.408611 10.795044 48 H 9.398100 5.899224 11.169383 3.410291 8.718442 26 27 28 29 30 26 C 0.000000 27 C 2.415924 0.000000 28 C 1.384980 2.789953 0.000000 29 C 2.791563 1.385670 2.429384 0.000000 30 C 2.412321 2.411096 1.403587 1.402396 0.000000 31 C 3.717519 3.717196 2.452464 2.452105 1.428237 32 H 6.805432 6.148528 8.075250 7.527659 8.395658 33 H 5.743849 4.953103 6.845549 6.194715 7.043984 34 H 7.100387 6.514915 8.318467 7.823165 8.642321 35 H 6.234718 4.710517 7.179639 5.897262 7.039006 36 H 7.686155 6.384427 8.750112 7.625902 8.728208 37 H 6.502132 5.569945 7.605031 6.820942 7.748305 38 H 6.960550 5.275653 7.816759 6.355050 7.557076 39 H 8.826176 7.041131 9.716376 8.120412 9.406546 40 H 11.161741 10.256988 12.400555 11.589169 12.601269 41 H 11.234000 9.510811 12.172338 10.594168 11.885494 42 H 9.209772 8.514416 10.322421 9.705044 10.552178 43 H 2.917297 4.320086 4.251675 5.319384 5.294633 44 H 9.605189 8.096875 10.309744 8.914560 9.996640 45 H 1.084718 3.405654 2.130411 3.876172 3.388823 46 H 3.394821 1.083973 3.873862 2.146052 3.396919 47 H 2.146323 3.874662 1.084718 3.412287 2.160895 48 H 3.876440 2.148123 3.412407 1.084884 2.159601 31 32 33 34 35 31 C 0.000000 32 H 9.796053 0.000000 33 H 8.361606 3.245786 0.000000 34 H 10.002723 2.609798 1.778495 0.000000 35 H 8.281751 3.059993 4.264630 4.753419 0.000000 36 H 10.008980 2.496218 4.716154 4.531383 1.775933 37 H 9.058678 2.474025 4.847856 4.880952 1.773954 38 H 8.724922 4.033727 2.602037 3.457863 3.495712 39 H 10.557101 4.313016 4.540675 4.583934 3.539408 40 H 13.959259 4.505707 6.142803 4.639203 6.456369 41 H 13.032423 5.802767 6.609225 6.115232 5.556478 42 H 11.821654 4.914131 3.589207 2.548502 6.838600 43 H 6.628048 5.143999 4.663688 5.406429 5.926355 44 H 10.971025 6.971053 4.761740 5.190193 7.113043 45 H 4.580839 6.833229 5.942173 7.118741 6.693685 46 H 4.595196 5.587274 4.467496 6.008880 3.862967 47 H 2.676768 8.950070 7.732274 9.157244 8.195805 48 H 2.676151 8.059539 6.687267 8.346294 6.119147 36 37 38 39 40 36 H 0.000000 37 H 1.771667 0.000000 38 H 3.997261 4.823594 0.000000 39 H 3.163511 4.704199 2.429135 0.000000 40 H 4.956427 6.158377 6.056375 4.951171 0.000000 41 H 4.522144 6.288578 4.780193 2.497772 4.301216 42 H 6.411704 7.183015 4.491454 5.342066 4.658638 43 H 6.813058 5.585787 6.666812 8.349701 9.360254 44 H 7.273437 8.334671 3.647435 4.685523 7.168165 45 H 7.989071 6.705432 7.483736 9.327794 11.196519 46 H 5.563599 4.970675 4.365018 6.024719 9.504607 47 H 9.731569 8.513271 8.846817 10.773221 13.301128 48 H 7.878354 7.241300 6.443163 8.097669 11.932949 41 42 43 44 45 41 H 0.000000 42 H 6.216847 0.000000 43 H 10.487522 7.632843 0.000000 44 H 5.844324 4.168726 9.274539 0.000000 45 H 11.668721 9.258329 2.256506 10.087338 0.000000 46 H 8.493858 7.956383 4.793505 7.340434 4.298993 47 H 13.222473 11.138605 4.699380 11.241795 2.452115 48 H 10.540898 10.104848 6.341000 8.875220 4.961026 46 47 48 46 H 0.000000 47 H 4.958577 0.000000 48 H 2.478224 4.308633 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2744762 0.0624728 0.0594438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6589384621 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.001956 -0.001865 0.004742 Rot= 1.000000 -0.000047 -0.000152 -0.000023 Ang= -0.02 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2801. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2801 2619. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1287 578. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20932494 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000279928 0.000012004 -0.000081000 2 9 0.000163847 -0.000332933 0.000057158 3 9 0.000135054 0.000012953 0.000071158 4 8 0.000071382 -0.000718199 0.000208948 5 7 -0.000162783 -0.000441430 -0.000125087 6 7 0.000081664 -0.000041908 0.000258024 7 7 -0.000098264 0.000298775 0.000384580 8 7 0.000161284 -0.000124725 -0.000137206 9 7 -0.000332803 -0.000102218 0.000174518 10 6 0.000080697 0.000015785 -0.000090272 11 6 -0.000039624 0.000234424 -0.000364405 12 6 0.000214951 0.000143234 -0.000093425 13 6 0.000051028 0.000198072 -0.000225138 14 6 -0.000023302 0.000127234 0.000026567 15 6 0.000352056 -0.000192938 0.000049201 16 6 0.000018950 0.000047947 -0.000027807 17 6 0.000182714 -0.000164965 0.000173264 18 6 -0.000167474 0.000173991 -0.000254638 19 6 -0.000045523 0.000022941 -0.000135312 20 6 -0.000085469 -0.000083727 0.000129168 21 6 0.000389390 0.000626340 -0.000334816 22 6 0.000079054 -0.000082185 0.000060318 23 6 -0.000150490 0.000005503 -0.000124042 24 6 0.000092853 0.000036664 -0.000167565 25 6 -0.000518401 -0.000017352 0.000260847 26 6 -0.000147145 0.000126338 -0.000332090 27 6 -0.000155570 -0.000180497 0.000362659 28 6 -0.000282047 0.000047725 -0.000295883 29 6 0.000195922 -0.000097764 0.000429329 30 6 0.000008459 -0.000016998 0.000082759 31 6 0.000609796 0.000188224 -0.000303086 32 1 -0.000223481 -0.000159060 0.000255170 33 1 -0.000000652 0.000012853 -0.000066260 34 1 0.000004780 -0.000029708 -0.000012468 35 1 -0.000043244 0.000082777 0.000145675 36 1 -0.000136967 0.000047047 -0.000026304 37 1 0.000020437 -0.000045843 0.000021294 38 1 0.000027491 0.000301215 -0.000089063 39 1 0.000137803 0.000055436 0.000056987 40 1 0.000017670 0.000017679 -0.000047751 41 1 -0.000002557 0.000000444 0.000079671 42 1 -0.000087524 0.000016012 0.000029296 43 1 -0.000040164 0.000000885 -0.000079613 44 1 -0.000034231 0.000025809 0.000049107 45 1 -0.000033709 -0.000047611 0.000081329 46 1 -0.000165097 -0.000047075 0.000041909 47 1 0.000073327 0.000046754 -0.000111817 48 1 0.000085842 0.000002070 0.000036113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718199 RMS 0.000189349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675128 RMS 0.000165355 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= -1.04D-04 DEPred=-1.17D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.5227D-01 3.7324D-01 Trust test= 8.83D-01 RLast= 1.24D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00229 0.00351 0.00478 0.00704 0.00730 Eigenvalues --- 0.00980 0.01153 0.01250 0.01426 0.01675 Eigenvalues --- 0.01691 0.01693 0.01706 0.01782 0.01785 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02147 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02261 0.02272 0.02313 0.02357 0.02483 Eigenvalues --- 0.02514 0.02558 0.02613 0.03767 0.04715 Eigenvalues --- 0.04832 0.05129 0.05508 0.05591 0.05672 Eigenvalues --- 0.05843 0.06433 0.07308 0.09279 0.12746 Eigenvalues --- 0.14721 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16131 0.16976 Eigenvalues --- 0.17127 0.18524 0.18832 0.21881 0.22226 Eigenvalues --- 0.22535 0.23008 0.23301 0.23631 0.23911 Eigenvalues --- 0.24114 0.24174 0.24730 0.24881 0.24991 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25039 Eigenvalues --- 0.25710 0.26303 0.27514 0.29112 0.29258 Eigenvalues --- 0.29366 0.31605 0.32325 0.33122 0.34338 Eigenvalues --- 0.34441 0.34448 0.34504 0.34747 0.34845 Eigenvalues --- 0.35322 0.35385 0.35402 0.35452 0.35486 Eigenvalues --- 0.35503 0.35600 0.35718 0.35830 0.35874 Eigenvalues --- 0.35943 0.39770 0.41022 0.41559 0.42294 Eigenvalues --- 0.42821 0.42906 0.44530 0.45344 0.45409 Eigenvalues --- 0.46450 0.46610 0.47180 0.47425 0.47538 Eigenvalues --- 0.47863 0.47989 0.48113 0.48957 0.51717 Eigenvalues --- 0.52757 0.53088 0.55053 0.56536 0.58806 Eigenvalues --- 0.61300 0.64603 1.25963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.17127246D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.16948 0.27812 0.29281 0.59856 Iteration 1 RMS(Cart)= 0.01417378 RMS(Int)= 0.00005541 Iteration 2 RMS(Cart)= 0.00011724 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30772 -0.00016 0.00415 -0.00431 -0.00016 3.30756 R2 3.23477 0.00017 0.00381 -0.00358 0.00023 3.23500 R3 2.55491 0.00015 0.00387 -0.00371 0.00015 2.55506 R4 2.53454 -0.00015 -0.00477 0.00463 -0.00014 2.53440 R5 2.65723 -0.00019 -0.00474 0.00440 -0.00034 2.65688 R6 1.84661 0.00029 -0.00046 0.00059 0.00013 1.84674 R7 2.55411 -0.00007 -0.00062 0.00032 -0.00029 2.55382 R8 2.73908 0.00048 -0.00232 0.00261 0.00028 2.73936 R9 2.53595 0.00011 0.00298 -0.00276 0.00023 2.53617 R10 2.45528 -0.00025 -0.00411 0.00390 -0.00021 2.45507 R11 2.60390 -0.00038 -0.00166 0.00123 -0.00043 2.60347 R12 2.50122 0.00019 0.00077 -0.00058 0.00018 2.50140 R13 2.50352 -0.00027 -0.00444 0.00400 -0.00045 2.50307 R14 2.55868 -0.00056 -0.00187 0.00143 -0.00044 2.55824 R15 2.19883 -0.00039 -0.00109 0.00095 -0.00014 2.19870 R16 2.95264 -0.00029 0.00226 -0.00302 -0.00076 2.95188 R17 2.92412 0.00027 0.00026 -0.00024 0.00002 2.92414 R18 2.90188 -0.00037 -0.00079 0.00038 -0.00041 2.90146 R19 2.89413 -0.00028 -0.00053 0.00019 -0.00034 2.89379 R20 2.84585 -0.00005 -0.00098 0.00077 -0.00021 2.84564 R21 2.06695 0.00038 0.00170 -0.00127 0.00043 2.06738 R22 2.06530 -0.00001 0.00027 -0.00022 0.00005 2.06535 R23 2.05909 -0.00000 0.00058 -0.00053 0.00005 2.05914 R24 2.63804 -0.00006 -0.00154 0.00149 -0.00005 2.63799 R25 2.64097 -0.00038 -0.00061 0.00025 -0.00035 2.64061 R26 2.06192 -0.00010 -0.00063 0.00056 -0.00006 2.06186 R27 2.06517 0.00013 0.00038 -0.00027 0.00010 2.06527 R28 2.06556 0.00006 0.00017 -0.00010 0.00007 2.06563 R29 2.61793 0.00006 -0.00070 0.00077 0.00007 2.61800 R30 2.62989 0.00007 -0.00089 0.00094 0.00005 2.62994 R31 2.04852 0.00007 0.00035 -0.00029 0.00006 2.04858 R32 2.59582 0.00009 -0.00051 0.00062 0.00012 2.59594 R33 2.77824 -0.00007 0.00018 -0.00029 -0.00011 2.77813 R34 2.62131 -0.00008 0.00077 -0.00087 -0.00010 2.62121 R35 2.04752 -0.00005 -0.00018 0.00011 -0.00007 2.04745 R36 2.62002 -0.00011 0.00039 -0.00050 -0.00011 2.61991 R37 2.04893 -0.00007 -0.00005 -0.00005 -0.00010 2.04883 R38 2.04288 0.00005 0.00051 -0.00048 0.00003 2.04290 R39 2.04242 -0.00009 -0.00030 0.00018 -0.00012 2.04230 R40 2.65302 -0.00024 -0.00211 0.00186 -0.00025 2.65278 R41 2.65254 -0.00051 -0.00116 0.00060 -0.00056 2.65198 R42 2.04374 -0.00001 -0.00014 0.00006 -0.00008 2.04366 R43 2.61723 0.00009 -0.00013 0.00025 0.00012 2.61735 R44 2.04982 0.00009 0.00103 -0.00093 0.00010 2.04993 R45 2.61854 0.00023 0.00004 0.00019 0.00023 2.61877 R46 2.04841 0.00011 0.00057 -0.00041 0.00016 2.04857 R47 2.65239 -0.00036 -0.00126 0.00088 -0.00039 2.65201 R48 2.04982 -0.00000 0.00034 -0.00035 -0.00001 2.04981 R49 2.65014 -0.00023 -0.00115 0.00092 -0.00023 2.64991 R50 2.05013 -0.00003 0.00035 -0.00040 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Maximum Force 0.000675 0.000002 NO RMS Force 0.000165 0.000001 NO Maximum Displacement 0.109100 0.000006 NO RMS Displacement 0.014157 0.000004 NO Predicted change in Energy=-3.508155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752915 -1.707803 2.573256 2 9 0 -3.565774 -1.124146 1.741968 3 9 0 -7.014788 -1.108819 -1.419379 4 8 0 -0.872021 0.268357 -1.271076 5 7 0 -2.123542 2.043592 0.705420 6 7 0 1.549453 -1.018931 0.236835 7 7 0 -1.817358 2.738490 -0.412483 8 7 0 -3.492440 3.753106 0.705570 9 7 0 8.653438 0.957981 -1.658827 10 6 0 -1.558144 -0.215362 -0.143253 11 6 0 -0.887056 -1.564972 0.266917 12 6 0 -1.426915 0.809116 1.008978 13 6 0 -3.037340 -0.460868 -0.473592 14 6 0 -0.805951 -2.530442 -0.918936 15 6 0 0.478026 -1.381878 0.875696 16 6 0 -3.967485 -0.898721 0.470778 17 6 0 -3.521642 -0.254723 -1.768022 18 6 0 2.652461 -0.969877 1.060859 19 6 0 -5.304356 -1.123697 0.185372 20 6 0 -4.854945 -0.466594 -2.106030 21 6 0 -3.124080 2.658844 1.354711 22 6 0 2.405630 -1.311449 2.368330 23 6 0 -5.725254 -0.898306 -1.116952 24 6 0 3.948144 -0.565562 0.496062 25 6 0 -2.668067 3.751642 -0.368246 26 6 0 5.130852 -0.617945 1.250437 27 6 0 4.013827 -0.113939 -0.831027 28 6 0 6.341318 -0.226760 0.702636 29 6 0 5.219054 0.278853 -1.390993 30 6 0 6.392339 0.225537 -0.624882 31 6 0 7.638413 0.629025 -1.194880 32 1 0 -1.529144 -2.004379 1.036009 33 1 0 -0.368135 1.037617 1.154845 34 1 0 -1.839818 0.418810 1.938769 35 1 0 -0.152646 -2.126935 -1.694082 36 1 0 -1.797381 -2.699885 -1.346455 37 1 0 -0.404791 -3.492672 -0.590270 38 1 0 -1.058690 1.225575 -1.333633 39 1 0 -2.819026 0.074741 -2.524973 40 1 0 -5.988358 -1.462133 0.954459 41 1 0 -5.216912 -0.303342 -3.114895 42 1 0 -3.537781 2.286729 2.281571 43 1 0 3.088605 -1.345738 3.205209 44 1 0 -2.684957 4.511566 -1.137518 45 1 0 5.113065 -0.974009 2.274954 46 1 0 3.101945 -0.074418 -1.415914 47 1 0 7.248960 -0.272492 1.294835 48 1 0 5.257946 0.628031 -2.417381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436526 0.000000 3 F 8.754264 4.678681 0.000000 4 O 4.617847 4.274787 6.296999 0.000000 5 N 5.082891 3.631671 6.194898 2.936716 0.000000 6 N 2.562787 5.333108 8.723380 3.129608 4.805155 7 N 5.940577 4.755899 6.544380 2.780719 1.351421 8 N 7.164692 4.986691 6.368726 4.787191 2.190050 9 N 9.350678 12.853396 15.805768 9.558258 11.086546 10 C 3.866238 2.900091 5.674657 1.405963 2.478466 11 C 2.833567 3.089601 6.371874 2.393062 3.839651 12 C 3.678791 2.974810 6.387466 2.408105 1.449609 13 C 5.020374 2.372317 4.139378 2.419990 2.915033 14 C 3.911803 4.083467 6.389140 2.821638 5.029549 15 C 1.750285 4.143569 7.841186 3.025646 4.304764 16 C 5.230411 1.352077 3.592060 3.738719 3.480286 17 C 6.263383 3.616335 3.612908 2.746099 3.654429 18 C 2.537745 6.257327 9.981312 4.403761 5.658404 19 C 6.537101 2.333594 2.345427 4.868742 4.518822 20 C 7.408402 4.111135 2.355603 4.135334 4.654660 21 C 5.965195 3.828326 6.085103 4.204873 1.342085 22 C 1.711887 6.007085 10.155397 5.146266 5.876646 23 C 7.499306 3.589956 1.341147 4.993870 4.994811 24 C 3.978560 7.636967 11.142259 5.201172 6.611875 25 C 7.082449 5.388153 6.604767 4.021710 2.089665 26 C 4.701487 8.725202 12.445299 6.571000 7.746422 27 C 4.976253 8.067910 11.089017 4.920498 6.684527 28 C 6.076426 10.001799 13.552364 7.494861 8.764038 29 C 6.293526 9.431705 12.312325 6.092264 7.837280 30 C 6.765278 10.324128 13.496770 7.293170 8.808816 31 C 8.189609 11.714627 14.757602 8.518413 10.045292 32 H 2.767467 2.328315 6.076451 3.304509 4.104714 33 H 3.287243 3.904206 7.443912 2.594370 2.072541 34 H 3.412816 2.323439 6.355402 3.355945 2.059507 35 H 4.382452 4.945853 6.942695 2.536505 5.199551 36 H 4.780415 3.892110 5.455103 3.110055 5.178528 37 H 3.812340 4.587054 7.075468 3.850603 5.939961 38 H 5.210604 4.611505 6.397801 0.977253 2.441475 39 H 6.475196 4.494636 4.497508 2.323913 3.846493 40 H 6.937263 2.569693 2.610268 5.841619 5.223881 41 H 8.364592 5.195103 2.599216 4.754428 5.447187 42 H 5.869534 3.453408 6.108712 4.878668 2.131535 43 H 2.446611 6.816959 11.114023 6.191041 6.700969 44 H 8.016817 6.389721 7.100395 4.616210 3.130895 45 H 4.431518 8.696486 12.678766 7.066757 7.996114 46 H 4.909110 7.452021 10.169479 3.991351 6.024262 47 H 6.774443 10.857426 14.543759 8.533859 9.672406 48 H 7.117435 9.911021 12.435138 6.246589 8.138922 6 7 8 9 10 6 N 0.000000 7 N 5.086772 0.000000 8 N 6.957926 2.255081 0.000000 9 N 7.613692 10.693977 12.685639 0.000000 10 C 3.232236 2.977401 4.495636 10.389903 0.000000 11 C 2.497127 4.454978 5.938215 10.054591 1.562065 12 C 3.577252 2.428061 3.609089 10.428463 1.547389 13 C 4.674913 3.424613 4.399445 11.836054 1.535388 14 C 3.027937 5.388977 7.024188 10.109232 2.554814 15 C 1.299166 4.889338 6.493197 8.873337 2.558321 16 C 5.523204 4.316537 4.681911 12.933300 2.578554 17 C 5.506312 3.701539 4.709799 12.235813 2.548872 18 C 1.377696 5.991828 7.758389 6.864769 4.443914 19 C 6.854803 5.237659 5.228466 14.232162 3.868743 20 C 6.841814 4.729440 5.250465 13.590652 3.845063 21 C 6.051247 2.199282 1.324569 12.275352 3.599599 22 C 2.315572 6.478314 7.949951 7.771963 4.818813 23 C 7.400585 5.384628 5.471991 14.508143 4.333511 24 C 2.454885 6.706954 8.605643 5.394860 5.554329 25 C 6.396246 1.323684 1.353764 11.732289 4.125490 26 C 3.743607 7.893579 9.683189 4.832801 6.844495 27 C 2.834163 6.504940 8.582494 4.833244 5.615174 28 C 4.879188 8.752154 10.608589 3.510842 7.944631 29 C 4.219009 7.517871 9.610210 3.511117 6.908799 30 C 5.073933 8.588316 10.579353 2.591927 7.977251 31 C 6.468461 9.719752 11.716120 1.163501 9.294921 32 H 3.329797 4.967495 6.091992 10.941786 2.142915 33 H 2.957917 2.729421 4.163774 9.450495 2.161281 34 H 4.055963 3.302999 3.920392 11.105936 2.194614 35 H 2.802366 5.299634 7.175474 9.330866 2.834538 36 H 4.066168 5.518028 6.980339 11.076876 2.770882 37 H 3.259228 6.391739 7.982110 10.148972 3.502971 38 H 3.782405 1.926916 4.058313 9.721254 1.934620 39 H 5.282737 3.544222 4.941686 11.538966 2.710456 40 H 7.584854 6.075443 5.787078 15.068789 4.731407 41 H 7.584845 5.302145 5.833055 14.003488 4.714338 42 H 6.402209 3.228292 2.153160 12.880920 4.007393 43 H 3.359618 7.337376 8.692328 7.741662 5.837999 44 H 7.099682 2.102904 2.150410 11.893651 4.960052 45 H 4.105518 8.308774 9.943003 5.633955 7.136407 46 H 2.456403 5.754899 7.914326 5.651896 4.832800 47 H 5.844734 9.704590 11.486094 3.494387 8.923925 48 H 4.848738 7.650724 9.802458 3.494801 7.234780 11 12 13 14 15 11 C 0.000000 12 C 2.545270 0.000000 13 C 2.528067 2.530680 0.000000 14 C 1.531325 3.905777 3.075803 0.000000 15 C 1.505849 2.906376 3.876420 2.487670 0.000000 16 C 3.158242 3.108192 1.395966 3.819570 4.489985 17 C 3.577537 3.637494 1.397352 3.643463 4.925146 18 C 3.675957 4.450709 5.915020 4.279669 2.220856 19 C 4.440035 4.410061 2.452129 4.840875 5.829163 20 C 4.751996 4.804384 2.443067 4.697128 6.178108 21 C 4.901857 2.534047 3.617018 6.121428 5.434341 22 C 3.914331 4.586179 6.198865 4.754610 2.438970 23 C 5.076190 5.090245 2.798241 5.186774 6.533389 24 C 4.942721 5.571722 7.053239 5.335204 3.584999 25 C 5.642855 3.477881 4.229976 6.575356 6.148034 26 C 6.170850 6.715588 8.349629 6.603746 4.729992 27 C 5.227775 5.817157 7.068739 5.392354 4.125829 28 C 7.364106 7.842980 9.455027 7.682441 5.978499 29 C 6.590367 7.085897 8.340075 6.664508 5.511194 30 C 7.549226 8.009419 9.455838 7.713447 6.309883 31 C 8.923793 9.331108 10.755455 9.020291 7.720244 32 H 1.094010 2.815482 2.633625 2.149781 2.107590 33 H 2.798422 1.092935 3.467264 4.150096 2.578346 34 H 2.763736 1.089651 2.833262 4.234789 3.121698 35 H 2.168104 4.189354 3.547792 1.091089 2.748930 36 H 2.172485 4.242452 2.704180 1.092894 3.442757 37 H 2.164111 4.701884 4.016935 1.093087 2.717328 38 H 3.221548 2.407665 2.738396 3.787283 3.747191 39 H 3.770387 3.868602 2.131361 3.663168 4.955486 40 H 5.148454 5.095911 3.427882 5.613220 6.467361 41 H 5.637022 5.710339 3.428094 5.407290 7.037071 42 H 5.091245 2.873776 3.923092 6.396192 5.617995 43 H 4.948485 5.464133 7.200262 5.794797 3.499009 44 H 6.490702 4.460745 5.028923 7.291661 6.984997 45 H 6.354755 6.895910 8.616665 6.903490 4.858794 46 H 4.578842 5.212610 6.223193 4.642272 3.721006 47 H 8.301920 8.747708 10.438907 8.653364 6.874007 48 H 7.055194 7.513993 8.589282 6.999438 6.142616 16 17 18 19 20 16 C 0.000000 17 C 2.371863 0.000000 18 C 6.646573 6.828877 0.000000 19 C 1.385386 2.783691 8.006314 0.000000 20 C 2.759395 1.391703 8.163555 2.425753 0.000000 21 C 3.761507 4.289334 6.828059 4.519798 4.974032 22 C 6.662405 7.304699 1.373710 8.015262 8.570276 23 C 2.368679 2.386211 8.656448 1.387085 1.386394 24 C 7.922678 7.811556 1.470123 9.274524 9.180145 25 C 4.900849 4.328847 7.255556 5.570049 5.059233 26 C 9.135997 9.171078 2.510422 10.501605 10.535888 27 C 8.124772 7.594805 2.482978 9.427683 8.966890 28 C 10.333282 10.167739 3.779976 11.691611 11.545668 29 C 9.446977 8.765079 3.762753 10.732857 10.126817 30 C 10.478090 9.991218 4.272871 11.802102 11.365485 31 C 11.823928 11.209653 5.701277 13.133635 12.574362 32 H 2.736325 3.859267 4.307740 3.968805 4.826816 33 H 4.143992 4.489755 3.628065 5.475165 5.746950 34 H 2.901353 4.125830 4.783277 4.178128 5.122044 35 H 4.555011 3.854968 4.098428 5.574849 5.003804 36 H 3.354978 3.021525 5.346886 4.138808 3.861767 37 H 4.532901 4.646092 4.293892 5.497217 5.590935 38 H 4.028600 2.906218 4.932164 5.084499 4.227480 39 H 3.352776 1.084062 6.624695 3.867698 2.147912 40 H 2.152977 3.867096 8.655483 1.083463 3.412084 41 H 3.843513 2.165727 8.933545 3.401822 1.084195 42 H 3.689269 4.781050 7.100332 4.375597 5.344788 43 H 7.580590 8.343783 2.220300 8.922472 9.595945 44 H 5.788151 4.880070 7.960346 6.353541 5.516244 45 H 9.258354 9.561443 2.743833 10.625979 10.900080 46 H 7.363146 6.635389 2.671757 8.621542 7.996385 47 H 11.264096 11.197646 4.654986 12.630962 12.574104 48 H 9.786777 8.847716 4.630337 11.018397 10.176724 21 22 23 24 25 21 C 0.000000 22 C 6.882467 0.000000 23 C 5.052578 8.856024 0.000000 24 C 7.819874 2.537930 9.812603 0.000000 25 C 2.090631 7.672427 5.615066 7.947297 0.000000 26 C 8.882124 3.026132 11.114773 1.403789 9.084963 27 C 7.963385 3.775741 9.774799 1.403368 7.733342 28 C 9.916939 4.409165 12.221459 2.425848 9.906739 29 C 9.100063 4.957513 11.010844 2.426773 8.678303 30 C 10.020080 5.216848 12.179541 2.802934 9.725750 31 C 11.245080 6.621475 13.450889 4.231360 10.800813 32 H 4.938729 4.211611 4.844170 5.688798 6.033312 33 H 3.203679 3.832026 6.132503 4.651284 3.869810 34 H 2.647302 4.604578 5.115549 6.045734 4.137159 35 H 6.405329 4.869598 5.735553 4.904192 6.530148 36 H 6.145926 5.778641 4.327418 6.400099 6.583098 37 H 7.001331 4.627041 5.942681 5.356878 7.592877 38 H 3.680665 5.669439 5.131729 5.623553 3.146915 39 H 4.671466 7.291294 3.372760 7.438497 4.265425 40 H 5.034555 8.513564 2.162838 9.987394 6.321181 41 H 5.756029 9.443791 2.145733 9.854239 5.521194 42 H 1.081058 6.948276 5.145819 8.207477 3.150223 43 H 7.619612 1.080739 9.826769 2.947365 8.478923 44 H 3.136338 8.491911 6.205687 8.511396 1.081457 45 H 9.049588 2.729981 11.356933 2.165254 9.479678 46 H 7.342376 4.041733 8.870604 2.147773 7.002098 47 H 10.779438 5.068498 13.211306 3.408711 10.830831 48 H 9.413355 5.899180 11.164744 3.410043 8.762281 26 27 28 29 30 26 C 0.000000 27 C 2.415421 0.000000 28 C 1.385041 2.789635 0.000000 29 C 2.790910 1.385792 2.428663 0.000000 30 C 2.412391 2.411443 1.403381 1.402272 0.000000 31 C 3.717844 3.717796 2.452629 2.452423 1.428426 32 H 6.806154 6.146878 8.075595 7.526065 8.395295 33 H 5.743595 4.946853 6.842507 6.186573 7.037819 34 H 7.080883 6.497749 8.299143 7.806060 8.624271 35 H 6.233987 4.707071 7.178196 5.893627 7.036629 36 H 7.686270 6.381452 8.749489 7.622679 8.726413 37 H 6.503507 5.567584 7.605772 6.818592 7.747726 38 H 6.956035 5.270421 7.811261 6.348988 7.551175 39 H 8.828029 7.042225 9.717009 8.120240 9.406504 40 H 11.155138 10.249356 12.393969 11.581807 12.594610 41 H 11.235271 9.510966 12.172596 10.593402 11.885057 42 H 9.200303 8.513416 10.315390 9.705743 10.550036 43 H 2.919177 4.320251 4.253837 5.320074 5.296523 44 H 9.648891 8.146345 10.359129 8.969588 10.051375 45 H 1.084774 3.405167 2.130533 3.875573 3.388879 46 H 3.394306 1.084059 3.873629 2.146525 3.397410 47 H 2.146553 3.874340 1.084714 3.411477 2.160358 48 H 3.875758 2.148225 3.411579 1.084855 2.159144 31 32 33 34 35 31 C 0.000000 32 H 9.795702 0.000000 33 H 8.354218 3.258190 0.000000 34 H 9.985028 2.604484 1.778569 0.000000 35 H 8.279198 3.059928 4.263474 4.746047 0.000000 36 H 10.006939 2.496360 4.718916 4.529984 1.776027 37 H 9.057984 2.474665 4.854924 4.873913 1.774040 38 H 8.718642 4.033501 2.589347 3.459717 3.491441 39 H 10.556249 4.320548 4.524937 4.582818 3.556310 40 H 13.952831 4.492803 6.154333 4.660172 6.443001 41 H 13.031314 5.807165 6.598447 6.120930 5.566955 42 H 11.821209 4.898945 3.588377 2.547492 6.837060 43 H 6.630326 5.144205 4.672625 5.385801 5.926131 44 H 11.029478 6.965463 4.763499 5.189264 7.126855 45 H 4.581140 6.834880 5.945152 7.098982 6.694042 46 H 4.596001 5.584233 4.459470 5.993178 3.857793 47 H 2.676394 8.951063 7.730208 9.137747 8.194898 48 H 2.676029 8.057299 6.676926 8.330550 6.114532 36 37 38 39 40 36 H 0.000000 37 H 1.771901 0.000000 38 H 3.994379 4.820998 0.000000 39 H 3.182957 4.722080 2.417124 0.000000 40 H 4.938676 6.138851 6.063065 4.951070 0.000000 41 H 4.534754 6.300958 4.775070 2.498162 4.300880 42 H 6.407643 7.173881 4.510171 5.339697 4.671244 43 H 6.813533 5.587379 6.664293 8.351817 9.352576 44 H 7.268871 8.340651 3.671641 4.650637 7.139601 45 H 7.990465 6.708197 7.480016 9.330447 11.190334 46 H 5.558894 4.966220 4.359775 6.025791 9.496211 47 H 9.731647 8.514874 8.841386 10.773850 13.295025 48 H 7.873979 7.237756 6.436727 8.096615 11.925495 41 42 43 44 45 41 H 0.000000 42 H 6.216896 0.000000 43 H 10.488657 7.612944 0.000000 44 H 5.788278 4.167418 9.300608 0.000000 45 H 11.670848 9.244977 2.258760 10.126483 0.000000 46 H 8.493664 7.958164 4.792829 7.388978 4.298415 47 H 13.222883 11.130006 4.702121 11.290982 2.452510 48 H 10.539290 10.109215 6.341555 8.933622 4.960396 46 47 48 46 H 0.000000 47 H 4.958339 0.000000 48 H 2.478853 4.307625 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2748933 0.0624325 0.0594411 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0534248665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000598 -0.001245 -0.000302 Rot= 1.000000 -0.000008 0.000080 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2472 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2901 1267. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20934058 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000151588 0.000032342 -0.000129679 2 9 0.000136088 0.000080856 0.000049953 3 9 0.000081610 0.000021246 0.000045646 4 8 0.000085849 0.000429924 0.000030736 5 7 -0.000105665 -0.000165936 -0.000062242 6 7 0.000023971 -0.000074238 0.000181732 7 7 0.000004287 0.000011128 0.000198678 8 7 0.000251775 -0.000302871 -0.000152854 9 7 -0.000211462 -0.000065150 0.000087769 10 6 0.000033667 -0.000137224 0.000164645 11 6 0.000025724 0.000017079 -0.000184192 12 6 -0.000196217 0.000096708 -0.000084942 13 6 0.000044072 -0.000002980 -0.000218400 14 6 -0.000013782 0.000060321 -0.000025969 15 6 0.000149187 -0.000091682 0.000071675 16 6 0.000020730 -0.000036520 0.000043876 17 6 0.000102279 -0.000010618 0.000123491 18 6 -0.000098579 0.000140791 -0.000091594 19 6 0.000010471 0.000027293 -0.000066385 20 6 -0.000061936 -0.000051429 0.000072791 21 6 0.000194509 0.000190947 0.000124068 22 6 0.000106997 -0.000053261 0.000037457 23 6 -0.000089595 -0.000000105 -0.000105703 24 6 0.000090758 -0.000002093 -0.000058352 25 6 -0.000110258 0.000219915 -0.000185772 26 6 -0.000050211 0.000084336 -0.000186105 27 6 -0.000066951 -0.000071007 0.000112102 28 6 -0.000191924 -0.000001831 -0.000116070 29 6 0.000084964 -0.000062266 0.000249544 30 6 -0.000005466 0.000000344 -0.000011418 31 6 0.000358699 0.000115011 -0.000136335 32 1 0.000013525 -0.000082502 0.000058271 33 1 0.000011049 -0.000065875 0.000003101 34 1 -0.000122971 -0.000109303 0.000105739 35 1 -0.000036589 0.000038169 0.000094504 36 1 -0.000096347 0.000031552 -0.000027604 37 1 -0.000001051 -0.000025705 0.000010226 38 1 -0.000202835 -0.000162191 -0.000078692 39 1 0.000051305 -0.000009083 0.000019013 40 1 0.000009864 0.000000634 -0.000022421 41 1 -0.000002896 0.000000594 0.000036302 42 1 -0.000061272 -0.000031839 0.000036839 43 1 0.000004289 -0.000010131 -0.000044600 44 1 -0.000009353 0.000046056 -0.000006146 45 1 -0.000020893 -0.000026068 0.000059571 46 1 -0.000073790 -0.000022673 0.000027013 47 1 0.000044790 0.000021556 -0.000050800 48 1 0.000041172 0.000007776 0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429924 RMS 0.000108797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292871 RMS 0.000087198 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.56D-05 DEPred=-3.51D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 6.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00298 0.00363 0.00678 0.00712 0.00917 Eigenvalues --- 0.00931 0.01150 0.01240 0.01485 0.01671 Eigenvalues --- 0.01691 0.01694 0.01709 0.01784 0.01819 Eigenvalues --- 0.01969 0.02060 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02170 0.02171 0.02172 0.02180 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02335 0.02388 0.02487 Eigenvalues --- 0.02531 0.02558 0.02927 0.03756 0.04792 Eigenvalues --- 0.04833 0.05127 0.05514 0.05587 0.05667 Eigenvalues --- 0.05833 0.06601 0.07418 0.09269 0.12797 Eigenvalues --- 0.14332 0.15862 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16011 0.16104 0.16835 Eigenvalues --- 0.17084 0.18385 0.18968 0.21838 0.22236 Eigenvalues --- 0.22538 0.22992 0.23274 0.23475 0.23636 Eigenvalues --- 0.24033 0.24153 0.24632 0.24825 0.24913 Eigenvalues --- 0.24992 0.25000 0.25000 0.25000 0.25117 Eigenvalues --- 0.26149 0.27424 0.27907 0.29150 0.29320 Eigenvalues --- 0.29806 0.31653 0.32486 0.33087 0.34261 Eigenvalues --- 0.34437 0.34444 0.34533 0.34796 0.34972 Eigenvalues --- 0.35321 0.35386 0.35402 0.35438 0.35485 Eigenvalues --- 0.35497 0.35597 0.35719 0.35830 0.35929 Eigenvalues --- 0.35959 0.39720 0.40866 0.41544 0.42288 Eigenvalues --- 0.42716 0.42897 0.44423 0.44738 0.45402 Eigenvalues --- 0.46381 0.46604 0.47101 0.47380 0.47529 Eigenvalues --- 0.47838 0.47996 0.48076 0.48788 0.51846 Eigenvalues --- 0.52795 0.52866 0.54902 0.56257 0.58977 Eigenvalues --- 0.61173 0.64650 1.25812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.07702944D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45516 0.35674 0.09938 0.07071 0.01801 Iteration 1 RMS(Cart)= 0.01104449 RMS(Int)= 0.00002486 Iteration 2 RMS(Cart)= 0.00005676 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30756 -0.00013 0.00041 -0.00086 -0.00045 3.30711 R2 3.23500 0.00014 0.00011 0.00031 0.00043 3.23542 R3 2.55506 0.00007 0.00016 0.00001 0.00017 2.55522 R4 2.53440 -0.00009 -0.00024 0.00007 -0.00016 2.53424 R5 2.65688 0.00007 0.00002 -0.00016 -0.00014 2.65675 R6 1.84674 -0.00012 -0.00009 0.00012 0.00003 1.84677 R7 2.55382 0.00007 0.00035 -0.00048 -0.00013 2.55368 R8 2.73936 -0.00008 -0.00029 0.00053 0.00024 2.73960 R9 2.53617 -0.00011 -0.00004 0.00007 0.00003 2.53620 R10 2.45507 -0.00013 -0.00012 -0.00015 -0.00027 2.45480 R11 2.60347 -0.00016 0.00028 -0.00083 -0.00055 2.60292 R12 2.50140 -0.00001 -0.00012 0.00028 0.00016 2.50156 R13 2.50307 -0.00002 0.00017 -0.00052 -0.00035 2.50273 R14 2.55824 -0.00012 0.00022 -0.00074 -0.00052 2.55772 R15 2.19870 -0.00024 0.00003 -0.00025 -0.00022 2.19848 R16 2.95188 -0.00001 0.00098 -0.00163 -0.00065 2.95122 R17 2.92414 -0.00013 0.00022 -0.00040 -0.00018 2.92396 R18 2.90146 -0.00029 0.00019 -0.00111 -0.00092 2.90055 R19 2.89379 -0.00012 0.00021 -0.00074 -0.00054 2.89325 R20 2.84564 0.00004 0.00018 -0.00028 -0.00010 2.84554 R21 2.06738 0.00007 -0.00019 0.00061 0.00042 2.06780 R22 2.06535 -0.00000 -0.00005 0.00008 0.00003 2.06538 R23 2.05914 0.00017 -0.00004 0.00042 0.00038 2.05952 R24 2.63799 -0.00013 -0.00009 -0.00010 -0.00019 2.63781 R25 2.64061 -0.00021 0.00024 -0.00082 -0.00057 2.64004 R26 2.06186 -0.00008 -0.00003 -0.00015 -0.00018 2.06168 R27 2.06527 0.00009 -0.00002 0.00027 0.00025 2.06552 R28 2.06563 0.00003 -0.00005 0.00016 0.00011 2.06574 R29 2.61800 0.00000 -0.00011 0.00018 0.00006 2.61806 R30 2.62994 0.00006 -0.00010 0.00023 0.00013 2.63006 R31 2.04858 0.00002 -0.00001 0.00009 0.00007 2.04865 R32 2.59594 0.00001 -0.00016 0.00029 0.00013 2.59607 R33 2.77813 -0.00001 0.00013 -0.00023 -0.00011 2.77802 R34 2.62121 0.00000 0.00016 -0.00025 -0.00009 2.62112 R35 2.04745 -0.00002 0.00005 -0.00015 -0.00010 2.04735 R36 2.61991 -0.00005 0.00014 -0.00030 -0.00016 2.61974 R37 2.04883 -0.00003 0.00009 -0.00022 -0.00014 2.04869 R38 2.04290 0.00006 0.00004 0.00008 0.00012 2.04302 R39 2.04230 -0.00003 0.00009 -0.00024 -0.00015 2.04215 R40 2.65278 -0.00013 0.00005 -0.00042 -0.00037 2.65241 R41 2.65198 -0.00021 0.00042 -0.00117 -0.00074 2.65124 R42 2.04366 0.00004 0.00010 -0.00009 0.00000 2.04366 R43 2.61735 0.00001 -0.00013 0.00023 0.00010 2.61745 R44 2.04993 0.00007 -0.00000 0.00020 0.00019 2.05012 R45 2.61877 0.00009 -0.00021 0.00052 0.00031 2.61908 R46 2.04857 0.00005 -0.00011 0.00032 0.00021 2.04878 R47 2.65201 -0.00014 0.00026 -0.00077 -0.00051 2.65149 R48 2.04981 0.00001 0.00004 -0.00003 0.00001 2.04982 R49 2.64991 -0.00012 0.00012 -0.00047 -0.00035 2.64956 R50 2.05008 0.00000 0.00008 -0.00013 -0.00005 2.05003 R51 2.69933 0.00016 -0.00018 0.00070 0.00053 2.69986 A1 1.56321 -0.00002 0.00014 -0.00036 -0.00022 1.56299 A2 1.87039 -0.00011 0.00045 -0.00062 -0.00017 1.87022 A3 2.09697 -0.00022 -0.00026 0.00050 0.00024 2.09722 A4 1.91068 -0.00004 0.00005 -0.00061 -0.00056 1.91012 A5 2.27490 0.00027 0.00021 0.00019 0.00040 2.27530 A6 1.95638 0.00011 0.00027 -0.00011 0.00016 1.95654 A7 1.79293 0.00016 0.00077 -0.00056 0.00021 1.79314 A8 1.79107 0.00027 0.00126 -0.00141 -0.00015 1.79091 A9 1.87364 0.00010 0.00086 -0.00101 -0.00015 1.87349 A10 1.90514 -0.00013 0.00020 -0.00021 -0.00000 1.90514 A11 1.93112 0.00001 -0.00042 0.00049 0.00006 1.93118 A12 1.91778 0.00017 -0.00002 0.00127 0.00125 1.91902 A13 1.90947 -0.00017 -0.00033 -0.00083 -0.00115 1.90832 A14 1.92599 0.00001 -0.00027 0.00027 0.00001 1.92600 A15 1.94351 -0.00022 0.00005 -0.00143 -0.00138 1.94213 A16 1.97204 0.00008 0.00046 -0.00026 0.00020 1.97223 A17 1.85404 0.00008 -0.00026 0.00094 0.00068 1.85472 A18 1.91954 0.00011 0.00011 0.00014 0.00025 1.91979 A19 1.89891 0.00000 -0.00023 0.00025 0.00002 1.89893 A20 1.87201 -0.00006 -0.00019 0.00049 0.00030 1.87231 A21 1.94672 -0.00013 -0.00009 0.00059 0.00050 1.94721 A22 1.89173 -0.00004 -0.00051 0.00045 -0.00005 1.89167 A23 1.87719 0.00018 0.00050 -0.00014 0.00035 1.87754 A24 1.89648 -0.00002 -0.00010 -0.00069 -0.00079 1.89569 A25 1.94561 0.00001 0.00010 -0.00027 -0.00017 1.94544 A26 1.90508 0.00001 0.00009 0.00009 0.00017 1.90526 A27 2.14901 -0.00029 0.00003 -0.00067 -0.00063 2.14838 A28 2.10553 0.00016 0.00002 0.00021 0.00024 2.10577 A29 2.02864 0.00013 -0.00006 0.00045 0.00039 2.02903 A30 1.92699 -0.00011 -0.00009 -0.00079 -0.00087 1.92611 A31 1.93118 -0.00004 0.00003 -0.00029 -0.00025 1.93093 A32 1.91941 0.00003 -0.00003 0.00035 0.00032 1.91973 A33 1.89928 0.00006 0.00005 0.00010 0.00015 1.89943 A34 1.89591 0.00005 0.00009 0.00021 0.00030 1.89621 A35 1.89027 0.00002 -0.00006 0.00044 0.00038 1.89065 A36 1.98169 0.00000 -0.00033 0.00056 0.00023 1.98192 A37 2.10811 0.00007 0.00023 -0.00009 0.00015 2.10826 A38 2.19294 -0.00007 0.00007 -0.00037 -0.00030 2.19264 A39 2.08330 -0.00015 -0.00006 -0.00027 -0.00033 2.08296 A40 2.04128 0.00020 -0.00004 0.00063 0.00058 2.04186 A41 2.15861 -0.00005 0.00011 -0.00036 -0.00025 2.15836 A42 2.13479 -0.00007 0.00000 -0.00025 -0.00025 2.13454 A43 2.05672 -0.00002 -0.00020 -0.00007 -0.00026 2.05646 A44 2.09164 0.00009 0.00020 0.00032 0.00051 2.09216 A45 2.00046 -0.00004 -0.00003 -0.00010 -0.00013 2.00033 A46 2.07787 -0.00010 0.00029 -0.00095 -0.00066 2.07721 A47 2.20484 0.00013 -0.00025 0.00105 0.00080 2.20563 A48 2.04862 -0.00000 -0.00000 0.00008 0.00008 2.04870 A49 2.11028 0.00001 0.00005 -0.00001 0.00004 2.11032 A50 2.12428 -0.00001 -0.00004 -0.00007 -0.00011 2.12417 A51 2.06638 0.00002 0.00002 0.00014 0.00016 2.06654 A52 2.12107 0.00000 0.00010 -0.00008 0.00002 2.12109 A53 2.09573 -0.00002 -0.00012 -0.00005 -0.00018 2.09556 A54 1.92725 -0.00011 -0.00081 0.00131 0.00050 1.92775 A55 2.14395 0.00008 0.00013 -0.00008 0.00006 2.14400 A56 2.21194 0.00004 0.00067 -0.00121 -0.00054 2.21140 A57 1.92301 -0.00006 -0.00004 0.00001 -0.00003 1.92298 A58 2.10606 0.00005 0.00019 -0.00008 0.00011 2.10617 A59 2.25410 0.00000 -0.00014 0.00006 -0.00008 2.25402 A60 2.06915 -0.00002 0.00008 -0.00015 -0.00008 2.06907 A61 2.08472 0.00004 -0.00001 0.00021 0.00020 2.08492 A62 2.12932 -0.00003 -0.00007 -0.00006 -0.00013 2.12919 A63 2.12448 0.00014 -0.00042 0.00130 0.00088 2.12536 A64 2.08640 -0.00010 0.00022 -0.00083 -0.00061 2.08578 A65 2.07231 -0.00004 0.00020 -0.00047 -0.00027 2.07204 A66 2.00281 -0.00026 -0.00127 0.00127 0.00000 2.00281 A67 2.12246 0.00015 0.00053 -0.00032 0.00022 2.12267 A68 2.15791 0.00011 0.00073 -0.00096 -0.00023 2.15768 A69 2.10975 0.00003 -0.00012 0.00030 0.00018 2.10993 A70 2.10130 -0.00004 0.00003 -0.00028 -0.00024 2.10106 A71 2.07211 0.00001 0.00009 -0.00003 0.00006 2.07217 A72 2.11068 -0.00003 -0.00006 -0.00009 -0.00015 2.11053 A73 2.07438 -0.00005 0.00005 -0.00056 -0.00051 2.07387 A74 2.09812 0.00009 0.00001 0.00065 0.00066 2.09878 A75 2.09086 0.00008 -0.00011 0.00054 0.00043 2.09128 A76 2.09839 0.00003 -0.00008 0.00047 0.00039 2.09878 A77 2.09394 -0.00011 0.00019 -0.00101 -0.00082 2.09312 A78 2.08995 0.00012 -0.00019 0.00090 0.00071 2.09066 A79 2.09984 -0.00002 0.00003 -0.00001 0.00002 2.09986 A80 2.09340 -0.00010 0.00016 -0.00089 -0.00073 2.09266 A81 2.09282 -0.00016 0.00029 -0.00119 -0.00090 2.09192 A82 2.09465 0.00006 -0.00017 0.00054 0.00037 2.09502 A83 2.09571 0.00010 -0.00012 0.00065 0.00053 2.09624 A84 3.14138 0.00001 0.00029 -0.00057 -0.00028 3.14110 A85 3.14119 0.00000 0.00009 -0.00022 -0.00013 3.14106 D1 0.00682 -0.00000 0.00004 -0.00061 -0.00058 0.00625 D2 3.11812 0.00003 -0.00092 0.00316 0.00224 3.12037 D3 -0.00486 0.00002 0.00024 0.00059 0.00082 -0.00404 D4 3.13085 0.00001 0.00024 0.00007 0.00031 3.13116 D5 -2.79302 -0.00025 -0.00034 -0.00429 -0.00463 -2.79765 D6 -0.71506 -0.00005 0.00024 -0.00347 -0.00323 -0.71829 D7 1.40764 -0.00012 -0.00023 -0.00295 -0.00318 1.40446 D8 3.10810 -0.00001 -0.00017 -0.00053 -0.00070 3.10740 D9 0.00088 -0.00007 -0.00031 -0.00271 -0.00301 -0.00213 D10 -0.99095 0.00005 -0.00228 0.00425 0.00197 -0.98899 D11 1.09617 -0.00008 -0.00278 0.00404 0.00126 1.09743 D12 -3.12943 0.00000 -0.00268 0.00431 0.00163 -3.12779 D13 2.10811 0.00011 -0.00212 0.00693 0.00481 2.11293 D14 -2.08795 -0.00002 -0.00262 0.00673 0.00411 -2.08384 D15 -0.03036 0.00006 -0.00252 0.00699 0.00448 -0.02588 D16 -0.00623 0.00008 0.00037 0.00275 0.00311 -0.00312 D17 -3.13799 0.00000 0.00032 0.00018 0.00050 -3.13750 D18 -3.10882 0.00003 0.00023 0.00027 0.00049 -3.10833 D19 0.04260 -0.00004 0.00017 -0.00230 -0.00212 0.04048 D20 -0.00672 -0.00001 -0.00030 0.00045 0.00015 -0.00657 D21 -3.11629 -0.00005 0.00071 -0.00355 -0.00284 -3.11913 D22 0.00290 0.00003 0.00050 0.00001 0.00051 0.00341 D23 -3.13346 0.00001 0.00009 -0.00012 -0.00003 -3.13349 D24 0.00478 0.00003 0.00015 0.00189 0.00204 0.00681 D25 -3.14119 0.00001 0.00018 0.00031 0.00048 -3.14071 D26 0.00848 -0.00005 -0.00025 -0.00147 -0.00172 0.00675 D27 3.13976 0.00003 -0.00020 0.00122 0.00102 3.14079 D28 -0.00837 0.00001 0.00006 -0.00031 -0.00025 -0.00863 D29 3.13769 0.00003 0.00003 0.00130 0.00133 3.13903 D30 -0.91975 -0.00006 -0.00510 -0.00162 -0.00672 -0.92647 D31 1.25080 -0.00002 -0.00456 -0.00274 -0.00731 1.24349 D32 -2.98457 0.00001 -0.00470 -0.00170 -0.00641 -2.99098 D33 -2.98957 -0.00006 -0.00584 -0.00148 -0.00732 -2.99689 D34 -0.81902 -0.00002 -0.00530 -0.00261 -0.00791 -0.82693 D35 1.22879 0.00000 -0.00544 -0.00157 -0.00701 1.22179 D36 1.17660 -0.00007 -0.00529 -0.00209 -0.00738 1.16922 D37 -2.93604 -0.00003 -0.00475 -0.00322 -0.00797 -2.94401 D38 -0.88822 -0.00001 -0.00489 -0.00218 -0.00707 -0.89529 D39 1.16491 -0.00028 -0.00931 0.00024 -0.00907 1.15584 D40 -0.91939 -0.00013 -0.00857 -0.00023 -0.00880 -0.92819 D41 -3.01956 -0.00013 -0.00867 0.00028 -0.00840 -3.02796 D42 -3.06797 -0.00013 -0.00816 -0.00037 -0.00853 -3.07649 D43 1.13091 0.00002 -0.00741 -0.00084 -0.00826 1.12265 D44 -0.96926 0.00002 -0.00752 -0.00033 -0.00785 -0.97711 D45 -0.96089 -0.00022 -0.00875 -0.00040 -0.00915 -0.97004 D46 -3.04519 -0.00007 -0.00800 -0.00088 -0.00888 -3.05407 D47 1.13782 -0.00007 -0.00811 -0.00036 -0.00847 1.12935 D48 -3.10215 0.00011 0.00445 -0.00063 0.00381 -3.09834 D49 0.04367 0.00012 0.00354 0.00192 0.00547 0.04914 D50 1.12025 0.00008 0.00384 0.00082 0.00466 1.12492 D51 -2.01711 0.00008 0.00294 0.00338 0.00632 -2.01079 D52 -0.99179 -0.00003 0.00425 -0.00039 0.00385 -0.98793 D53 2.15404 -0.00003 0.00334 0.00217 0.00551 2.15954 D54 1.12571 0.00001 0.00135 -0.00072 0.00064 1.12635 D55 -0.97800 0.00004 0.00132 -0.00014 0.00118 -0.97682 D56 -3.06556 0.00002 0.00139 -0.00073 0.00066 -3.06490 D57 -1.07413 -0.00001 0.00063 0.00057 0.00120 -1.07293 D58 3.10534 0.00002 0.00061 0.00114 0.00174 3.10709 D59 1.01778 -0.00001 0.00068 0.00055 0.00122 1.01900 D60 -3.11982 -0.00001 0.00093 -0.00025 0.00068 -3.11914 D61 1.05965 0.00002 0.00090 0.00032 0.00122 1.06088 D62 -1.02791 -0.00001 0.00097 -0.00027 0.00070 -1.02721 D63 1.93693 0.00006 0.00119 -0.00257 -0.00137 1.93555 D64 -1.23884 0.00009 0.00010 0.00171 0.00181 -1.23702 D65 -2.16267 -0.00008 0.00169 -0.00453 -0.00284 -2.16551 D66 0.94475 -0.00005 0.00060 -0.00026 0.00035 0.94510 D67 -0.10029 -0.00005 0.00137 -0.00388 -0.00251 -0.10280 D68 3.00713 -0.00001 0.00028 0.00040 0.00068 3.00781 D69 -0.00112 0.00004 0.00044 0.00011 0.00055 -0.00057 D70 3.14148 0.00000 -0.00030 0.00094 0.00065 -3.14106 D71 3.13641 0.00004 0.00131 -0.00234 -0.00103 3.13538 D72 -0.00418 -0.00000 0.00057 -0.00151 -0.00094 -0.00512 D73 3.14135 -0.00001 0.00013 -0.00082 -0.00070 3.14065 D74 0.00781 0.00001 0.00003 -0.00043 -0.00040 0.00741 D75 0.00371 -0.00001 -0.00072 0.00157 0.00085 0.00456 D76 -3.12983 0.00001 -0.00082 0.00196 0.00114 -3.12869 D77 -3.13890 -0.00003 -0.00078 0.00124 0.00045 -3.13845 D78 0.00294 -0.00003 -0.00058 0.00085 0.00027 0.00321 D79 0.00170 0.00001 -0.00006 0.00043 0.00036 0.00207 D80 -3.13963 0.00001 0.00014 0.00003 0.00018 -3.13946 D81 -0.00087 0.00001 0.00036 -0.00057 -0.00021 -0.00107 D82 -3.14074 0.00000 0.00015 -0.00045 -0.00030 -3.14105 D83 3.13251 -0.00001 0.00046 -0.00097 -0.00051 3.13200 D84 -0.00736 -0.00001 0.00025 -0.00085 -0.00060 -0.00797 D85 0.00228 -0.00003 -0.00046 -0.00047 -0.00094 0.00135 D86 -3.13278 -0.00002 -0.00046 0.00009 -0.00037 -3.13315 D87 3.13820 -0.00001 -0.00001 -0.00033 -0.00035 3.13785 D88 0.00313 0.00000 -0.00002 0.00023 0.00022 0.00335 D89 -3.03406 -0.00002 0.00128 -0.00349 -0.00222 -3.03628 D90 0.10769 -0.00002 0.00137 -0.00349 -0.00212 0.10557 D91 0.11344 -0.00004 0.00081 -0.00364 -0.00283 0.11061 D92 -3.02799 -0.00004 0.00090 -0.00364 -0.00274 -3.03073 D93 3.14149 0.00001 0.00018 -0.00014 0.00003 3.14152 D94 0.00145 -0.00000 -0.00034 0.00069 0.00035 0.00179 D95 -0.00036 0.00000 -0.00003 0.00025 0.00022 -0.00014 D96 -3.14040 -0.00001 -0.00054 0.00108 0.00054 -3.13987 D97 3.14131 -0.00001 -0.00032 0.00022 -0.00010 3.14121 D98 -0.00184 -0.00000 0.00019 -0.00062 -0.00042 -0.00226 D99 -0.00197 -0.00001 -0.00012 0.00011 -0.00001 -0.00198 D100 3.13806 0.00000 0.00040 -0.00073 -0.00033 3.13773 D101 -3.13625 0.00000 0.00009 -0.00001 0.00008 -3.13617 D102 0.01311 0.00000 0.00008 0.00005 0.00014 0.01325 D103 0.00518 -0.00000 -0.00000 -0.00001 -0.00001 0.00517 D104 -3.12865 -0.00000 -0.00001 0.00005 0.00005 -3.12860 D105 3.13748 -0.00000 -0.00006 -0.00011 -0.00017 3.13731 D106 -0.00208 -0.00000 -0.00005 -0.00012 -0.00017 -0.00226 D107 -0.00395 -0.00000 0.00003 -0.00011 -0.00008 -0.00403 D108 3.13967 -0.00000 0.00004 -0.00012 -0.00009 3.13958 D109 -0.00290 0.00000 -0.00002 0.00012 0.00010 -0.00281 D110 -3.14054 0.00000 -0.00003 0.00008 0.00004 -3.14049 D111 3.13105 0.00000 -0.00001 0.00005 0.00004 3.13109 D112 -0.00658 0.00000 -0.00003 0.00001 -0.00001 -0.00660 D113 0.00047 0.00000 -0.00004 0.00012 0.00008 0.00055 D114 -3.13966 -0.00000 0.00004 -0.00006 -0.00002 -3.13968 D115 3.14001 0.00000 -0.00004 0.00013 0.00008 3.14009 D116 -0.00013 0.00000 0.00004 -0.00005 -0.00002 -0.00014 D117 -0.00067 -0.00000 0.00001 -0.00011 -0.00010 -0.00077 D118 -3.14066 -0.00000 -0.00008 0.00001 -0.00007 -3.14073 D119 3.13697 0.00000 0.00003 -0.00007 -0.00004 3.13693 D120 -0.00301 -0.00000 -0.00006 0.00005 -0.00001 -0.00303 D121 0.00188 0.00000 0.00001 -0.00001 0.00001 0.00189 D122 -3.14132 0.00000 0.00011 -0.00012 -0.00002 -3.14134 D123 -3.14117 0.00000 -0.00007 0.00018 0.00011 -3.14106 D124 -0.00118 0.00000 0.00003 0.00006 0.00008 -0.00110 Item Value Threshold Converged? Maximum Force 0.000293 0.000002 NO RMS Force 0.000087 0.000001 NO Maximum Displacement 0.058317 0.000006 NO RMS Displacement 0.011059 0.000004 NO Predicted change in Energy=-1.037695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754349 -1.709891 2.577763 2 9 0 -3.574267 -1.123217 1.740742 3 9 0 -7.006297 -1.117921 -1.439584 4 8 0 -0.867839 0.272868 -1.257054 5 7 0 -2.122302 2.045136 0.713373 6 7 0 1.547490 -1.021078 0.240316 7 7 0 -1.802018 2.740195 -0.400385 8 7 0 -3.480898 3.763136 0.703978 9 7 0 8.643792 0.962840 -1.673701 10 6 0 -1.558933 -0.215208 -0.134246 11 6 0 -0.888956 -1.565535 0.274063 12 6 0 -1.435469 0.806157 1.021475 13 6 0 -3.035499 -0.462331 -0.472785 14 6 0 -0.811214 -2.528606 -0.913598 15 6 0 0.477343 -1.384701 0.880651 16 6 0 -3.969963 -0.900230 0.467143 17 6 0 -3.512304 -0.259793 -1.770238 18 6 0 2.651480 -0.970941 1.062467 19 6 0 -5.304912 -1.127582 0.174556 20 6 0 -4.843449 -0.474261 -2.115318 21 6 0 -3.123432 2.666915 1.355526 22 6 0 2.406868 -1.313075 2.370282 23 6 0 -5.718828 -0.905069 -1.130450 24 6 0 3.945509 -0.565643 0.494737 25 6 0 -2.648028 3.757654 -0.362898 26 6 0 5.129944 -0.613702 1.246320 27 6 0 4.007445 -0.117152 -0.833179 28 6 0 6.338443 -0.221326 0.694898 29 6 0 5.210906 0.276855 -1.396487 30 6 0 6.386172 0.228015 -0.633458 31 6 0 7.630421 0.632843 -1.207178 32 1 0 -1.530458 -2.005645 1.043558 33 1 0 -0.377045 1.028679 1.178838 34 1 0 -1.860225 0.415534 1.946012 35 1 0 -0.158035 -2.124054 -1.688170 36 1 0 -1.803664 -2.694736 -1.340389 37 1 0 -0.411489 -3.492430 -0.587672 38 1 0 -1.058340 1.229358 -1.319467 39 1 0 -2.805360 0.068608 -2.523667 40 1 0 -5.992748 -1.465797 0.940242 41 1 0 -5.199961 -0.313590 -3.126458 42 1 0 -3.547455 2.296557 2.278491 43 1 0 3.091147 -1.347057 3.206005 44 1 0 -2.654097 4.518610 -1.131314 45 1 0 5.115087 -0.967450 2.271795 46 1 0 3.093883 -0.081130 -1.415873 47 1 0 7.247708 -0.263670 1.284861 48 1 0 5.247097 0.623680 -2.423743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447664 0.000000 3 F 8.758832 4.679030 0.000000 4 O 4.611794 4.273240 6.296687 0.000000 5 N 5.084417 3.633476 6.204317 2.932097 0.000000 6 N 2.562654 5.337987 8.717724 3.122536 4.805500 7 N 5.933603 4.759332 6.561212 2.773856 1.351350 8 N 7.169547 4.996002 6.391244 4.780762 2.190295 9 N 9.352098 12.856555 15.789542 9.545721 11.080535 10 C 3.865274 2.898556 5.673849 1.405890 2.478910 11 C 2.833430 3.091551 6.368579 2.392590 3.840713 12 C 3.680738 2.968886 6.386940 2.407965 1.449736 13 C 5.022470 2.372076 4.139049 2.419575 2.920323 14 C 3.912913 4.081066 6.375401 2.823016 5.028429 15 C 1.750048 4.150142 7.839613 3.021065 4.306962 16 C 5.237308 1.352166 3.591979 3.737939 3.485636 17 C 6.261966 3.616119 3.612990 2.745957 3.662393 18 C 2.537966 6.264437 9.977701 4.394639 5.657525 19 C 6.544398 2.334114 2.345261 4.868098 4.526087 20 C 7.408585 4.111102 2.355594 4.135250 4.664064 21 C 5.973900 3.836240 6.100349 4.200563 1.342099 22 C 1.712112 6.017171 10.156812 5.137751 5.876760 23 C 7.503373 3.590330 1.341061 4.993561 5.003837 24 C 3.978920 7.642673 11.135020 5.190395 6.609259 25 C 7.079386 5.395009 6.627592 4.014015 2.089848 26 C 4.703212 8.733119 12.440123 6.559444 7.742644 27 C 4.975336 8.069671 11.075728 4.909193 6.681400 28 C 6.078084 10.008447 13.544075 7.482302 8.759075 29 C 6.293069 9.433010 12.296638 6.080346 7.832897 30 C 6.766450 10.328262 13.484050 7.280904 8.803978 31 C 8.191126 11.718320 14.742886 8.506027 10.039856 32 H 2.767959 2.332789 6.077735 3.305072 4.107083 33 H 3.276707 3.894691 7.443856 2.597249 2.072623 34 H 3.428197 2.312538 6.347897 3.356309 2.060021 35 H 4.382027 4.942646 6.926239 2.536714 5.196913 36 H 4.781764 3.885624 5.437240 3.112777 5.175505 37 H 3.815312 4.586704 7.060846 3.851466 5.940054 38 H 5.207055 4.607534 6.395493 0.977271 2.435148 39 H 6.469867 4.494090 4.497883 2.323793 3.853784 40 H 6.947257 2.570449 2.609956 5.840869 5.230532 41 H 8.363109 5.194998 2.599103 4.754564 5.457093 42 H 5.886145 3.461899 6.119340 4.876037 2.131635 43 H 2.446826 6.828239 11.117210 6.181959 6.700764 44 H 8.010554 6.397314 7.127913 4.607912 3.131094 45 H 4.434058 8.706960 12.677733 7.055960 7.992756 46 H 4.906669 7.450798 10.153281 3.980676 6.021900 47 H 6.776936 10.865625 14.537159 8.521227 9.667175 48 H 7.116558 9.910149 12.415611 6.235116 8.134499 6 7 8 9 10 6 N 0.000000 7 N 5.077094 0.000000 8 N 6.956175 2.254919 0.000000 9 N 7.612942 10.672172 12.668982 0.000000 10 C 3.231035 2.977302 4.497086 10.385245 0.000000 11 C 2.496766 4.452850 5.941188 10.052848 1.561720 12 C 3.584277 2.428281 3.609474 10.434559 1.547294 13 C 4.671670 3.432622 4.408823 11.827051 1.534902 14 C 3.027811 5.385661 7.023516 10.107674 2.553093 15 C 1.299025 4.883780 6.496084 8.872798 2.558154 16 C 5.523436 4.324961 4.694918 12.929078 2.577594 17 C 5.497581 3.715037 4.722995 12.217807 2.548355 18 C 1.377403 5.978805 7.755389 6.865415 4.441941 19 C 6.853546 5.249812 5.246564 14.225057 3.867834 20 C 6.833163 4.745949 5.268824 13.570775 3.844450 21 C 6.054956 2.198802 1.324386 12.269786 3.601903 22 C 2.315285 6.466863 7.950489 7.773854 4.817214 23 C 7.395393 5.400217 5.492320 14.493759 4.332788 24 C 2.454108 6.690582 8.598467 5.395576 5.551335 25 C 6.387685 1.323767 1.353487 11.706168 4.125777 26 C 3.743258 7.874793 9.674578 4.833129 6.841480 27 C 2.832110 6.488574 8.572908 4.834105 5.610943 28 C 4.878470 8.731400 10.596955 3.511004 7.940785 29 C 4.217152 7.499425 9.597581 3.511713 6.904065 30 C 5.073121 8.568071 10.566214 2.592088 7.973102 31 C 6.467823 9.698596 11.700968 1.163384 9.290565 32 H 3.329915 4.968070 6.099046 10.941241 2.143292 33 H 2.964146 2.730162 4.163730 9.461333 2.160626 34 H 4.072563 3.303486 3.921182 11.123679 2.194558 35 H 2.800791 5.293581 7.170969 9.327448 2.832118 36 H 4.065709 5.515622 6.978298 11.074217 2.768164 37 H 3.260482 6.388604 7.983286 10.150221 3.501772 38 H 3.779912 1.918436 4.047610 9.712254 1.934454 39 H 5.270135 3.557021 4.952128 11.515432 2.709882 40 H 7.585701 6.086860 5.805769 15.065167 4.730455 41 H 7.573889 5.320065 5.852103 13.978171 4.713819 42 H 6.412435 3.227963 2.152760 12.885074 4.010546 43 H 3.359233 7.324940 8.692870 7.744613 5.836232 44 H 7.086808 2.103106 2.150032 11.856643 4.960097 45 H 4.105792 8.290568 9.936168 5.634245 7.134245 46 H 2.453119 5.741162 7.905687 5.653126 4.827965 47 H 5.844418 9.683016 11.474126 3.493776 8.920378 48 H 4.846600 7.633062 9.788601 3.495015 7.229632 11 12 13 14 15 11 C 0.000000 12 C 2.546021 0.000000 13 C 2.526359 2.530211 0.000000 14 C 1.531042 3.905745 3.067777 0.000000 15 C 1.505797 2.911793 3.875902 2.487615 0.000000 16 C 3.157929 3.105270 1.395867 3.812578 4.492687 17 C 3.572965 3.639114 1.397049 3.630046 4.920357 18 C 3.675569 4.456783 5.912480 4.280351 2.220614 19 C 4.438736 4.407857 2.451906 4.831177 5.830880 20 C 4.747424 4.805545 2.442691 4.682241 6.173780 21 C 4.906737 2.534409 3.625277 6.122802 5.441202 22 C 3.914119 4.590640 6.198883 4.755779 2.438687 23 C 5.073119 5.089816 2.797998 5.173739 6.532007 24 C 4.941714 5.578012 7.048493 5.335077 3.584405 25 C 5.642374 3.478235 4.239160 6.572230 6.144768 26 C 6.170773 6.720953 8.345820 6.605260 4.730206 27 C 5.224800 5.823877 7.060601 5.388975 4.123774 28 C 7.363375 7.848317 9.449463 7.682993 5.978330 29 C 6.587371 7.092320 8.330836 6.661060 5.509332 30 C 7.547709 8.015680 9.448295 7.712315 6.309329 31 C 8.922260 9.337414 10.747120 9.018988 7.719847 32 H 1.094232 2.813493 2.635577 2.149712 2.107931 33 H 2.794748 1.092950 3.466749 4.149827 2.577459 34 H 2.768286 1.089850 2.828868 4.236242 3.136887 35 H 2.167152 4.190483 3.538119 1.090993 2.747579 36 H 2.172151 4.239129 2.693285 1.093026 3.442703 37 H 2.164137 4.702737 4.010004 1.093145 2.718183 38 H 3.221716 2.408595 2.736391 3.787887 3.745950 39 H 3.764348 3.871512 2.130956 3.648898 4.947487 40 H 5.148051 5.092854 3.427668 5.604871 6.470874 41 H 5.631666 5.712317 3.427680 5.391117 7.031072 42 H 5.099127 2.874346 3.929769 6.399894 5.630685 43 H 4.948256 5.467975 7.200835 5.796171 3.498665 44 H 6.489039 4.461150 5.038739 7.287446 6.978753 45 H 6.355877 6.900635 8.615098 6.906879 4.859840 46 H 4.574095 5.219480 6.213216 4.635967 3.717472 47 H 8.301920 8.752798 10.434229 8.655021 6.874441 48 H 7.051380 7.520606 8.578290 6.994324 6.140290 16 17 18 19 20 16 C 0.000000 17 C 2.371810 0.000000 18 C 6.648528 6.820717 0.000000 19 C 1.385419 2.783653 8.007316 0.000000 20 C 2.759263 1.391770 8.155916 2.425551 0.000000 21 C 3.772315 4.299678 6.831507 4.533404 4.987204 22 C 6.667560 7.299993 1.373780 8.020422 8.566873 23 C 2.368724 2.386306 8.653050 1.387039 1.386308 24 C 7.922589 7.800169 1.470067 9.273004 9.168780 25 C 4.912470 4.343668 7.244036 5.586897 5.079365 26 C 9.137699 9.160422 2.510818 10.502332 10.525618 27 C 8.120535 7.579251 2.482150 9.421066 8.950404 28 C 10.333248 10.154584 3.780307 11.690157 11.532389 29 C 9.441769 8.747690 3.762195 10.724880 10.107965 30 C 10.475390 9.975473 4.273357 11.797118 11.348722 31 C 11.820431 11.192594 5.702040 13.127495 12.555789 32 H 2.739596 3.859166 4.308082 3.971482 4.826961 33 H 4.139596 4.493001 3.630976 5.471921 5.749701 34 H 2.892971 4.122613 4.801921 4.169548 5.117203 35 H 4.546858 3.838402 4.097444 5.563546 4.985717 36 H 3.343692 3.005523 5.347288 4.124290 3.843347 37 H 4.527127 4.632868 4.296817 5.488087 5.575421 38 H 4.025502 2.905633 4.927239 5.081402 4.226434 39 H 3.352595 1.084100 6.611968 3.867691 2.148316 40 H 2.152985 3.867008 8.659243 1.083413 3.411815 41 H 3.843306 2.165736 8.923246 3.401512 1.084121 42 H 3.698505 4.788357 7.112106 4.386334 5.353746 43 H 7.586850 8.339706 2.220253 8.929259 9.593543 44 H 5.800896 4.896720 7.943362 6.372722 5.539881 45 H 9.262798 9.553569 2.744421 10.630166 10.893229 46 H 7.356262 6.618096 2.670141 8.611869 7.977782 47 H 11.265435 11.185325 4.655642 12.631208 12.561913 48 H 9.779249 8.828063 4.629655 11.007405 10.154788 21 22 23 24 25 21 C 0.000000 22 C 6.888706 0.000000 23 C 5.067072 8.857117 0.000000 24 C 7.820506 2.538452 9.805909 0.000000 25 C 2.090144 7.663846 5.635595 7.931026 0.000000 26 C 8.882150 3.027798 11.109896 1.403593 9.066156 27 C 7.961837 3.775479 9.762661 1.402976 7.715607 28 C 9.914910 4.410907 12.213811 2.425850 9.884729 29 C 9.096546 4.957727 10.996673 2.426470 8.657200 30 C 10.016829 5.218455 12.168069 2.803489 9.703006 31 C 11.240563 6.623468 13.437764 4.232193 10.776074 32 H 4.946484 4.212170 4.845619 5.688675 6.036779 33 H 3.202761 3.827992 6.132441 4.657718 3.870610 34 H 2.648222 4.623437 5.108564 6.064277 4.137809 35 H 6.403987 4.869029 5.720087 4.902327 6.523105 36 H 6.144675 5.779847 4.309930 6.399509 6.580408 37 H 7.004868 4.630573 5.929325 5.359209 7.590543 38 H 3.672433 5.664439 5.129488 5.617105 3.135987 39 H 4.679797 7.281971 3.373040 7.422080 4.278169 40 H 5.048241 8.521847 2.162687 9.988879 6.337962 41 H 5.769190 9.438059 2.145488 9.839523 5.542982 42 H 1.081122 6.963608 5.156175 8.216963 3.149716 43 H 7.626089 1.080660 9.829336 2.948138 8.469550 44 H 3.135829 8.478390 6.229676 8.488138 1.081459 45 H 9.051041 2.731960 11.355742 2.165016 9.462249 46 H 7.340804 4.040377 8.855744 2.147196 6.986742 47 H 10.777470 5.070811 13.205157 3.408812 10.807948 48 H 9.408689 5.899203 11.147250 3.409714 8.740816 26 27 28 29 30 26 C 0.000000 27 C 2.414722 0.000000 28 C 1.385097 2.789162 0.000000 29 C 2.789995 1.385957 2.427635 0.000000 30 C 2.412501 2.411923 1.403109 1.402087 0.000000 31 C 3.718321 3.718646 2.452898 2.452879 1.428704 32 H 6.807317 6.144665 8.076196 7.523936 8.394918 33 H 5.747078 4.958316 6.847955 6.198608 7.047453 34 H 7.100096 6.514384 8.317994 7.822558 8.642447 35 H 6.233388 4.702116 7.176602 5.888546 7.033584 36 H 7.687437 6.377318 8.749517 7.618247 8.724427 37 H 6.508308 5.565945 7.609644 6.817112 7.749322 38 H 6.948021 5.264194 7.802214 6.341659 7.542815 39 H 8.811776 7.021863 9.698059 8.097804 9.385231 40 H 11.159482 10.245375 12.396256 11.576658 12.592982 41 H 11.221327 9.490734 12.155082 10.570127 11.863678 42 H 9.210443 8.519682 10.323685 9.710487 10.556290 43 H 2.921450 4.320564 4.256508 5.321034 5.299011 44 H 9.622114 8.121287 10.328011 8.939859 10.019159 45 H 1.084877 3.404518 2.130705 3.874760 3.388995 46 H 3.393590 1.084170 3.873264 2.147165 3.398075 47 H 2.146842 3.873870 1.084718 3.410331 2.159617 48 H 3.874817 2.148363 3.410425 1.084829 2.158510 31 32 33 34 35 31 C 0.000000 32 H 9.795363 0.000000 33 H 8.364764 3.248966 0.000000 34 H 10.003109 2.604856 1.778854 0.000000 35 H 8.275982 3.059396 4.267016 4.749130 0.000000 36 H 10.004623 2.496536 4.716520 4.525196 1.776154 37 H 9.059469 2.474577 4.854088 4.877558 1.774200 38 H 8.709937 4.033860 2.597299 3.459578 3.491685 39 H 10.533614 4.318912 4.530672 4.581666 3.537535 40 H 13.950141 4.496014 6.149427 4.650669 6.433174 41 H 13.007616 5.806663 6.602861 6.116813 5.546843 42 H 11.826358 4.909407 3.587234 2.548634 6.838448 43 H 6.633340 5.144817 4.667106 5.404664 5.925694 44 H 10.994374 6.968396 4.764597 5.189932 7.117963 45 H 4.581604 6.837373 5.944964 7.118550 6.695138 46 H 4.597118 5.580061 4.473427 6.007672 3.850020 47 H 2.675905 8.952592 7.734227 9.157122 8.194204 48 H 2.675883 8.054239 6.691307 8.345783 6.107910 36 37 38 39 40 36 H 0.000000 37 H 1.772301 0.000000 38 H 3.994303 4.821744 0.000000 39 H 3.168535 4.707408 2.418577 0.000000 40 H 4.925443 6.131249 6.059581 4.951011 0.000000 41 H 4.516052 6.283305 4.774822 2.498709 4.300481 42 H 6.407035 7.180637 4.503322 5.345576 4.682486 43 H 6.815064 5.591338 6.658532 8.342783 9.362954 44 H 7.266313 8.336762 3.660741 4.665194 7.158984 45 H 7.993779 6.715289 7.472237 9.316831 11.198454 46 H 5.551810 4.960898 4.355184 6.004223 9.488700 47 H 9.732900 8.520245 8.831879 10.755439 13.299381 48 H 7.867577 7.234163 6.429992 8.072184 11.917064 41 42 43 44 45 41 H 0.000000 42 H 6.225521 0.000000 43 H 10.483825 7.629367 0.000000 44 H 5.814824 4.166818 9.285807 0.000000 45 H 11.660569 9.257074 2.261235 10.101397 0.000000 46 H 8.471598 7.962983 4.792111 7.367351 4.297641 47 H 13.206312 11.139013 4.705478 11.258501 2.453043 48 H 10.512530 10.112056 6.342396 8.903354 4.959557 46 47 48 46 H 0.000000 47 H 4.957979 0.000000 48 H 2.479696 4.306226 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2737750 0.0625089 0.0595229 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.1466949883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.001011 -0.000044 -0.000989 Rot= 1.000000 -0.000091 -0.000010 -0.000045 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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1637 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2964. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1621 967. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20934828 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000026907 -0.000011173 -0.000080145 2 9 -0.000023450 -0.000014227 -0.000001025 3 9 0.000021852 0.000019587 0.000011303 4 8 0.000057421 0.000079354 -0.000010343 5 7 -0.000026841 -0.000010964 0.000127667 6 7 -0.000055773 -0.000068437 0.000028690 7 7 -0.000304468 0.000034278 -0.000133119 8 7 0.000278193 -0.000179124 -0.000052824 9 7 0.000002811 0.000002337 -0.000021368 10 6 -0.000033231 0.000086625 0.000020112 11 6 0.000002833 -0.000116127 0.000038817 12 6 0.000105892 0.000036679 0.000115920 13 6 -0.000040620 0.000020814 -0.000032034 14 6 -0.000010452 -0.000104207 -0.000067652 15 6 -0.000102523 0.000100176 0.000067705 16 6 -0.000071210 -0.000030156 0.000043080 17 6 -0.000039921 0.000040294 -0.000036232 18 6 -0.000015677 -0.000017927 0.000089847 19 6 0.000078394 0.000013516 0.000079454 20 6 -0.000006315 -0.000004074 0.000002117 21 6 -0.000151367 -0.000254628 0.000291987 22 6 0.000078734 0.000025866 -0.000000074 23 6 -0.000021831 -0.000016877 -0.000067527 24 6 0.000055884 -0.000045206 0.000077928 25 6 0.000155483 0.000350720 -0.000264248 26 6 0.000075824 0.000016991 0.000042168 27 6 0.000053148 0.000067687 -0.000216576 28 6 -0.000036419 -0.000056848 0.000126255 29 6 -0.000068707 -0.000004337 -0.000024244 30 6 -0.000004436 0.000025113 -0.000100750 31 6 -0.000056773 -0.000011525 0.000057817 32 1 0.000043590 0.000000808 -0.000018653 33 1 -0.000004134 0.000020725 0.000033800 34 1 -0.000006644 0.000004524 -0.000046782 35 1 -0.000000618 -0.000006310 -0.000001229 36 1 0.000046541 -0.000017592 0.000001316 37 1 -0.000011290 0.000010138 -0.000018979 38 1 -0.000035376 0.000027516 -0.000053576 39 1 -0.000005969 0.000021457 0.000009761 40 1 -0.000016178 -0.000008762 0.000008660 41 1 -0.000010185 0.000005845 -0.000022961 42 1 -0.000006811 -0.000044470 0.000015806 43 1 0.000041208 -0.000018162 0.000009183 44 1 0.000011865 0.000011034 -0.000040397 45 1 0.000007060 0.000007465 0.000011642 46 1 0.000044014 0.000012203 0.000003946 47 1 0.000000536 -0.000012813 0.000032959 48 1 -0.000020974 0.000012194 -0.000037201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350720 RMS 0.000080915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339653 RMS 0.000060553 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= -7.70D-06 DEPred=-1.04D-05 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-02 DXNew= 4.2426D-01 1.1763D-01 Trust test= 7.42D-01 RLast= 3.92D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00316 0.00365 0.00631 0.00696 0.00781 Eigenvalues --- 0.00969 0.01143 0.01277 0.01478 0.01663 Eigenvalues --- 0.01692 0.01693 0.01706 0.01781 0.01784 Eigenvalues --- 0.01967 0.02061 0.02065 0.02128 0.02135 Eigenvalues --- 0.02159 0.02170 0.02171 0.02172 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02260 Eigenvalues --- 0.02262 0.02273 0.02345 0.02472 0.02508 Eigenvalues --- 0.02554 0.02708 0.02986 0.03841 0.04781 Eigenvalues --- 0.04925 0.05144 0.05512 0.05595 0.05666 Eigenvalues --- 0.05820 0.06602 0.07562 0.09276 0.12789 Eigenvalues --- 0.14301 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16051 0.16159 0.16840 Eigenvalues --- 0.17138 0.18769 0.18901 0.21862 0.22264 Eigenvalues --- 0.22525 0.22911 0.23303 0.23579 0.23747 Eigenvalues --- 0.24136 0.24516 0.24669 0.24895 0.24982 Eigenvalues --- 0.24997 0.25000 0.25000 0.25103 0.25530 Eigenvalues --- 0.26056 0.27435 0.29021 0.29146 0.29291 Eigenvalues --- 0.30631 0.31661 0.32976 0.33164 0.34420 Eigenvalues --- 0.34443 0.34507 0.34535 0.34786 0.34949 Eigenvalues --- 0.35308 0.35397 0.35403 0.35477 0.35486 Eigenvalues --- 0.35525 0.35606 0.35770 0.35827 0.35916 Eigenvalues --- 0.36177 0.39581 0.41024 0.41571 0.42285 Eigenvalues --- 0.42811 0.42941 0.44368 0.45249 0.46032 Eigenvalues --- 0.46394 0.46618 0.47298 0.47365 0.47532 Eigenvalues --- 0.47812 0.48014 0.48402 0.49363 0.51888 Eigenvalues --- 0.52852 0.52960 0.55312 0.56495 0.60320 Eigenvalues --- 0.62086 0.64734 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.50186031D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13204 0.20778 -0.05187 -0.16910 -0.04772 RFO-DIIS coefs: -0.07112 Iteration 1 RMS(Cart)= 0.00606576 RMS(Int)= 0.00000807 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30711 -0.00001 -0.00071 0.00033 -0.00038 3.30673 R2 3.23542 0.00003 -0.00034 0.00041 0.00007 3.23550 R3 2.55522 -0.00001 -0.00040 0.00030 -0.00010 2.55512 R4 2.53424 -0.00003 0.00054 -0.00044 0.00010 2.53434 R5 2.65675 0.00010 0.00032 -0.00004 0.00028 2.65703 R6 1.84677 0.00004 0.00006 0.00003 0.00009 1.84686 R7 2.55368 0.00027 -0.00030 0.00059 0.00029 2.55397 R8 2.73960 -0.00003 0.00035 -0.00021 0.00014 2.73975 R9 2.53620 -0.00010 -0.00019 -0.00003 -0.00022 2.53598 R10 2.45480 0.00000 0.00038 -0.00031 0.00007 2.45487 R11 2.60292 0.00011 -0.00017 0.00016 -0.00002 2.60290 R12 2.50156 -0.00009 0.00005 -0.00012 -0.00007 2.50149 R13 2.50273 0.00014 0.00013 0.00005 0.00019 2.50291 R14 2.55772 0.00010 -0.00007 0.00005 -0.00002 2.55770 R15 2.19848 0.00001 0.00003 -0.00007 -0.00004 2.19844 R16 2.95122 0.00023 -0.00110 0.00130 0.00020 2.95143 R17 2.92396 -0.00001 -0.00032 0.00020 -0.00012 2.92385 R18 2.90055 0.00012 -0.00022 0.00020 -0.00001 2.90053 R19 2.89325 0.00014 -0.00018 0.00032 0.00014 2.89339 R20 2.84554 0.00007 -0.00010 0.00022 0.00013 2.84567 R21 2.06780 -0.00004 0.00009 -0.00007 0.00002 2.06782 R22 2.06538 0.00000 0.00003 -0.00002 0.00002 2.06539 R23 2.05952 -0.00004 0.00003 0.00001 0.00004 2.05956 R24 2.63781 0.00008 0.00016 -0.00003 0.00013 2.63794 R25 2.64004 0.00006 -0.00022 0.00011 -0.00011 2.63993 R26 2.06168 -0.00000 0.00006 -0.00011 -0.00005 2.06163 R27 2.06552 -0.00004 0.00001 -0.00002 -0.00001 2.06551 R28 2.06574 -0.00002 0.00004 -0.00004 0.00000 2.06575 R29 2.61806 -0.00005 0.00016 -0.00018 -0.00002 2.61804 R30 2.63006 0.00001 0.00016 -0.00006 0.00010 2.63016 R31 2.04865 -0.00000 -0.00001 0.00001 0.00001 2.04866 R32 2.59607 -0.00006 0.00019 -0.00018 0.00000 2.59607 R33 2.77802 0.00006 -0.00013 0.00019 0.00006 2.77808 R34 2.62112 0.00007 -0.00020 0.00022 0.00002 2.62115 R35 2.04735 0.00002 -0.00004 0.00004 0.00000 2.04736 R36 2.61974 -0.00000 -0.00016 0.00006 -0.00009 2.61965 R37 2.04869 0.00003 -0.00008 0.00008 -0.00001 2.04869 R38 2.04302 0.00003 -0.00006 0.00013 0.00008 2.04310 R39 2.04215 0.00004 -0.00007 0.00009 0.00002 2.04217 R40 2.65241 0.00004 0.00007 -0.00008 -0.00000 2.65240 R41 2.65124 0.00020 -0.00035 0.00039 0.00004 2.65128 R42 2.04366 0.00004 -0.00007 0.00015 0.00008 2.04374 R43 2.61745 -0.00010 0.00013 -0.00022 -0.00009 2.61736 R44 2.05012 0.00001 -0.00006 0.00011 0.00006 2.05017 R45 2.61908 -0.00009 0.00020 -0.00021 -0.00000 2.61907 R46 2.04878 -0.00004 0.00007 -0.00008 -0.00001 2.04877 R47 2.65149 0.00014 -0.00018 0.00023 0.00005 2.65155 R48 2.04982 0.00002 -0.00006 0.00008 0.00003 2.04985 R49 2.64956 0.00004 -0.00005 0.00002 -0.00003 2.64953 R50 2.05003 0.00004 -0.00010 0.00014 0.00004 2.05007 R51 2.69986 -0.00007 0.00007 -0.00004 0.00003 2.69989 A1 1.56299 0.00009 0.00002 0.00022 0.00023 1.56322 A2 1.87022 0.00005 -0.00087 0.00085 -0.00002 1.87020 A3 2.09722 0.00003 0.00003 0.00018 0.00021 2.09743 A4 1.91012 0.00004 0.00017 -0.00015 0.00001 1.91014 A5 2.27530 -0.00008 -0.00020 -0.00001 -0.00021 2.27508 A6 1.95654 0.00005 -0.00043 0.00053 0.00010 1.95663 A7 1.79314 0.00017 -0.00076 0.00125 0.00049 1.79363 A8 1.79091 0.00034 -0.00117 0.00199 0.00082 1.79173 A9 1.87349 0.00006 -0.00065 0.00089 0.00023 1.87373 A10 1.90514 -0.00003 -0.00046 0.00014 -0.00032 1.90482 A11 1.93118 -0.00002 0.00026 -0.00018 0.00008 1.93126 A12 1.91902 -0.00004 -0.00000 0.00016 0.00016 1.91919 A13 1.90832 0.00002 0.00061 -0.00053 0.00008 1.90840 A14 1.92600 0.00001 0.00021 -0.00044 -0.00023 1.92577 A15 1.94213 0.00009 0.00020 0.00005 0.00025 1.94238 A16 1.97223 -0.00002 -0.00037 0.00050 0.00013 1.97236 A17 1.85472 -0.00002 0.00022 -0.00017 0.00005 1.85477 A18 1.91979 -0.00002 -0.00001 0.00023 0.00021 1.92001 A19 1.89893 -0.00001 -0.00011 -0.00009 -0.00020 1.89873 A20 1.87231 -0.00001 0.00007 -0.00057 -0.00050 1.87181 A21 1.94721 -0.00008 -0.00028 0.00015 -0.00014 1.94708 A22 1.89167 0.00002 0.00012 -0.00004 0.00008 1.89175 A23 1.87754 0.00001 -0.00010 0.00002 -0.00008 1.87746 A24 1.89569 0.00003 0.00025 -0.00018 0.00006 1.89576 A25 1.94544 0.00003 0.00022 -0.00018 0.00005 1.94549 A26 1.90526 -0.00001 -0.00021 0.00025 0.00004 1.90529 A27 2.14838 -0.00000 -0.00026 -0.00006 -0.00033 2.14805 A28 2.10577 0.00001 0.00017 0.00004 0.00021 2.10598 A29 2.02903 -0.00001 0.00009 0.00003 0.00012 2.02914 A30 1.92611 0.00000 0.00053 -0.00056 -0.00003 1.92608 A31 1.93093 0.00004 -0.00005 0.00014 0.00009 1.93101 A32 1.91973 0.00001 -0.00008 0.00014 0.00006 1.91979 A33 1.89943 -0.00001 -0.00016 0.00013 -0.00003 1.89940 A34 1.89621 -0.00001 -0.00019 0.00016 -0.00004 1.89617 A35 1.89065 -0.00002 -0.00005 0.00001 -0.00005 1.89060 A36 1.98192 -0.00009 0.00033 -0.00048 -0.00015 1.98177 A37 2.10826 0.00004 -0.00035 0.00039 0.00003 2.10829 A38 2.19264 0.00006 0.00004 0.00005 0.00009 2.19273 A39 2.08296 0.00003 0.00003 -0.00004 -0.00000 2.08296 A40 2.04186 -0.00003 0.00010 0.00002 0.00013 2.04199 A41 2.15836 -0.00000 -0.00013 0.00001 -0.00012 2.15824 A42 2.13454 0.00001 0.00002 -0.00005 -0.00004 2.13450 A43 2.05646 -0.00001 0.00054 -0.00044 0.00010 2.05656 A44 2.09216 -0.00000 -0.00056 0.00049 -0.00007 2.09209 A45 2.00033 0.00001 0.00011 -0.00006 0.00004 2.00037 A46 2.07721 0.00008 -0.00008 0.00014 0.00007 2.07728 A47 2.20563 -0.00009 -0.00003 -0.00008 -0.00010 2.20553 A48 2.04870 0.00001 -0.00008 0.00007 -0.00000 2.04870 A49 2.11032 0.00000 -0.00010 0.00010 0.00000 2.11032 A50 2.12417 -0.00001 0.00018 -0.00018 0.00000 2.12417 A51 2.06654 -0.00001 -0.00015 0.00009 -0.00006 2.06648 A52 2.12109 0.00001 -0.00020 0.00017 -0.00003 2.12106 A53 2.09556 0.00001 0.00035 -0.00026 0.00009 2.09565 A54 1.92775 -0.00024 0.00060 -0.00110 -0.00050 1.92725 A55 2.14400 0.00009 -0.00005 0.00030 0.00025 2.14426 A56 2.21140 0.00015 -0.00055 0.00079 0.00024 2.21165 A57 1.92298 -0.00006 -0.00002 -0.00021 -0.00023 1.92275 A58 2.10617 0.00005 -0.00028 0.00042 0.00014 2.10631 A59 2.25402 0.00001 0.00030 -0.00021 0.00009 2.25411 A60 2.06907 -0.00001 -0.00014 0.00005 -0.00009 2.06898 A61 2.08492 -0.00001 -0.00010 0.00010 -0.00001 2.08491 A62 2.12919 0.00002 0.00025 -0.00015 0.00010 2.12929 A63 2.12536 -0.00010 0.00023 -0.00027 -0.00004 2.12532 A64 2.08578 0.00007 -0.00001 0.00007 0.00006 2.08584 A65 2.07204 0.00004 -0.00022 0.00021 -0.00002 2.07202 A66 2.00281 -0.00031 0.00116 -0.00198 -0.00082 2.00199 A67 2.12267 0.00013 -0.00053 0.00088 0.00035 2.12303 A68 2.15768 0.00018 -0.00063 0.00111 0.00047 2.15816 A69 2.10993 -0.00003 0.00012 -0.00013 -0.00000 2.10993 A70 2.10106 0.00002 0.00006 -0.00002 0.00004 2.10110 A71 2.07217 0.00000 -0.00018 0.00014 -0.00004 2.07213 A72 2.11053 -0.00001 0.00019 -0.00019 0.00000 2.11053 A73 2.07387 0.00003 0.00019 -0.00013 0.00006 2.07394 A74 2.09878 -0.00002 -0.00038 0.00032 -0.00006 2.09872 A75 2.09128 -0.00002 0.00002 0.00003 0.00005 2.09133 A76 2.09878 -0.00002 -0.00009 0.00003 -0.00006 2.09872 A77 2.09312 0.00004 0.00007 -0.00006 0.00001 2.09313 A78 2.09066 -0.00005 -0.00001 0.00003 0.00002 2.09068 A79 2.09986 0.00000 -0.00008 0.00003 -0.00005 2.09981 A80 2.09266 0.00005 0.00010 -0.00006 0.00003 2.09270 A81 2.09192 0.00007 -0.00009 0.00004 -0.00005 2.09188 A82 2.09502 -0.00003 0.00013 -0.00010 0.00004 2.09506 A83 2.09624 -0.00003 -0.00004 0.00006 0.00001 2.09625 A84 3.14110 0.00003 0.00002 0.00133 0.00135 3.14245 A85 3.14106 0.00001 -0.00003 0.00051 0.00048 3.14154 D1 0.00625 0.00002 -0.00003 0.00076 0.00073 0.00698 D2 3.12037 -0.00002 0.00062 -0.00093 -0.00032 3.12005 D3 -0.00404 -0.00001 -0.00022 -0.00023 -0.00045 -0.00449 D4 3.13116 0.00001 -0.00024 0.00045 0.00021 3.13137 D5 -2.79765 -0.00000 -0.00159 -0.00146 -0.00306 -2.80071 D6 -0.71829 -0.00004 -0.00222 -0.00069 -0.00291 -0.72119 D7 1.40446 -0.00006 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-0.00023 -0.00036 -3.14107 D26 0.00675 0.00004 0.00017 0.00064 0.00081 0.00756 D27 3.14079 -0.00002 -0.00002 -0.00030 -0.00031 3.14047 D28 -0.00863 0.00002 0.00009 0.00058 0.00067 -0.00796 D29 3.13903 -0.00004 -0.00009 -0.00071 -0.00081 3.13822 D30 -0.92647 -0.00000 0.00383 0.00002 0.00385 -0.92262 D31 1.24349 0.00002 0.00369 0.00073 0.00442 1.24791 D32 -2.99098 -0.00002 0.00372 0.00020 0.00392 -2.98706 D33 -2.99689 0.00002 0.00476 -0.00076 0.00400 -2.99289 D34 -0.82693 0.00005 0.00462 -0.00004 0.00457 -0.82235 D35 1.22179 0.00000 0.00465 -0.00057 0.00407 1.22586 D36 1.16922 0.00003 0.00411 0.00002 0.00413 1.17335 D37 -2.94401 0.00005 0.00396 0.00074 0.00470 -2.93931 D38 -0.89529 0.00001 0.00399 0.00021 0.00420 -0.89109 D39 1.15584 -0.00001 0.00074 -0.00033 0.00042 1.15626 D40 -0.92819 -0.00000 0.00061 -0.00024 0.00036 -0.92783 D41 -3.02796 -0.00003 0.00057 -0.00032 0.00025 -3.02771 D42 -3.07649 0.00002 -0.00032 0.00092 0.00061 -3.07589 D43 1.12265 0.00003 -0.00045 0.00101 0.00055 1.12321 D44 -0.97711 0.00000 -0.00049 0.00093 0.00044 -0.97667 D45 -0.97004 0.00003 0.00058 0.00009 0.00067 -0.96937 D46 -3.05407 0.00003 0.00045 0.00017 0.00062 -3.05346 D47 1.12935 0.00001 0.00041 0.00009 0.00050 1.12985 D48 -3.09834 0.00002 -0.00301 0.00095 -0.00206 -3.10040 D49 0.04914 0.00001 -0.00248 0.00016 -0.00232 0.04682 D50 1.12492 -0.00006 -0.00274 0.00030 -0.00244 1.12247 D51 -2.01079 -0.00007 -0.00221 -0.00050 -0.00271 -2.01350 D52 -0.98793 -0.00002 -0.00327 0.00071 -0.00255 -0.99049 D53 2.15954 -0.00003 -0.00274 -0.00008 -0.00282 2.15673 D54 1.12635 0.00001 -0.00123 0.00139 0.00016 1.12651 D55 -0.97682 -0.00000 -0.00134 0.00151 0.00017 -0.97665 D56 -3.06490 0.00000 -0.00119 0.00132 0.00013 -3.06477 D57 -1.07293 -0.00002 -0.00088 0.00054 -0.00034 -1.07327 D58 3.10709 -0.00002 -0.00099 0.00066 -0.00033 3.10675 D59 1.01900 -0.00002 -0.00084 0.00047 -0.00037 1.01863 D60 -3.11914 0.00002 -0.00090 0.00115 0.00025 -3.11889 D61 1.06088 0.00001 -0.00101 0.00127 0.00026 1.06113 D62 -1.02721 0.00001 -0.00086 0.00109 0.00022 -1.02698 D63 1.93555 -0.00004 -0.00164 -0.00002 -0.00166 1.93389 D64 -1.23702 -0.00008 -0.00090 -0.00194 -0.00284 -1.23987 D65 -2.16551 0.00004 -0.00166 0.00058 -0.00108 -2.16659 D66 0.94510 0.00001 -0.00092 -0.00134 -0.00226 0.94284 D67 -0.10280 0.00001 -0.00175 0.00027 -0.00148 -0.10428 D68 3.00781 -0.00003 -0.00102 -0.00165 -0.00267 3.00515 D69 -0.00057 -0.00001 -0.00048 0.00027 -0.00021 -0.00078 D70 -3.14106 -0.00001 0.00006 -0.00029 -0.00022 -3.14128 D71 3.13538 0.00000 -0.00099 0.00103 0.00004 3.13542 D72 -0.00512 0.00001 -0.00044 0.00047 0.00003 -0.00509 D73 3.14065 0.00000 0.00010 -0.00004 0.00007 3.14072 D74 0.00741 -0.00000 0.00023 -0.00010 0.00013 0.00754 D75 0.00456 -0.00001 0.00060 -0.00077 -0.00017 0.00438 D76 -3.12869 -0.00001 0.00073 -0.00084 -0.00011 -3.12880 D77 -3.13845 0.00001 0.00055 -0.00046 0.00010 -3.13835 D78 0.00321 0.00000 0.00040 -0.00039 0.00001 0.00322 D79 0.00207 0.00000 0.00002 0.00009 0.00011 0.00217 D80 -3.13946 -0.00000 -0.00014 0.00016 0.00002 -3.13944 D81 -0.00107 0.00001 -0.00033 0.00051 0.00018 -0.00090 D82 -3.14105 0.00000 -0.00007 0.00008 0.00001 -3.14104 D83 3.13200 0.00001 -0.00046 0.00057 0.00011 3.13212 D84 -0.00797 0.00001 -0.00019 0.00014 -0.00005 -0.00802 D85 0.00135 0.00001 0.00043 -0.00032 0.00012 0.00146 D86 -3.13315 -0.00002 0.00045 -0.00106 -0.00062 -3.13377 D87 3.13785 0.00002 0.00008 0.00055 0.00063 3.13847 D88 0.00335 -0.00001 0.00009 -0.00020 -0.00011 0.00324 D89 -3.03628 -0.00002 -0.00176 -0.00093 -0.00269 -3.03897 D90 0.10557 -0.00002 -0.00190 -0.00061 -0.00250 0.10307 D91 0.11061 -0.00003 -0.00139 -0.00183 -0.00322 0.10739 D92 -3.03073 -0.00003 -0.00153 -0.00150 -0.00303 -3.03376 D93 3.14152 0.00001 -0.00015 0.00037 0.00022 -3.14145 D94 0.00179 -0.00001 0.00028 -0.00038 -0.00011 0.00169 D95 -0.00014 0.00001 0.00000 0.00030 0.00030 0.00017 D96 -3.13987 -0.00000 0.00044 -0.00046 -0.00002 -3.13989 D97 3.14121 -0.00001 0.00031 -0.00066 -0.00036 3.14086 D98 -0.00226 0.00000 -0.00013 0.00010 -0.00003 -0.00229 D99 -0.00198 -0.00001 0.00005 -0.00024 -0.00019 -0.00217 D100 3.13773 0.00001 -0.00039 0.00052 0.00013 3.13787 D101 -3.13617 -0.00000 -0.00017 0.00016 -0.00001 -3.13618 D102 0.01325 -0.00000 -0.00027 0.00008 -0.00019 0.01306 D103 0.00517 -0.00000 -0.00003 -0.00017 -0.00020 0.00497 D104 -3.12860 -0.00001 -0.00013 -0.00024 -0.00038 -3.12898 D105 3.13731 -0.00000 0.00016 -0.00018 -0.00002 3.13729 D106 -0.00226 0.00000 0.00016 -0.00017 -0.00001 -0.00227 D107 -0.00403 0.00000 0.00002 0.00014 0.00016 -0.00387 D108 3.13958 0.00000 0.00003 0.00014 0.00017 3.13975 D109 -0.00281 0.00000 0.00001 0.00011 0.00012 -0.00269 D110 -3.14049 -0.00000 -0.00000 -0.00003 -0.00003 -3.14052 D111 3.13109 0.00001 0.00011 0.00018 0.00029 3.13138 D112 -0.00660 0.00000 0.00010 0.00005 0.00015 -0.00645 D113 0.00055 -0.00000 0.00001 -0.00005 -0.00004 0.00051 D114 -3.13968 -0.00000 -0.00005 0.00003 -0.00003 -3.13971 D115 3.14009 -0.00000 0.00001 -0.00006 -0.00005 3.14004 D116 -0.00014 -0.00000 -0.00006 0.00002 -0.00004 -0.00018 D117 -0.00077 0.00000 0.00002 -0.00001 0.00001 -0.00076 D118 -3.14073 -0.00000 0.00009 -0.00021 -0.00011 -3.14084 D119 3.13693 0.00000 0.00003 0.00012 0.00015 3.13708 D120 -0.00303 0.00000 0.00011 -0.00008 0.00003 -0.00300 D121 0.00189 -0.00000 -0.00003 -0.00001 -0.00005 0.00184 D122 -3.14134 0.00000 -0.00011 0.00018 0.00007 -3.14126 D123 -3.14106 -0.00000 0.00003 -0.00009 -0.00006 -3.14111 D124 -0.00110 0.00000 -0.00004 0.00010 0.00006 -0.00104 Item Value Threshold Converged? Maximum Force 0.000340 0.000002 NO RMS Force 0.000061 0.000001 NO Maximum Displacement 0.022921 0.000006 NO RMS Displacement 0.006066 0.000004 NO Predicted change in Energy=-2.730308D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751712 -1.709742 2.574110 2 9 0 -3.567744 -1.128476 1.740895 3 9 0 -7.010853 -1.117574 -1.427455 4 8 0 -0.871488 0.273035 -1.263398 5 7 0 -2.121844 2.044894 0.709760 6 7 0 1.548334 -1.021044 0.238112 7 7 0 -1.808569 2.737712 -0.407567 8 7 0 -3.477741 3.764544 0.706566 9 7 0 8.647518 0.960801 -1.666883 10 6 0 -1.559543 -0.215301 -0.138654 11 6 0 -0.888297 -1.565571 0.268168 12 6 0 -1.433232 0.806437 1.016345 13 6 0 -3.037034 -0.462487 -0.473060 14 6 0 -0.808332 -2.527052 -0.920727 15 6 0 0.477060 -1.384218 0.876888 16 6 0 -3.968021 -0.902897 0.469244 17 6 0 -3.518350 -0.257246 -1.768356 18 6 0 2.651050 -0.970621 1.061939 19 6 0 -5.303856 -1.130168 0.180716 20 6 0 -4.850602 -0.471704 -2.109360 21 6 0 -3.118462 2.668231 1.357161 22 6 0 2.404540 -1.312586 2.369444 23 6 0 -5.722296 -0.905056 -1.122412 24 6 0 3.946079 -0.565796 0.496074 25 6 0 -2.651793 3.757260 -0.365653 26 6 0 5.128751 -0.610651 1.250621 27 6 0 4.010787 -0.120844 -0.832922 28 6 0 6.338181 -0.218826 0.700974 29 6 0 5.215252 0.272626 -1.394451 30 6 0 6.388741 0.226874 -0.628533 31 6 0 7.634005 0.631265 -1.200395 32 1 0 -1.529915 -2.007671 1.036442 33 1 0 -0.374480 1.029661 1.170543 34 1 0 -1.855108 0.415925 1.942274 35 1 0 -0.154833 -2.120765 -1.694083 36 1 0 -1.800137 -2.693748 -1.348786 37 1 0 -0.407865 -3.490884 -0.595729 38 1 0 -1.064713 1.228954 -1.326918 39 1 0 -2.814229 0.073236 -2.523521 40 1 0 -5.988935 -1.470361 0.947999 41 1 0 -5.210645 -0.308922 -3.118906 42 1 0 -3.537303 2.299596 2.283223 43 1 0 3.087619 -1.346850 3.206148 44 1 0 -2.661777 4.517242 -1.135048 45 1 0 5.111765 -0.961298 2.277158 46 1 0 3.098615 -0.087122 -1.417914 47 1 0 7.246046 -0.258668 1.293291 48 1 0 5.253537 0.616672 -2.422586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437321 0.000000 3 F 8.753320 4.679056 0.000000 4 O 4.614396 4.273150 6.297024 0.000000 5 N 5.082363 3.636501 6.202523 2.931932 0.000000 6 N 2.562382 5.333306 8.720270 3.128052 4.805479 7 N 5.935089 4.760041 6.554933 2.772219 1.351503 8 N 7.165459 5.001958 6.393122 4.781626 2.189901 9 N 9.352089 12.852652 15.797517 9.552345 11.081645 10 C 3.864498 2.898183 5.673789 1.406037 2.478804 11 C 2.833335 3.088594 6.368793 2.393000 3.840846 12 C 3.678556 2.970690 6.386222 2.407759 1.449812 13 C 5.019511 2.372087 4.138991 2.419755 2.919519 14 C 3.913518 4.081005 6.380804 2.821684 5.028567 15 C 1.749847 4.143953 7.839000 3.024218 4.305931 16 C 5.230425 1.352111 3.591988 3.738099 3.486500 17 C 6.261006 3.616120 3.613025 2.746282 3.659391 18 C 2.537803 6.257738 9.978529 4.400244 5.656666 19 C 6.537137 2.334149 2.345252 4.868299 4.526158 20 C 7.406319 4.111148 2.355595 4.135654 4.661204 21 C 5.968740 3.842406 6.102221 4.201569 1.341985 22 C 1.712151 6.008090 10.154019 5.142382 5.874978 23 C 7.498305 3.590340 1.341117 4.993808 5.002230 24 C 3.978797 7.636996 11.138167 5.196954 6.609164 25 C 7.079136 5.398789 6.625166 4.014381 2.090349 26 C 4.702987 8.725682 12.441826 6.565368 7.740515 27 C 4.975342 8.066845 11.082575 4.917017 6.684269 28 C 6.077837 10.001812 13.547496 7.488658 8.757655 29 C 6.293047 9.430509 12.304933 6.088150 7.835918 30 C 6.766350 10.323892 13.490549 7.288079 8.804901 31 C 8.191041 11.714395 14.750656 8.513266 10.041097 32 H 2.767492 2.328515 6.074844 3.305210 4.108574 33 H 3.277597 3.896124 7.443228 2.596838 2.072751 34 H 3.422453 2.314919 6.347314 3.356227 2.060043 35 H 4.382721 4.942840 6.934153 2.535619 5.196182 36 H 4.782187 3.888527 5.444454 3.109901 5.176469 37 H 3.816408 4.585370 7.065678 3.850691 5.940275 38 H 5.210889 4.608049 6.393190 0.977319 2.435435 39 H 6.471538 4.494123 4.497893 2.324237 3.849798 40 H 6.938146 2.570552 2.609896 5.841059 5.231459 41 H 8.361964 5.195042 2.599168 4.754984 5.453423 42 H 5.878355 3.470839 6.124682 4.877709 2.131709 43 H 2.446962 6.818248 11.113144 6.186711 6.698834 44 H 8.011560 6.400465 7.123982 4.608134 3.131669 45 H 4.433781 8.697667 12.677005 7.061050 7.988681 46 H 4.906843 7.450023 10.161854 3.989399 6.027079 47 H 6.776613 10.857944 14.539578 8.527234 9.664588 48 H 7.116572 9.909344 12.426308 6.243214 8.139266 6 7 8 9 10 6 N 0.000000 7 N 5.080742 0.000000 8 N 6.955769 2.254287 0.000000 9 N 7.612827 10.680499 12.669496 0.000000 10 C 3.232657 2.975670 4.498116 10.387627 0.000000 11 C 2.496915 4.452164 5.942015 10.052798 1.561827 12 C 3.582607 2.428626 3.609207 10.432884 1.547232 13 C 4.673687 3.428510 4.410616 11.831302 1.534896 14 C 3.027350 5.383451 7.025526 10.106185 2.553458 15 C 1.299061 4.885103 6.494552 8.872783 2.558406 16 C 5.522459 4.322737 4.699117 12.930129 2.577420 17 C 5.502780 3.707408 4.722467 12.227113 2.548453 18 C 1.377394 5.983259 7.753074 6.865457 4.443087 19 C 6.853300 5.246294 5.250659 14.227671 3.867669 20 C 6.838039 4.738186 5.268775 13.581130 3.844541 21 C 6.053264 2.198844 1.324484 12.267781 3.603117 22 C 2.315310 6.470471 7.946297 7.773995 4.817525 23 C 7.397738 5.394257 5.494393 14.500670 4.332673 24 C 2.454175 6.696694 8.597049 5.395592 5.553161 25 C 6.390445 1.323730 1.353475 11.712720 4.126231 26 C 3.743392 7.879564 9.670058 4.833530 6.842489 27 C 2.832163 6.497475 8.575798 4.833707 5.614223 28 C 4.878568 8.737249 10.593375 3.511596 7.942231 29 C 4.217242 7.508971 9.600827 3.511162 6.907456 30 C 5.073254 8.576073 10.566222 2.592083 7.975632 31 C 6.467984 9.707106 11.701488 1.163363 9.293293 32 H 3.329622 4.968045 6.100927 10.940747 2.143436 33 H 2.961762 2.732120 4.162341 9.457917 2.160625 34 H 4.068472 3.303727 3.920863 11.118815 2.194554 35 H 2.800633 5.291007 7.172286 9.326209 2.832553 36 H 4.065519 5.512415 6.982003 11.072958 2.768574 37 H 3.259159 6.386923 7.985070 10.147160 3.502103 38 H 3.786796 1.916997 4.048083 9.721878 1.934606 39 H 5.277881 3.547963 4.949694 11.527934 2.710181 40 H 7.583947 6.084479 5.811077 15.065654 4.730275 41 H 7.580269 5.311069 5.850669 13.991756 4.713938 42 H 6.408809 3.228130 2.153014 12.878881 4.012697 43 H 3.359283 7.329069 8.687820 7.744944 5.836456 44 H 7.091065 2.103311 2.150324 11.867235 4.960311 45 H 4.106011 8.293459 9.928744 5.634844 7.134354 46 H 2.453162 5.751604 7.911840 5.652473 4.832326 47 H 5.844530 9.687996 11.468656 3.494833 8.921364 48 H 4.846643 7.644112 9.794687 3.494084 7.233711 11 12 13 14 15 11 C 0.000000 12 C 2.546202 0.000000 13 C 2.526516 2.529956 0.000000 14 C 1.531115 3.905752 3.070822 0.000000 15 C 1.505864 2.909920 3.875668 2.487915 0.000000 16 C 3.156623 3.105849 1.395936 3.814910 4.489609 17 C 3.574399 3.637816 1.396990 3.635202 4.922467 18 C 3.675733 4.454366 5.913435 4.280276 2.220706 19 C 4.437836 4.407998 2.451878 4.834687 5.828224 20 C 4.748583 4.804383 2.442661 4.687990 6.175300 21 C 4.907608 2.534251 3.627359 6.125066 5.438822 22 C 3.914350 4.587988 6.197840 4.756333 2.438859 23 C 5.073218 5.089160 2.797884 5.178666 6.531371 24 C 4.941931 5.575903 7.050798 5.334630 3.584540 25 C 5.643064 3.478816 4.238656 6.572597 6.145602 26 C 6.171057 6.717339 8.347039 6.605778 4.730361 27 C 5.225003 5.823829 7.065267 5.387156 4.123929 28 C 7.363628 7.845093 9.451580 7.683129 5.978446 29 C 6.587608 7.092195 8.336040 6.659293 5.509499 30 C 7.547994 8.014037 9.452228 7.711507 6.309507 31 C 8.922578 9.335921 10.751575 9.018106 7.720048 32 H 1.094245 2.815841 2.633932 2.149639 2.107629 33 H 2.795267 1.092960 3.466573 4.148716 2.576464 34 H 2.768335 1.089873 2.828851 4.237172 3.132821 35 H 2.167173 4.189181 3.542296 1.090967 2.748032 36 H 2.172274 4.240255 2.697284 1.093022 3.442981 37 H 2.164247 4.702886 4.012327 1.093147 2.718407 38 H 3.222545 2.409400 2.734976 3.786596 3.749999 39 H 3.766754 3.869805 2.130969 3.654322 4.951721 40 H 5.146624 5.093418 3.427673 5.607796 6.466960 41 H 5.633305 5.710795 3.427633 5.397448 7.033677 42 H 5.100706 2.874303 3.934014 6.403836 5.627022 43 H 4.948482 5.465344 7.199309 5.796758 3.498838 44 H 6.489596 4.461825 5.037533 7.287199 6.980502 45 H 6.356252 6.895762 8.614838 6.908373 4.860053 46 H 4.574293 5.221275 6.219312 4.633001 3.717678 47 H 8.302193 8.748772 10.435672 8.655660 6.874549 48 H 7.051557 7.521644 8.584800 6.991769 6.140425 16 17 18 19 20 16 C 0.000000 17 C 2.371903 0.000000 18 C 6.645899 6.825025 0.000000 19 C 1.385409 2.783686 8.005157 0.000000 20 C 2.759362 1.391822 8.159708 2.425585 0.000000 21 C 3.776651 4.299673 6.827567 4.537378 4.987611 22 C 6.662443 7.301764 1.373781 8.015185 8.567605 23 C 2.368724 2.386268 8.653820 1.387050 1.386258 24 C 7.921321 7.806443 1.470098 9.272501 9.174897 25 C 4.913915 4.339903 7.246449 5.587388 5.075373 26 C 9.134945 9.165777 2.510813 10.500185 10.530729 27 C 8.122107 7.588251 2.482238 9.423841 8.959721 28 C 10.331479 10.161214 3.780268 11.689236 11.539098 29 C 9.443925 8.757647 3.762267 10.728496 10.118623 30 C 10.475878 9.984188 4.273409 11.798867 11.357978 31 C 11.821521 11.202101 5.702109 13.130056 12.566152 32 H 2.736165 3.858076 4.307736 3.967986 4.825166 33 H 4.140064 4.491901 3.628602 5.472053 5.748697 34 H 2.893702 4.121688 4.796139 4.169815 5.116308 35 H 4.550120 3.845967 4.097740 5.568536 4.994206 36 H 3.348448 3.010787 5.347319 4.130401 3.849843 37 H 4.528417 4.637519 4.296109 5.490590 5.580720 38 H 4.024945 2.902412 4.934741 5.080231 4.223435 39 H 3.352718 1.084103 6.619248 3.867728 2.148325 40 H 2.152978 3.867043 8.655175 1.083415 3.411827 41 H 3.843403 2.165760 8.928804 3.401564 1.084118 42 H 3.705671 4.790939 7.105038 4.393691 5.357205 43 H 7.580884 8.340969 2.220309 8.922839 9.593532 44 H 5.801545 4.891885 7.947925 6.372209 5.534421 45 H 9.258212 9.557237 2.744443 10.625854 10.896330 46 H 7.359634 6.628423 2.670311 8.616559 7.988495 47 H 11.262743 11.191332 4.655576 12.629227 12.567907 48 H 9.783092 8.839556 4.629725 11.013046 10.167413 21 22 23 24 25 21 C 0.000000 22 C 6.882963 0.000000 23 C 5.069182 8.854637 0.000000 24 C 7.817169 2.538414 9.808775 0.000000 25 C 2.090897 7.664894 5.633636 7.934941 0.000000 26 C 8.875750 3.027507 11.111398 1.403590 9.067957 27 C 7.962512 3.775635 9.768914 1.402997 7.723212 28 C 9.909277 4.410627 12.216822 2.425804 9.887699 29 C 9.097312 4.957812 11.004131 2.426487 8.665535 30 C 10.014495 5.218396 12.173840 2.803509 9.708964 31 C 11.238588 6.623413 13.444595 4.232229 10.782684 32 H 4.948778 4.211886 4.842774 5.688366 6.038121 33 H 3.201433 3.827067 6.131876 4.654849 3.871155 34 H 2.647887 4.616798 5.108075 6.058798 4.138327 35 H 6.405284 4.869887 5.727250 4.902265 6.523090 36 H 6.149061 5.780324 4.316712 6.399272 6.580834 37 H 7.006840 4.631075 5.933555 5.357705 7.591030 38 H 3.673375 5.670823 5.127270 5.626053 3.136109 39 H 4.678274 7.286780 3.372983 7.431560 4.272565 40 H 5.053213 8.514448 2.162699 9.986339 6.339575 41 H 5.768522 9.440358 2.145496 9.847825 5.537324 42 H 1.081162 6.954193 5.161621 8.210078 3.150469 43 H 7.619388 1.080669 9.825793 2.948134 8.470570 44 H 3.136640 8.481505 6.226415 8.494798 1.081500 45 H 9.041931 2.731481 11.355048 2.165065 9.461611 46 H 7.344730 4.040740 8.863679 2.147248 6.996693 47 H 10.770044 5.070406 13.207245 3.408763 10.809578 48 H 9.412000 5.899352 11.156837 3.409729 8.751486 26 27 28 29 30 26 C 0.000000 27 C 2.414727 0.000000 28 C 1.385048 2.789122 0.000000 29 C 2.789993 1.385954 2.427612 0.000000 30 C 2.412518 2.411918 1.403138 1.402069 0.000000 31 C 3.718351 3.718658 2.452961 2.452885 1.428720 32 H 6.807009 6.144430 8.075856 7.523714 8.394668 33 H 5.743047 4.956622 6.843905 6.196564 7.044310 34 H 7.092709 6.511417 8.311060 7.819479 8.637467 35 H 6.234419 4.700391 7.177249 5.886928 7.033148 36 H 7.688022 6.375953 8.749798 7.616898 8.723904 37 H 6.508369 5.562186 7.609004 6.813326 7.747042 38 H 6.956066 5.275101 7.810970 6.352723 7.552872 39 H 8.820589 7.033963 9.708207 8.110926 9.397300 40 H 11.154982 10.246332 12.392947 11.578380 12.592574 41 H 11.228842 9.502415 12.164496 10.583537 11.875806 42 H 9.199799 8.517192 10.313639 9.707786 10.549922 43 H 2.921009 4.320812 4.256111 5.321187 5.298942 44 H 9.626994 8.131804 10.334435 8.951627 10.028743 45 H 1.084906 3.404572 2.130660 3.874789 3.389021 46 H 3.393613 1.084163 3.873218 2.147119 3.398035 47 H 2.146777 3.873845 1.084732 3.410330 2.159660 48 H 3.874834 2.148345 3.410445 1.084848 2.158530 31 32 33 34 35 31 C 0.000000 32 H 9.795145 0.000000 33 H 8.361573 3.252445 0.000000 34 H 9.998300 2.607700 1.778903 0.000000 35 H 8.275470 3.059315 4.263744 4.748560 0.000000 36 H 10.004037 2.496604 4.716279 4.528153 1.776109 37 H 9.057010 2.474449 4.853469 4.878435 1.774158 38 H 8.720146 4.034554 2.598740 3.460254 3.490460 39 H 10.546453 4.318909 4.529154 4.580467 3.545983 40 H 13.950517 4.492146 6.149938 4.651364 6.437419 41 H 13.021124 5.805208 6.601489 6.115601 5.556449 42 H 11.820197 4.912904 3.585281 2.548381 6.841028 43 H 6.633263 5.144505 4.666650 5.397713 5.926610 44 H 11.004917 6.969288 4.765574 5.190513 7.117613 45 H 4.581629 6.837119 5.940321 7.109586 6.697177 46 H 4.597081 5.579935 4.473221 6.006937 3.846674 47 H 2.675997 8.952233 7.729636 9.149167 8.195414 48 H 2.675929 8.054022 6.689971 8.344167 6.105304 36 37 38 39 40 36 H 0.000000 37 H 1.772270 0.000000 38 H 3.991105 4.821096 0.000000 39 H 3.172474 4.712741 2.414198 0.000000 40 H 4.931322 6.133021 6.058837 4.951051 0.000000 41 H 4.522421 6.289515 4.771271 2.498666 4.300511 42 H 6.414260 7.184108 4.504786 5.346429 4.691044 43 H 6.815549 5.591919 6.665232 8.347309 9.354054 44 H 7.265431 8.336730 3.660637 4.658357 7.159641 45 H 7.995201 6.717039 7.479001 9.324064 11.191575 46 H 5.549509 4.955502 4.367338 6.017459 9.491811 47 H 9.733632 8.520444 8.840092 10.765099 13.294816 48 H 7.865509 7.229170 6.441712 8.086678 11.920978 41 42 43 44 45 41 H 0.000000 42 H 6.227956 0.000000 43 H 10.485456 7.618265 0.000000 44 H 5.807261 4.167622 9.289193 0.000000 45 H 11.665987 9.243368 2.260274 10.103737 0.000000 46 H 8.484478 7.964311 4.792597 7.379857 4.297734 47 H 13.215110 11.126783 4.704856 11.263707 2.452924 48 H 10.528090 10.112158 6.342654 8.917644 4.959605 46 47 48 46 H 0.000000 47 H 4.957947 0.000000 48 H 2.479592 4.306280 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740779 0.0624891 0.0594950 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.0812554113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000284 -0.000554 0.000663 Rot= 1.000000 0.000025 -0.000016 0.000019 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2459 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3463 3158. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20935110 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016913 0.000015169 0.000044908 2 9 -0.000034686 0.000011462 0.000031397 3 9 0.000057432 0.000010817 0.000011313 4 8 0.000064285 -0.000053453 0.000025831 5 7 -0.000111624 -0.000101279 -0.000160551 6 7 -0.000079844 0.000032310 -0.000004698 7 7 0.000062668 0.000079420 0.000034455 8 7 0.000019812 -0.000034191 0.000052752 9 7 0.000066521 0.000021511 0.000011663 10 6 0.000001734 0.000117344 -0.000067492 11 6 0.000022132 -0.000126062 0.000069218 12 6 0.000052844 0.000040864 0.000070080 13 6 -0.000016053 -0.000043560 0.000019958 14 6 -0.000004067 -0.000042592 -0.000051374 15 6 -0.000021485 -0.000015556 -0.000039871 16 6 -0.000082558 -0.000008014 -0.000037790 17 6 -0.000065902 0.000013772 -0.000063385 18 6 0.000018426 -0.000034176 0.000064392 19 6 0.000095478 -0.000000620 0.000090535 20 6 0.000043788 0.000017649 -0.000000341 21 6 -0.000001224 0.000091315 0.000172394 22 6 0.000019703 -0.000006021 -0.000038750 23 6 -0.000096144 -0.000003723 -0.000053993 24 6 0.000027133 -0.000018163 0.000064907 25 6 -0.000011752 -0.000038014 -0.000055829 26 6 0.000051112 -0.000004689 0.000068407 27 6 0.000054790 0.000057622 -0.000191505 28 6 0.000006051 -0.000039628 0.000106167 29 6 -0.000067784 0.000006139 -0.000054332 30 6 0.000032446 0.000022819 -0.000020363 31 6 -0.000156442 -0.000040087 -0.000022385 32 1 0.000060381 0.000038825 -0.000041571 33 1 -0.000007717 0.000014052 0.000031303 34 1 -0.000012942 0.000010096 -0.000040571 35 1 0.000002295 -0.000005452 -0.000012674 36 1 0.000023433 0.000004174 0.000006280 37 1 -0.000018598 0.000016717 -0.000002777 38 1 -0.000029450 0.000025440 0.000007881 39 1 -0.000008972 0.000003747 0.000006621 40 1 -0.000018540 -0.000007320 0.000006351 41 1 -0.000015834 0.000004476 -0.000021310 42 1 0.000003384 -0.000020986 -0.000015811 43 1 0.000022519 -0.000016935 0.000005101 44 1 0.000009038 -0.000014945 -0.000001428 45 1 0.000008670 0.000013678 -0.000009066 46 1 0.000040136 0.000007678 0.000008470 47 1 -0.000004530 -0.000010590 0.000022893 48 1 -0.000016978 0.000008960 -0.000025411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191505 RMS 0.000050993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173303 RMS 0.000032805 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= -2.82D-06 DEPred=-2.73D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 4.2426D-01 6.2156D-02 Trust test= 1.03D+00 RLast= 2.07D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00315 0.00370 0.00400 0.00676 0.00741 Eigenvalues --- 0.00958 0.01141 0.01272 0.01484 0.01641 Eigenvalues --- 0.01689 0.01694 0.01710 0.01784 0.01892 Eigenvalues --- 0.01984 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02158 0.02171 0.02172 0.02174 0.02181 Eigenvalues --- 0.02203 0.02209 0.02226 0.02234 0.02261 Eigenvalues --- 0.02262 0.02273 0.02385 0.02497 0.02511 Eigenvalues --- 0.02557 0.02894 0.03444 0.03859 0.04809 Eigenvalues --- 0.04922 0.05136 0.05509 0.05599 0.05679 Eigenvalues --- 0.05821 0.06642 0.07602 0.09341 0.12809 Eigenvalues --- 0.14702 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16019 0.16085 0.16169 0.16896 Eigenvalues --- 0.17146 0.18460 0.18857 0.21948 0.22324 Eigenvalues --- 0.22623 0.23143 0.23330 0.23626 0.24087 Eigenvalues --- 0.24176 0.24549 0.24699 0.24946 0.24990 Eigenvalues --- 0.24999 0.25000 0.25074 0.25131 0.25598 Eigenvalues --- 0.26900 0.27362 0.28942 0.29137 0.29968 Eigenvalues --- 0.31230 0.31539 0.32736 0.33072 0.34428 Eigenvalues --- 0.34447 0.34510 0.34620 0.34778 0.34968 Eigenvalues --- 0.35321 0.35395 0.35402 0.35473 0.35486 Eigenvalues --- 0.35543 0.35613 0.35797 0.35853 0.35993 Eigenvalues --- 0.36037 0.39479 0.41133 0.41584 0.42289 Eigenvalues --- 0.42850 0.42957 0.44887 0.45401 0.46113 Eigenvalues --- 0.46502 0.46660 0.47358 0.47483 0.47627 Eigenvalues --- 0.47796 0.48027 0.48509 0.50102 0.51985 Eigenvalues --- 0.52684 0.53260 0.55471 0.56733 0.59956 Eigenvalues --- 0.62110 0.64802 1.26035 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.42838562D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53246 -0.09290 -0.19060 -0.11816 -0.03514 RFO-DIIS coefs: -0.03992 -0.05573 Iteration 1 RMS(Cart)= 0.00426720 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30673 0.00005 -0.00086 0.00058 -0.00028 3.30645 R2 3.23550 0.00001 -0.00010 0.00017 0.00007 3.23557 R3 2.55512 0.00002 -0.00033 0.00025 -0.00008 2.55504 R4 2.53434 -0.00006 0.00043 -0.00039 0.00004 2.53438 R5 2.65703 -0.00002 0.00046 -0.00031 0.00015 2.65717 R6 1.84686 0.00003 0.00014 -0.00004 0.00011 1.84697 R7 2.55397 0.00001 0.00005 0.00001 0.00006 2.55403 R8 2.73975 -0.00001 0.00049 -0.00036 0.00012 2.73987 R9 2.53598 0.00006 -0.00033 0.00029 -0.00004 2.53594 R10 2.45487 0.00000 0.00027 -0.00020 0.00007 2.45494 R11 2.60290 0.00008 -0.00021 0.00022 0.00000 2.60290 R12 2.50149 -0.00003 0.00001 -0.00006 -0.00005 2.50143 R13 2.50291 -0.00003 0.00025 -0.00025 0.00000 2.50291 R14 2.55770 0.00006 -0.00018 0.00017 -0.00001 2.55769 R15 2.19844 0.00006 -0.00005 0.00003 -0.00001 2.19843 R16 2.95143 0.00014 -0.00065 0.00090 0.00025 2.95167 R17 2.92385 0.00006 -0.00019 0.00019 -0.00000 2.92384 R18 2.90053 0.00014 -0.00043 0.00069 0.00025 2.90079 R19 2.89339 0.00006 -0.00020 0.00034 0.00014 2.89353 R20 2.84567 0.00002 0.00005 0.00005 0.00010 2.84578 R21 2.06782 -0.00008 0.00014 -0.00022 -0.00008 2.06774 R22 2.06539 -0.00000 0.00001 0.00001 0.00003 2.06542 R23 2.05956 -0.00003 0.00015 -0.00018 -0.00002 2.05954 R24 2.63794 0.00007 0.00013 0.00008 0.00022 2.63815 R25 2.63993 0.00009 -0.00035 0.00031 -0.00004 2.63989 R26 2.06163 0.00001 -0.00005 0.00002 -0.00003 2.06160 R27 2.06551 -0.00003 0.00009 -0.00013 -0.00003 2.06548 R28 2.06575 -0.00002 0.00005 -0.00008 -0.00003 2.06572 R29 2.61804 -0.00006 0.00011 -0.00019 -0.00008 2.61796 R30 2.63016 -0.00002 0.00021 -0.00013 0.00008 2.63024 R31 2.04866 -0.00001 0.00001 -0.00002 -0.00000 2.04865 R32 2.59607 -0.00003 0.00015 -0.00014 0.00000 2.59607 R33 2.77808 0.00005 -0.00007 0.00020 0.00013 2.77821 R34 2.62115 0.00006 -0.00014 0.00022 0.00008 2.62123 R35 2.04736 0.00002 -0.00004 0.00007 0.00003 2.04738 R36 2.61965 0.00002 -0.00020 0.00011 -0.00009 2.61956 R37 2.04869 0.00003 -0.00009 0.00011 0.00003 2.04871 R38 2.04310 -0.00001 0.00005 -0.00003 0.00002 2.04312 R39 2.04217 0.00002 -0.00006 0.00008 0.00002 2.04219 R40 2.65240 0.00005 -0.00002 0.00007 0.00005 2.65245 R41 2.65128 0.00017 -0.00035 0.00054 0.00019 2.65147 R42 2.04374 -0.00001 0.00003 -0.00002 0.00001 2.04375 R43 2.61736 -0.00006 0.00005 -0.00017 -0.00013 2.61724 R44 2.05017 -0.00001 0.00004 -0.00001 0.00002 2.05020 R45 2.61907 -0.00008 0.00020 -0.00028 -0.00008 2.61900 R46 2.04877 -0.00004 0.00008 -0.00014 -0.00006 2.04871 R47 2.65155 0.00012 -0.00018 0.00034 0.00015 2.65170 R48 2.04985 0.00001 -0.00002 0.00005 0.00003 2.04988 R49 2.64953 0.00005 -0.00012 0.00013 0.00001 2.64953 R50 2.05007 0.00002 -0.00006 0.00011 0.00006 2.05012 R51 2.69989 -0.00008 0.00017 -0.00023 -0.00006 2.69983 A1 1.56322 0.00002 0.00016 -0.00002 0.00014 1.56336 A2 1.87020 -0.00004 -0.00047 -0.00009 -0.00056 1.86964 A3 2.09743 0.00003 0.00040 -0.00017 0.00022 2.09765 A4 1.91014 0.00004 -0.00014 0.00030 0.00017 1.91030 A5 2.27508 -0.00007 -0.00021 -0.00009 -0.00030 2.27478 A6 1.95663 0.00001 -0.00018 0.00023 0.00005 1.95668 A7 1.79363 -0.00002 0.00015 -0.00017 -0.00002 1.79361 A8 1.79173 0.00002 -0.00005 0.00029 0.00025 1.79198 A9 1.87373 -0.00003 -0.00031 0.00011 -0.00019 1.87353 A10 1.90482 0.00002 -0.00022 -0.00019 -0.00041 1.90441 A11 1.93126 0.00001 0.00017 -0.00001 0.00017 1.93143 A12 1.91919 -0.00001 0.00055 -0.00038 0.00018 1.91936 A13 1.90840 0.00003 -0.00004 0.00020 0.00016 1.90856 A14 1.92577 -0.00002 -0.00015 0.00024 0.00009 1.92587 A15 1.94238 0.00001 -0.00018 0.00027 0.00009 1.94247 A16 1.97236 0.00000 0.00015 -0.00013 0.00002 1.97238 A17 1.85477 -0.00001 0.00036 -0.00031 0.00006 1.85483 A18 1.92001 -0.00000 0.00027 -0.00007 0.00019 1.92020 A19 1.89873 0.00000 -0.00041 0.00035 -0.00006 1.89867 A20 1.87181 -0.00000 -0.00021 -0.00012 -0.00033 1.87148 A21 1.94708 0.00006 0.00014 -0.00006 0.00008 1.94715 A22 1.89175 -0.00002 0.00010 -0.00003 0.00007 1.89182 A23 1.87746 -0.00004 -0.00020 -0.00008 -0.00028 1.87718 A24 1.89576 0.00000 0.00009 0.00004 0.00014 1.89589 A25 1.94549 -0.00002 -0.00000 -0.00001 -0.00002 1.94547 A26 1.90529 0.00001 -0.00013 0.00015 0.00001 1.90531 A27 2.14805 0.00005 -0.00062 0.00049 -0.00013 2.14792 A28 2.10598 -0.00001 0.00037 -0.00025 0.00012 2.10610 A29 2.02914 -0.00004 0.00025 -0.00024 0.00001 2.02915 A30 1.92608 0.00002 0.00017 -0.00009 0.00008 1.92616 A31 1.93101 -0.00000 -0.00009 0.00007 -0.00002 1.93099 A32 1.91979 -0.00001 0.00005 -0.00007 -0.00002 1.91978 A33 1.89940 -0.00001 -0.00010 0.00008 -0.00003 1.89937 A34 1.89617 0.00000 -0.00005 0.00007 0.00002 1.89620 A35 1.89060 -0.00000 0.00002 -0.00006 -0.00004 1.89056 A36 1.98177 -0.00003 0.00014 -0.00021 -0.00007 1.98171 A37 2.10829 0.00004 -0.00016 0.00027 0.00010 2.10839 A38 2.19273 -0.00001 0.00004 -0.00007 -0.00003 2.19270 A39 2.08296 0.00004 -0.00010 0.00021 0.00010 2.08306 A40 2.04199 -0.00006 0.00034 -0.00037 -0.00003 2.04196 A41 2.15824 0.00002 -0.00023 0.00016 -0.00007 2.15816 A42 2.13450 0.00002 -0.00008 0.00011 0.00003 2.13454 A43 2.05656 -0.00001 0.00041 -0.00035 0.00006 2.05662 A44 2.09209 -0.00001 -0.00033 0.00023 -0.00010 2.09199 A45 2.00037 -0.00000 0.00006 -0.00005 0.00001 2.00038 A46 2.07728 0.00007 -0.00010 0.00025 0.00016 2.07743 A47 2.20553 -0.00007 0.00004 -0.00020 -0.00017 2.20536 A48 2.04870 0.00001 -0.00005 0.00007 0.00002 2.04872 A49 2.11032 0.00001 -0.00007 0.00011 0.00004 2.11036 A50 2.12417 -0.00001 0.00012 -0.00018 -0.00006 2.12411 A51 2.06648 -0.00000 -0.00012 0.00006 -0.00006 2.06642 A52 2.12106 0.00001 -0.00017 0.00016 -0.00000 2.12106 A53 2.09565 -0.00000 0.00028 -0.00022 0.00006 2.09571 A54 1.92725 -0.00004 0.00012 -0.00038 -0.00026 1.92699 A55 2.14426 0.00001 0.00013 0.00003 0.00016 2.14441 A56 2.21165 0.00004 -0.00025 0.00036 0.00011 2.21176 A57 1.92275 0.00000 -0.00018 0.00005 -0.00013 1.92262 A58 2.10631 0.00001 -0.00006 0.00015 0.00008 2.10639 A59 2.25411 -0.00001 0.00025 -0.00020 0.00005 2.25416 A60 2.06898 0.00000 -0.00018 0.00011 -0.00008 2.06890 A61 2.08491 -0.00000 -0.00005 0.00005 0.00001 2.08492 A62 2.12929 -0.00000 0.00023 -0.00016 0.00007 2.12936 A63 2.12532 -0.00009 0.00027 -0.00043 -0.00015 2.12516 A64 2.08584 0.00005 -0.00005 0.00017 0.00012 2.08596 A65 2.07202 0.00003 -0.00022 0.00025 0.00003 2.07206 A66 2.00199 0.00001 -0.00009 -0.00005 -0.00014 2.00186 A67 2.12303 -0.00002 0.00009 -0.00012 -0.00003 2.12299 A68 2.15816 0.00002 0.00000 0.00017 0.00017 2.15832 A69 2.10993 -0.00003 0.00012 -0.00016 -0.00004 2.10988 A70 2.10110 0.00002 0.00002 0.00009 0.00011 2.10121 A71 2.07213 0.00000 -0.00014 0.00008 -0.00006 2.07207 A72 2.11053 -0.00000 0.00011 -0.00010 0.00001 2.11053 A73 2.07394 0.00002 0.00009 -0.00001 0.00008 2.07401 A74 2.09872 -0.00001 -0.00020 0.00012 -0.00008 2.09864 A75 2.09133 -0.00003 0.00012 -0.00012 0.00000 2.09133 A76 2.09872 -0.00001 -0.00003 -0.00005 -0.00008 2.09864 A77 2.09313 0.00004 -0.00010 0.00017 0.00008 2.09321 A78 2.09068 -0.00005 0.00013 -0.00020 -0.00007 2.09061 A79 2.09981 0.00001 -0.00009 0.00004 -0.00005 2.09976 A80 2.09270 0.00004 -0.00004 0.00016 0.00011 2.09281 A81 2.09188 0.00007 -0.00026 0.00033 0.00007 2.09195 A82 2.09506 -0.00002 0.00019 -0.00015 0.00004 2.09509 A83 2.09625 -0.00005 0.00007 -0.00018 -0.00011 2.09614 A84 3.14245 -0.00008 0.00053 -0.00471 -0.00418 3.13826 A85 3.14154 -0.00002 0.00018 -0.00113 -0.00095 3.14059 D1 0.00698 -0.00002 0.00016 -0.00070 -0.00054 0.00644 D2 3.12005 -0.00002 0.00070 -0.00111 -0.00041 3.11964 D3 -0.00449 0.00001 0.00001 0.00043 0.00044 -0.00405 D4 3.13137 0.00001 0.00012 0.00067 0.00079 3.13216 D5 -2.80071 0.00001 -0.00447 0.00079 -0.00368 -2.80439 D6 -0.72119 -0.00001 -0.00411 0.00031 -0.00381 -0.72500 D7 1.40111 -0.00002 -0.00434 0.00048 -0.00385 1.39726 D8 3.11000 -0.00001 0.00125 0.00028 0.00153 3.11153 D9 0.00008 -0.00004 -0.00003 -0.00117 -0.00120 -0.00112 D10 -0.98517 -0.00002 0.00438 -0.00088 0.00350 -0.98167 D11 1.10129 0.00001 0.00465 -0.00089 0.00376 1.10505 D12 -3.12389 -0.00001 0.00443 -0.00077 0.00366 -3.12023 D13 2.11723 0.00003 0.00597 0.00092 0.00689 2.12412 D14 -2.07950 0.00006 0.00623 0.00092 0.00715 -2.07235 D15 -0.02150 0.00004 0.00602 0.00103 0.00705 -0.01445 D16 -0.00509 0.00003 0.00016 0.00079 0.00096 -0.00414 D17 -3.13840 0.00001 -0.00011 0.00041 0.00029 -3.13811 D18 -3.11075 -0.00001 -0.00130 -0.00085 -0.00215 -3.11291 D19 0.03913 -0.00003 -0.00158 -0.00124 -0.00282 0.03631 D20 -0.00736 0.00002 -0.00029 0.00076 0.00047 -0.00689 D21 -3.11881 0.00002 -0.00085 0.00118 0.00033 -3.11848 D22 0.00385 -0.00001 0.00029 -0.00042 -0.00012 0.00373 D23 -3.13352 -0.00001 -0.00009 -0.00042 -0.00051 -3.13403 D24 0.00501 0.00004 -0.00012 0.00121 0.00109 0.00610 D25 -3.14107 0.00002 0.00006 0.00046 0.00052 -3.14055 D26 0.00756 -0.00001 -0.00022 -0.00005 -0.00026 0.00730 D27 3.14047 0.00001 0.00008 0.00035 0.00043 3.14090 D28 -0.00796 -0.00002 0.00021 -0.00076 -0.00055 -0.00851 D29 3.13822 0.00000 0.00003 0.00001 0.00004 3.13826 D30 -0.92262 -0.00001 -0.00018 0.00007 -0.00012 -0.92274 D31 1.24791 -0.00001 0.00014 0.00009 0.00023 1.24814 D32 -2.98706 -0.00002 0.00019 -0.00032 -0.00013 -2.98718 D33 -2.99289 -0.00001 -0.00004 0.00043 0.00039 -2.99250 D34 -0.82235 -0.00001 0.00028 0.00045 0.00073 -0.82162 D35 1.22586 -0.00001 0.00033 0.00004 0.00038 1.22624 D36 1.17335 -0.00000 -0.00018 0.00024 0.00006 1.17341 D37 -2.93931 0.00000 0.00014 0.00026 0.00041 -2.93890 D38 -0.89109 -0.00000 0.00020 -0.00015 0.00005 -0.89104 D39 1.15626 0.00003 0.00000 0.00037 0.00037 1.15663 D40 -0.92783 0.00001 -0.00027 0.00042 0.00015 -0.92768 D41 -3.02771 0.00001 -0.00016 0.00021 0.00005 -3.02766 D42 -3.07589 0.00000 -0.00018 0.00017 -0.00001 -3.07589 D43 1.12321 -0.00002 -0.00045 0.00023 -0.00022 1.12299 D44 -0.97667 -0.00002 -0.00034 0.00002 -0.00032 -0.97699 D45 -0.96937 0.00002 0.00003 0.00034 0.00037 -0.96900 D46 -3.05346 0.00001 -0.00024 0.00039 0.00015 -3.05331 D47 1.12985 0.00000 -0.00014 0.00019 0.00005 1.12990 D48 -3.10040 0.00001 -0.00128 0.00106 -0.00022 -3.10062 D49 0.04682 -0.00000 -0.00079 0.00024 -0.00055 0.04627 D50 1.12247 0.00002 -0.00098 0.00080 -0.00018 1.12229 D51 -2.01350 0.00001 -0.00049 -0.00002 -0.00051 -2.01400 D52 -0.99049 0.00003 -0.00155 0.00098 -0.00056 -0.99105 D53 2.15673 0.00001 -0.00105 0.00017 -0.00089 2.15584 D54 1.12651 0.00000 -0.00002 0.00075 0.00073 1.12724 D55 -0.97665 0.00000 0.00006 0.00067 0.00072 -0.97593 D56 -3.06477 0.00001 0.00006 0.00074 0.00079 -3.06397 D57 -1.07327 -0.00000 -0.00028 0.00077 0.00049 -1.07278 D58 3.10675 -0.00001 -0.00020 0.00069 0.00049 3.10724 D59 1.01863 0.00000 -0.00020 0.00076 0.00056 1.01919 D60 -3.11889 0.00000 0.00006 0.00075 0.00081 -3.11808 D61 1.06113 -0.00000 0.00014 0.00066 0.00081 1.06194 D62 -1.02698 0.00001 0.00014 0.00074 0.00088 -1.02611 D63 1.93389 -0.00001 -0.00220 -0.00006 -0.00227 1.93163 D64 -1.23987 -0.00001 -0.00160 -0.00053 -0.00212 -1.24199 D65 -2.16659 0.00000 -0.00213 0.00015 -0.00198 -2.16857 D66 0.94284 0.00000 -0.00152 -0.00032 -0.00184 0.94100 D67 -0.10428 -0.00000 -0.00260 0.00046 -0.00214 -0.10642 D68 3.00515 -0.00000 -0.00199 -0.00000 -0.00200 3.00315 D69 -0.00078 0.00001 -0.00025 0.00005 -0.00020 -0.00098 D70 -3.14128 -0.00001 -0.00002 -0.00024 -0.00026 -3.14154 D71 3.13542 0.00002 -0.00072 0.00083 0.00011 3.13553 D72 -0.00509 0.00001 -0.00049 0.00054 0.00005 -0.00503 D73 3.14072 0.00000 -0.00000 0.00019 0.00019 3.14091 D74 0.00754 0.00001 0.00019 -0.00000 0.00019 0.00773 D75 0.00438 -0.00001 0.00046 -0.00058 -0.00012 0.00427 D76 -3.12880 -0.00001 0.00066 -0.00077 -0.00011 -3.12891 D77 -3.13835 -0.00002 0.00041 -0.00044 -0.00003 -3.13838 D78 0.00322 -0.00001 0.00024 -0.00031 -0.00007 0.00314 D79 0.00217 -0.00000 0.00019 -0.00016 0.00002 0.00220 D80 -3.13944 0.00000 0.00001 -0.00003 -0.00002 -3.13946 D81 -0.00090 0.00000 -0.00014 0.00024 0.00010 -0.00080 D82 -3.14104 0.00000 -0.00010 0.00012 0.00002 -3.14101 D83 3.13212 0.00000 -0.00033 0.00043 0.00010 3.13221 D84 -0.00802 0.00000 -0.00030 0.00031 0.00002 -0.00800 D85 0.00146 -0.00000 -0.00017 -0.00011 -0.00028 0.00118 D86 -3.13377 -0.00001 -0.00030 -0.00038 -0.00067 -3.13444 D87 3.13847 -0.00000 0.00025 -0.00012 0.00014 3.13861 D88 0.00324 -0.00001 0.00013 -0.00038 -0.00026 0.00299 D89 -3.03897 -0.00002 -0.00328 -0.00109 -0.00438 -3.04334 D90 0.10307 -0.00002 -0.00323 -0.00102 -0.00425 0.09881 D91 0.10739 -0.00002 -0.00372 -0.00109 -0.00481 0.10258 D92 -3.03376 -0.00002 -0.00367 -0.00102 -0.00469 -3.03845 D93 -3.14145 -0.00000 0.00007 0.00001 0.00008 -3.14137 D94 0.00169 -0.00000 0.00017 -0.00022 -0.00004 0.00165 D95 0.00017 -0.00000 0.00025 -0.00013 0.00012 0.00029 D96 -3.13989 -0.00001 0.00035 -0.00035 0.00000 -3.13988 D97 3.14086 -0.00000 -0.00010 -0.00005 -0.00014 3.14071 D98 -0.00229 0.00000 -0.00020 0.00018 -0.00002 -0.00231 D99 -0.00217 -0.00000 -0.00013 0.00007 -0.00006 -0.00223 D100 3.13787 0.00000 -0.00023 0.00029 0.00006 3.13793 D101 -3.13618 -0.00000 -0.00010 -0.00005 -0.00015 -3.13633 D102 0.01306 -0.00001 -0.00028 -0.00016 -0.00044 0.01261 D103 0.00497 -0.00000 -0.00014 -0.00012 -0.00027 0.00470 D104 -3.12898 -0.00001 -0.00033 -0.00023 -0.00056 -3.12954 D105 3.13729 0.00000 0.00005 0.00004 0.00010 3.13739 D106 -0.00227 0.00000 0.00007 -0.00000 0.00006 -0.00221 D107 -0.00387 0.00000 0.00010 0.00012 0.00021 -0.00366 D108 3.13975 0.00000 0.00011 0.00007 0.00018 3.13994 D109 -0.00269 0.00000 0.00010 0.00005 0.00015 -0.00254 D110 -3.14052 -0.00000 -0.00003 -0.00001 -0.00003 -3.14055 D111 3.13138 0.00001 0.00028 0.00016 0.00044 3.13182 D112 -0.00645 0.00000 0.00016 0.00010 0.00026 -0.00619 D113 0.00051 -0.00000 -0.00000 -0.00004 -0.00004 0.00047 D114 -3.13971 -0.00000 -0.00005 -0.00001 -0.00006 -3.13977 D115 3.14004 -0.00000 -0.00002 0.00001 -0.00001 3.14004 D116 -0.00018 0.00000 -0.00007 0.00004 -0.00003 -0.00020 D117 -0.00076 0.00000 0.00000 0.00003 0.00003 -0.00073 D118 -3.14084 -0.00000 -0.00004 -0.00005 -0.00009 -3.14093 D119 3.13708 0.00000 0.00012 0.00009 0.00021 3.13729 D120 -0.00300 0.00000 0.00008 0.00001 0.00009 -0.00291 D121 0.00184 -0.00000 -0.00005 -0.00003 -0.00008 0.00176 D122 -3.14126 0.00000 -0.00001 0.00004 0.00004 -3.14123 D123 -3.14111 -0.00000 0.00000 -0.00007 -0.00006 -3.14118 D124 -0.00104 0.00000 0.00004 0.00001 0.00005 -0.00098 Item Value Threshold Converged? Maximum Force 0.000173 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.023549 0.000006 NO RMS Displacement 0.004266 0.000004 NO Predicted change in Energy=-1.186399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751274 -1.706588 2.573221 2 9 0 -3.567554 -1.131524 1.739718 3 9 0 -7.011486 -1.118694 -1.427596 4 8 0 -0.872357 0.275047 -1.263541 5 7 0 -2.124020 2.044687 0.710695 6 7 0 1.548905 -1.020263 0.237044 7 7 0 -1.814720 2.736544 -0.408372 8 7 0 -3.476952 3.766398 0.713067 9 7 0 8.652378 0.955577 -1.662140 10 6 0 -1.560227 -0.214707 -0.139205 11 6 0 -0.887778 -1.564881 0.266451 12 6 0 -1.434324 0.806514 1.016295 13 6 0 -3.037716 -0.462602 -0.473710 14 6 0 -0.807036 -2.525421 -0.923248 15 6 0 0.477327 -1.382909 0.875687 16 6 0 -3.968221 -0.904687 0.468457 17 6 0 -3.519569 -0.256027 -1.768574 18 6 0 2.651370 -0.969417 1.061183 19 6 0 -5.303968 -1.132324 0.180012 20 6 0 -4.851825 -0.470884 -2.109475 21 6 0 -3.116120 2.670152 1.362917 22 6 0 2.404401 -1.310345 2.368873 23 6 0 -5.722901 -0.905898 -1.122775 24 6 0 3.946910 -0.565733 0.495498 25 6 0 -2.656593 3.757042 -0.363410 26 6 0 5.128272 -0.605505 1.252426 27 6 0 4.013457 -0.127006 -0.835581 28 6 0 6.338183 -0.215080 0.703010 29 6 0 5.218439 0.265067 -1.396880 30 6 0 6.390593 0.224229 -0.628637 31 6 0 7.636351 0.627274 -1.200290 32 1 0 -1.528907 -2.008195 1.034373 33 1 0 -0.375702 1.030418 1.170505 34 1 0 -1.855853 0.415286 1.942064 35 1 0 -0.153352 -2.118393 -1.696036 36 1 0 -1.798606 -2.692039 -1.351833 37 1 0 -0.406498 -3.489406 -0.598839 38 1 0 -1.069340 1.230203 -1.327865 39 1 0 -2.815949 0.075847 -2.523591 40 1 0 -5.988700 -1.473833 0.947041 41 1 0 -5.212262 -0.307057 -3.118726 42 1 0 -3.531038 2.302796 2.291261 43 1 0 3.087306 -1.344651 3.205732 44 1 0 -2.669306 4.516351 -1.133436 45 1 0 5.109869 -0.950776 2.280773 46 1 0 3.102343 -0.097042 -1.422362 47 1 0 7.244997 -0.250940 1.297220 48 1 0 5.258099 0.604211 -2.426623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435955 0.000000 3 F 8.752862 4.678965 0.000000 4 O 4.613437 4.273417 6.297486 0.000000 5 N 5.080195 3.637443 6.202144 2.931875 0.000000 6 N 2.562222 5.333719 8.721296 3.129232 4.807145 7 N 5.934278 4.759061 6.550423 2.770979 1.351534 8 N 7.161819 5.005183 6.398397 4.783349 2.189685 9 N 9.351623 12.855168 15.802349 9.557330 11.088158 10 C 3.863418 2.898320 5.673919 1.406115 2.478922 11 C 2.833330 3.088611 6.369355 2.393000 3.841176 12 C 3.676485 2.971532 6.386217 2.407471 1.449877 13 C 5.018738 2.372224 4.138986 2.420070 2.919615 14 C 3.914603 4.081029 6.381885 2.821824 5.028927 15 C 1.749696 4.143767 7.839467 3.024362 4.306117 16 C 5.229409 1.352070 3.591974 3.738445 3.486913 17 C 6.260624 3.616200 3.613024 2.746786 3.658909 18 C 2.537725 6.257931 9.979333 4.401100 5.657915 19 C 6.536297 2.334056 2.345252 4.868647 4.526267 20 C 7.406033 4.111214 2.355578 4.136205 4.660727 21 C 5.964682 3.846883 6.108698 4.203484 1.341963 22 C 1.712191 6.007667 10.154252 5.142474 5.874725 23 C 7.497762 3.590306 1.341137 4.994220 5.001951 24 C 3.978765 7.637759 11.139591 5.198698 6.611867 25 C 7.077331 5.399173 6.623472 4.014725 2.090334 26 C 4.702659 8.725339 12.442653 6.566050 7.740331 27 C 4.975626 8.069260 11.085274 4.920973 6.691475 28 C 6.077486 10.001912 13.548788 7.489955 8.758737 29 C 6.293226 9.433047 12.307997 6.092263 7.843508 30 C 6.766230 10.325302 13.492868 7.290824 8.809455 31 C 8.190884 11.715993 14.753277 8.516230 10.046181 32 H 2.767353 2.328550 6.075457 3.305248 4.109109 33 H 3.275499 3.896910 7.443281 2.596504 2.072868 34 H 3.420208 2.315920 6.347303 3.356015 2.059886 35 H 4.383433 4.943186 6.935809 2.536252 5.196837 36 H 4.783205 3.888711 5.445665 3.109556 5.176532 37 H 3.818487 4.584837 7.066327 3.850969 5.940618 38 H 5.211320 4.607482 6.390333 0.977375 2.435459 39 H 6.471449 4.494270 4.497851 2.324857 3.849117 40 H 6.937282 2.570498 2.609812 5.841423 5.231787 41 H 8.361860 5.195121 2.599207 4.755558 5.452742 42 H 5.873062 3.478517 6.135960 4.880263 2.131786 43 H 2.447062 6.817754 11.113252 6.186820 6.698562 44 H 8.010284 6.400028 7.120027 4.608103 3.131658 45 H 4.433298 8.696153 12.677044 7.060583 7.985430 46 H 4.907428 7.453618 10.165300 3.995236 6.037532 47 H 6.776100 10.857370 14.540458 8.527930 9.663974 48 H 7.116860 9.912785 12.430171 6.248487 8.149442 6 7 8 9 10 6 N 0.000000 7 N 5.083713 0.000000 8 N 6.956865 2.254161 0.000000 9 N 7.613814 10.691301 12.675289 0.000000 10 C 3.233758 2.974408 4.499934 10.391641 0.000000 11 C 2.496978 4.451614 5.943554 10.054190 1.561959 12 C 3.583853 2.428866 3.609043 10.437326 1.547231 13 C 4.674746 3.425568 4.414273 11.835619 1.535030 14 C 3.026919 5.382267 7.028014 10.106622 2.553707 15 C 1.299098 4.885917 6.494470 8.873586 2.558580 16 C 5.523187 4.320296 4.703213 12.933659 2.577549 17 C 5.504179 3.702990 4.726549 12.232563 2.548641 18 C 1.377396 5.986627 7.752771 6.865434 4.443880 19 C 6.854027 5.243013 5.255437 14.231389 3.867753 20 C 6.839395 4.733429 5.273668 13.586699 3.844764 21 C 6.053860 2.198980 1.324484 12.271441 3.605494 22 C 2.315322 6.472356 7.943887 7.773074 4.817588 23 C 7.398740 5.389956 5.499541 14.505332 4.332783 24 C 2.454348 6.702119 8.598164 5.395481 5.554694 25 C 6.392918 1.323702 1.353470 11.722957 4.126388 26 C 3.743647 7.882429 9.667178 4.832286 6.842908 27 C 2.832393 6.507694 8.582723 4.834746 5.617704 28 C 4.878793 8.741687 10.591938 3.509967 7.943187 29 C 4.217494 7.520018 9.608383 3.512706 6.911024 30 C 5.073470 8.584137 10.569559 2.592040 7.977954 31 C 6.468176 9.715910 11.705577 1.163357 9.295800 32 H 3.329365 4.967469 6.102789 10.941375 2.143563 33 H 2.963234 2.733952 4.160840 9.462331 2.160735 34 H 4.069431 3.303707 3.920249 11.122280 2.194531 35 H 2.800066 5.290428 7.175016 9.326914 2.833203 36 H 4.065120 5.509981 6.985132 11.073593 2.768477 37 H 3.258676 6.386065 7.987207 10.146513 3.502286 38 H 3.790613 1.915756 4.048986 9.731339 1.934335 39 H 5.279632 3.543433 4.953085 11.534233 2.710454 40 H 7.584544 6.081654 5.815810 15.068875 4.730401 41 H 7.581770 5.305922 5.855508 13.998004 4.714173 42 H 6.408459 3.228297 2.153080 12.879441 4.016102 43 H 3.359317 7.331286 8.684796 7.743207 5.836517 44 H 7.094055 2.103271 2.150418 11.880200 4.959987 45 H 4.106352 8.293237 9.921842 5.632949 7.133602 46 H 2.453392 5.764971 7.922963 5.654059 4.837344 47 H 5.844766 9.690851 11.464748 3.492021 8.921693 48 H 4.846870 7.657999 9.806029 3.497002 7.238265 11 12 13 14 15 11 C 0.000000 12 C 2.546468 0.000000 13 C 2.526874 2.530145 0.000000 14 C 1.531189 3.906036 3.071358 0.000000 15 C 1.505919 2.909941 3.875999 2.488190 0.000000 16 C 3.156865 3.106280 1.396051 3.815327 4.489703 17 C 3.575017 3.637683 1.396971 3.636284 4.923125 18 C 3.675832 4.455203 5.914258 4.280150 2.220776 19 C 4.438166 4.408244 2.451893 4.835318 5.828390 20 C 4.749266 4.804321 2.442701 4.689198 6.175990 21 C 4.909507 2.534114 3.632285 6.128002 5.438526 22 C 3.914513 4.587632 6.198031 4.756869 2.438951 23 C 5.073720 5.089192 2.797860 5.179614 6.531786 24 C 4.942162 5.577810 7.052304 5.334156 3.584735 25 C 5.643430 3.478957 4.238256 6.572946 6.146211 26 C 6.171338 6.716935 8.347654 6.606627 4.730495 27 C 5.225329 5.829170 7.068424 5.384908 4.124312 28 C 7.363902 7.845614 9.452693 7.683524 5.978568 29 C 6.587963 7.097593 8.339414 6.657139 5.509857 30 C 7.548296 8.017118 9.454562 7.710592 6.309722 31 C 8.922872 9.339299 10.754136 9.017040 7.720242 32 H 1.094202 2.816356 2.634326 2.149629 2.107401 33 H 2.795553 1.092974 3.466823 4.148957 2.576572 34 H 2.768739 1.089860 2.829038 4.237664 3.132794 35 H 2.167282 4.189595 3.543343 1.090951 2.748172 36 H 2.172311 4.240355 2.697570 1.093004 3.443187 37 H 2.164290 4.703192 4.012544 1.093133 2.718952 38 H 3.222934 2.409940 2.733070 3.786454 3.751823 39 H 3.767515 3.869568 2.130991 3.655602 4.952649 40 H 5.146931 5.093832 3.427744 5.608339 6.467060 41 H 5.634067 5.710627 3.427675 5.398822 7.034502 42 H 5.103490 2.874127 3.941555 6.408193 5.626301 43 H 4.948652 5.465005 7.199457 5.797291 3.498937 44 H 6.489601 4.461997 5.035964 7.286892 6.981343 45 H 6.356602 6.892999 8.614443 6.910501 4.860191 46 H 4.574680 5.229226 6.223656 4.629188 3.718224 47 H 8.302467 8.748013 10.436243 8.656730 6.874620 48 H 7.051908 7.528820 8.589091 6.988604 6.140820 16 17 18 19 20 16 C 0.000000 17 C 2.371994 0.000000 18 C 6.646390 6.826195 0.000000 19 C 1.385366 2.783696 8.005648 0.000000 20 C 2.759469 1.391863 8.160854 2.425631 0.000000 21 C 3.782276 4.304826 6.826525 4.543651 4.993624 22 C 6.662316 7.302292 1.373782 8.015096 8.568145 23 C 2.368739 2.386223 8.654601 1.387094 1.386213 24 C 7.922432 7.808345 1.470165 9.273581 9.176744 25 C 4.913663 4.338656 7.248679 5.586574 5.073770 26 C 9.135115 9.166992 2.510787 10.500440 10.531992 27 C 8.124808 7.591680 2.482469 9.426373 8.962940 28 C 10.332112 10.162956 3.780199 11.689933 11.540875 29 C 9.446827 8.761420 3.762428 10.731278 10.122235 30 C 10.477743 9.987062 4.273414 11.800716 11.360811 31 C 11.823609 11.205254 5.702080 13.132147 12.569293 32 H 2.736466 3.858670 4.307493 3.968396 4.825856 33 H 4.140495 4.491884 3.629663 5.472324 5.748726 34 H 2.894123 4.121583 4.796708 4.170063 5.116260 35 H 4.550971 3.847737 4.097422 5.569626 4.996085 36 H 3.348927 3.011568 5.347182 4.131201 3.850935 37 H 4.528329 4.638343 4.296112 5.490688 5.581615 38 H 4.023436 2.899435 4.938579 5.078120 4.220403 39 H 3.352839 1.084100 6.620782 3.867737 2.148302 40 H 2.152975 3.867069 8.655534 1.083429 3.411844 41 H 3.843524 2.165808 8.930121 3.401639 1.084132 42 H 3.715062 4.798954 7.102298 4.404623 5.366959 43 H 7.580680 8.341439 2.220345 8.922641 9.593992 44 H 5.800077 4.888961 7.951075 6.369782 5.530692 45 H 9.257340 9.557567 2.744443 10.625167 10.896786 46 H 7.363448 6.632862 2.670657 8.620062 7.992539 47 H 11.262793 11.192632 4.655463 12.629391 12.569290 48 H 9.786891 8.844235 4.629917 11.016685 10.171872 21 22 23 24 25 21 C 0.000000 22 C 6.879859 0.000000 23 C 5.075638 8.854842 0.000000 24 C 7.817273 2.538368 9.810187 0.000000 25 C 2.091100 7.665340 5.632219 7.939166 0.000000 26 C 8.871987 3.026999 11.112146 1.403616 9.069006 27 C 7.967958 3.775960 9.771685 1.403097 7.732939 28 C 9.906760 4.410141 12.218039 2.425738 9.890450 29 C 9.103065 4.957986 11.007235 2.426542 8.676294 30 C 10.016308 5.218209 12.176128 2.803445 9.716104 31 C 11.240953 6.623185 13.447165 4.232131 10.790760 32 H 4.951173 4.211745 4.843339 5.688203 6.038495 33 H 3.199319 3.826778 6.131965 4.657071 3.871671 34 H 2.647283 4.616247 5.108115 6.060281 4.138083 35 H 6.408225 4.870167 5.728756 4.901604 6.524020 36 H 6.152951 5.780830 4.317738 6.398810 6.580560 37 H 7.009329 4.632146 5.934068 5.357014 7.591401 38 H 3.674653 5.673371 5.124512 5.631412 3.135994 39 H 4.682464 7.287646 3.372904 7.433894 4.271179 40 H 5.059375 8.514251 2.162716 9.987236 6.338949 41 H 5.774314 9.441074 2.145502 9.849871 5.535351 42 H 1.081171 6.949119 5.172584 8.208101 3.150677 43 H 7.615583 1.080679 9.825896 2.948050 8.471034 44 H 3.136857 8.482869 6.222969 8.500313 1.081505 45 H 9.034406 2.730679 11.354958 2.165165 9.459027 46 H 7.354211 4.041371 8.867296 2.147359 7.010042 47 H 10.765215 5.069728 13.208018 3.408699 10.810324 48 H 9.421054 5.899652 11.160771 3.409806 8.765816 26 27 28 29 30 26 C 0.000000 27 C 2.414860 0.000000 28 C 1.384981 2.789152 0.000000 29 C 2.790134 1.385914 2.427737 0.000000 30 C 2.412532 2.411838 1.403219 1.402073 0.000000 31 C 3.718335 3.718509 2.453028 2.452782 1.428687 32 H 6.806844 6.144380 8.075653 7.523655 8.394510 33 H 5.742534 4.962735 6.844419 6.202552 7.047667 34 H 7.091940 6.515995 8.311127 7.824111 8.639958 35 H 6.235208 4.697692 7.177607 5.884430 7.032100 36 H 7.688786 6.373852 8.750145 7.614816 8.722993 37 H 6.509820 5.558578 7.609648 6.809762 7.745477 38 H 6.959750 5.283861 7.815670 6.361793 7.559861 39 H 8.822313 7.037849 9.710496 8.115212 9.400706 40 H 11.155013 10.248650 12.393387 11.580919 12.594167 41 H 11.230436 9.505739 12.166631 10.587332 11.878933 42 H 9.193533 8.520592 10.308432 9.711234 10.549171 43 H 2.920151 4.321183 4.255320 5.321368 5.298629 44 H 9.629537 8.143022 10.338947 8.964337 10.037873 45 H 1.084919 3.404758 2.130573 3.874944 3.389035 46 H 3.393732 1.084131 3.873215 2.147006 3.397911 47 H 2.146683 3.873893 1.084750 3.410480 2.159795 48 H 3.875006 2.148307 3.410634 1.084879 2.158630 31 32 33 34 35 31 C 0.000000 32 H 9.794966 0.000000 33 H 8.365177 3.252934 0.000000 34 H 10.001063 2.608459 1.778914 0.000000 35 H 8.274293 3.059318 4.263978 4.749085 0.000000 36 H 10.002960 2.496870 4.716305 4.528632 1.776065 37 H 9.055176 2.474100 4.853899 4.878877 1.774148 38 H 8.727477 4.034673 2.600558 3.460510 3.491085 39 H 10.550155 4.319585 4.529057 4.580293 3.548092 40 H 13.952336 4.492540 6.150361 4.651802 6.438369 41 H 13.024601 5.805963 6.601413 6.115461 5.558557 42 H 11.819851 4.916598 3.582064 2.547720 6.845013 43 H 6.632897 5.144367 4.666425 5.397133 5.926876 44 H 11.015260 6.969190 4.766602 5.190293 7.118031 45 H 4.581610 6.837032 5.937114 7.106485 6.699242 46 H 4.596866 5.580011 4.482290 6.013780 3.841914 47 H 2.676185 8.952007 7.728712 9.147959 8.196495 48 H 2.675913 8.053980 6.697813 8.350415 6.101649 36 37 38 39 40 36 H 0.000000 37 H 1.772218 0.000000 38 H 3.989535 4.821364 0.000000 39 H 3.173200 4.713932 2.411004 0.000000 40 H 4.932112 6.132964 6.056988 4.951075 0.000000 41 H 4.523616 6.290671 4.768034 2.498623 4.300544 42 H 6.420423 7.187839 4.506494 5.352893 4.702122 43 H 6.816082 5.592977 6.667914 8.348136 9.353729 44 H 7.264070 8.336561 3.660118 4.655332 7.157448 45 H 7.997178 6.720649 7.480747 9.324938 11.190651 46 H 5.546015 4.949575 4.378750 6.022356 9.495087 47 H 9.734639 8.522211 8.843815 10.766988 13.294691 48 H 7.862412 7.223998 6.452567 8.091898 11.924359 41 42 43 44 45 41 H 0.000000 42 H 6.237452 0.000000 43 H 10.486095 7.612003 0.000000 44 H 5.802867 4.167849 9.290764 0.000000 45 H 11.666849 9.233153 2.258639 10.102568 0.000000 46 H 8.488487 7.971948 4.793329 7.394512 4.297933 47 H 13.216922 11.119021 4.703724 11.266258 2.452737 48 H 10.532705 10.118920 6.343014 8.934255 4.959792 46 47 48 46 H 0.000000 47 H 4.957962 0.000000 48 H 2.479431 4.306513 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741356 0.0624498 0.0594806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.8510227140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000044 -0.000162 0.000161 Rot= 1.000000 -0.000039 0.000013 0.000023 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 327. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1452 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 327. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3315 2888. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20935177 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000041285 -0.000050505 0.000113862 2 9 -0.000004921 0.000019370 0.000034864 3 9 0.000067815 0.000007752 0.000008864 4 8 -0.000017402 -0.000095338 0.000021978 5 7 0.000023691 -0.000106842 -0.000094409 6 7 -0.000066441 -0.000000726 -0.000029461 7 7 -0.000043961 -0.000019073 0.000034056 8 7 -0.000085985 0.000022727 0.000036716 9 7 0.000012878 0.000027937 -0.000153728 10 6 0.000043893 0.000110037 -0.000124034 11 6 0.000009408 -0.000081042 0.000077754 12 6 0.000019509 0.000025954 0.000076095 13 6 0.000004338 -0.000054966 0.000115672 14 6 0.000003275 0.000004227 -0.000011859 15 6 0.000012305 0.000033957 -0.000121497 16 6 -0.000031661 0.000022869 -0.000096951 17 6 -0.000067254 -0.000000875 -0.000066816 18 6 0.000048781 -0.000024456 0.000039903 19 6 0.000064413 -0.000007173 0.000056254 20 6 0.000079229 0.000030092 -0.000005835 21 6 -0.000007298 0.000111111 0.000019435 22 6 -0.000035268 0.000015432 -0.000044412 23 6 -0.000129739 -0.000010821 -0.000016838 24 6 -0.000015611 -0.000000039 0.000019242 25 6 0.000049365 0.000004018 0.000052553 26 6 0.000005215 -0.000009624 0.000047166 27 6 0.000020679 0.000021516 -0.000094219 28 6 0.000085768 -0.000009401 0.000047304 29 6 -0.000055976 -0.000003811 -0.000023811 30 6 -0.000056835 0.000024818 -0.000168884 31 6 0.000003043 -0.000049783 0.000316437 32 1 0.000019462 0.000035918 -0.000034778 33 1 -0.000005388 -0.000007688 0.000015088 34 1 -0.000010195 0.000000844 -0.000015791 35 1 0.000006480 0.000000484 -0.000016219 36 1 0.000009657 0.000008569 0.000007181 37 1 -0.000009793 0.000012717 0.000002979 38 1 0.000020947 0.000024670 0.000008115 39 1 -0.000006514 -0.000004032 0.000001186 40 1 -0.000010718 -0.000002682 0.000001131 41 1 -0.000013077 0.000003113 -0.000010290 42 1 0.000012468 -0.000022384 -0.000024856 43 1 -0.000001156 -0.000010645 0.000002892 44 1 0.000000231 -0.000010827 0.000011221 45 1 0.000011941 0.000016998 -0.000023283 46 1 0.000013153 0.000001371 0.000011661 47 1 -0.000006424 -0.000005348 0.000001356 48 1 -0.000007615 0.000001581 -0.000002995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316437 RMS 0.000054415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287941 RMS 0.000031814 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= -6.73D-07 DEPred=-1.19D-06 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 4.2426D-01 5.9278D-02 Trust test= 5.67D-01 RLast= 1.98D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00148 0.00334 0.00377 0.00674 0.00732 Eigenvalues --- 0.00960 0.01142 0.01272 0.01482 0.01612 Eigenvalues --- 0.01686 0.01694 0.01784 0.01807 0.01974 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02171 0.02172 0.02173 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02234 0.02261 0.02262 Eigenvalues --- 0.02273 0.02383 0.02473 0.02503 0.02538 Eigenvalues --- 0.02835 0.03030 0.03819 0.04786 0.04855 Eigenvalues --- 0.04930 0.05463 0.05598 0.05679 0.05834 Eigenvalues --- 0.06243 0.06608 0.07736 0.09342 0.12806 Eigenvalues --- 0.14686 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16009 Eigenvalues --- 0.16012 0.16058 0.16092 0.16183 0.17066 Eigenvalues --- 0.17166 0.18608 0.18882 0.21953 0.22314 Eigenvalues --- 0.22599 0.23098 0.23352 0.23653 0.24120 Eigenvalues --- 0.24276 0.24561 0.24699 0.24945 0.24991 Eigenvalues --- 0.25000 0.25075 0.25102 0.25415 0.25812 Eigenvalues --- 0.26950 0.27523 0.28934 0.29284 0.30041 Eigenvalues --- 0.31556 0.31728 0.33055 0.33161 0.34418 Eigenvalues --- 0.34446 0.34508 0.34572 0.34785 0.35056 Eigenvalues --- 0.35365 0.35394 0.35404 0.35473 0.35485 Eigenvalues --- 0.35548 0.35615 0.35760 0.35851 0.35976 Eigenvalues --- 0.36202 0.39788 0.41202 0.41593 0.42283 Eigenvalues --- 0.42855 0.43076 0.44822 0.45590 0.46095 Eigenvalues --- 0.46612 0.46799 0.47311 0.47499 0.47689 Eigenvalues --- 0.47774 0.48045 0.48501 0.50083 0.52139 Eigenvalues --- 0.52691 0.53519 0.55551 0.56831 0.60301 Eigenvalues --- 0.62651 0.64933 1.26410 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.97090027D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72741 0.93767 -0.31135 -0.26847 -0.09666 RFO-DIIS coefs: 0.04885 -0.02738 -0.01007 Iteration 1 RMS(Cart)= 0.00262732 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30645 0.00010 -0.00045 0.00041 -0.00003 3.30641 R2 3.23557 -0.00002 0.00009 -0.00005 0.00004 3.23561 R3 2.55504 0.00003 -0.00009 0.00009 0.00000 2.55504 R4 2.53438 -0.00007 0.00013 -0.00016 -0.00004 2.53434 R5 2.65717 -0.00005 0.00024 -0.00023 0.00001 2.65718 R6 1.84697 0.00002 0.00009 -0.00004 0.00005 1.84702 R7 2.55403 -0.00006 0.00019 -0.00022 -0.00003 2.55400 R8 2.73987 0.00001 0.00028 -0.00023 0.00005 2.73992 R9 2.53594 0.00008 -0.00022 0.00025 0.00003 2.53598 R10 2.45494 -0.00002 0.00004 -0.00004 -0.00000 2.45494 R11 2.60290 0.00005 -0.00015 0.00015 -0.00001 2.60289 R12 2.50143 0.00002 0.00000 -0.00000 -0.00000 2.50143 R13 2.50291 -0.00002 0.00015 -0.00019 -0.00004 2.50287 R14 2.55769 0.00002 -0.00017 0.00014 -0.00002 2.55767 R15 2.19843 0.00008 -0.00007 0.00007 -0.00000 2.19842 R16 2.95167 0.00005 -0.00016 0.00028 0.00011 2.95179 R17 2.92384 0.00005 -0.00006 0.00008 0.00002 2.92387 R18 2.90079 0.00004 -0.00038 0.00048 0.00009 2.90088 R19 2.89353 -0.00001 -0.00013 0.00016 0.00002 2.89355 R20 2.84578 -0.00001 0.00007 -0.00004 0.00002 2.84580 R21 2.06774 -0.00005 0.00013 -0.00017 -0.00004 2.06771 R22 2.06542 -0.00000 -0.00000 0.00001 0.00001 2.06543 R23 2.05954 -0.00001 0.00016 -0.00016 -0.00001 2.05953 R24 2.63815 -0.00003 0.00001 0.00005 0.00006 2.63821 R25 2.63989 0.00007 -0.00025 0.00025 -0.00000 2.63989 R26 2.06160 0.00001 -0.00008 0.00007 -0.00001 2.06159 R27 2.06548 -0.00001 0.00009 -0.00011 -0.00002 2.06546 R28 2.06572 -0.00001 0.00004 -0.00006 -0.00001 2.06571 R29 2.61796 -0.00003 0.00005 -0.00010 -0.00005 2.61791 R30 2.63024 -0.00004 0.00011 -0.00010 0.00001 2.63026 R31 2.04865 -0.00001 0.00002 -0.00002 -0.00000 2.04865 R32 2.59607 -0.00001 0.00006 -0.00005 0.00000 2.59607 R33 2.77821 0.00001 -0.00003 0.00009 0.00006 2.77827 R34 2.62123 0.00004 -0.00005 0.00011 0.00005 2.62128 R35 2.04738 0.00001 -0.00003 0.00004 0.00001 2.04740 R36 2.61956 0.00004 -0.00011 0.00009 -0.00002 2.61954 R37 2.04871 0.00001 -0.00006 0.00007 0.00001 2.04873 R38 2.04312 -0.00002 0.00008 -0.00008 -0.00000 2.04311 R39 2.04219 0.00000 -0.00004 0.00004 0.00000 2.04219 R40 2.65245 0.00004 -0.00009 0.00012 0.00002 2.65248 R41 2.65147 0.00007 -0.00025 0.00032 0.00007 2.65154 R42 2.04375 -0.00001 0.00006 -0.00007 -0.00001 2.04374 R43 2.61724 -0.00000 0.00001 -0.00005 -0.00005 2.61719 R44 2.05020 -0.00003 0.00007 -0.00007 0.00000 2.05020 R45 2.61900 -0.00004 0.00012 -0.00016 -0.00003 2.61896 R46 2.04871 -0.00002 0.00006 -0.00009 -0.00003 2.04868 R47 2.65170 0.00003 -0.00015 0.00020 0.00005 2.65175 R48 2.04988 -0.00000 0.00000 0.00001 0.00001 2.04989 R49 2.64953 0.00005 -0.00012 0.00013 0.00001 2.64954 R50 2.05012 0.00000 -0.00002 0.00004 0.00002 2.05015 R51 2.69983 -0.00006 0.00017 -0.00021 -0.00003 2.69979 A1 1.56336 -0.00002 0.00011 -0.00011 0.00000 1.56337 A2 1.86964 0.00002 0.00013 -0.00036 -0.00022 1.86942 A3 2.09765 0.00008 0.00035 -0.00018 0.00017 2.09783 A4 1.91030 -0.00004 -0.00027 0.00028 0.00000 1.91031 A5 2.27478 -0.00004 -0.00006 -0.00007 -0.00013 2.27465 A6 1.95668 -0.00001 0.00004 -0.00002 0.00002 1.95671 A7 1.79361 0.00001 0.00053 -0.00056 -0.00002 1.79359 A8 1.79198 -0.00007 0.00049 -0.00050 -0.00001 1.79197 A9 1.87353 -0.00005 0.00003 -0.00018 -0.00015 1.87338 A10 1.90441 0.00007 0.00008 -0.00009 -0.00001 1.90440 A11 1.93143 0.00001 0.00007 0.00005 0.00012 1.93155 A12 1.91936 -0.00002 0.00050 -0.00045 0.00005 1.91941 A13 1.90856 0.00003 -0.00034 0.00032 -0.00002 1.90854 A14 1.92587 -0.00005 -0.00032 0.00033 0.00001 1.92588 A15 1.94247 -0.00001 -0.00030 0.00025 -0.00005 1.94242 A16 1.97238 0.00002 0.00028 -0.00027 0.00001 1.97238 A17 1.85483 -0.00001 0.00027 -0.00025 0.00002 1.85485 A18 1.92020 -0.00002 0.00021 -0.00018 0.00003 1.92023 A19 1.89867 0.00001 -0.00029 0.00032 0.00003 1.89870 A20 1.87148 0.00001 -0.00020 0.00016 -0.00004 1.87144 A21 1.94715 0.00008 0.00026 -0.00014 0.00011 1.94727 A22 1.89182 -0.00000 0.00010 0.00002 0.00012 1.89194 A23 1.87718 -0.00005 -0.00013 -0.00008 -0.00021 1.87697 A24 1.89589 -0.00001 -0.00008 0.00013 0.00005 1.89594 A25 1.94547 -0.00003 -0.00014 0.00005 -0.00009 1.94538 A26 1.90531 0.00001 -0.00001 0.00002 0.00001 1.90532 A27 2.14792 0.00003 -0.00047 0.00043 -0.00004 2.14788 A28 2.10610 -0.00000 0.00026 -0.00021 0.00004 2.10615 A29 2.02915 -0.00003 0.00021 -0.00021 -0.00001 2.02915 A30 1.92616 0.00002 -0.00017 0.00017 0.00001 1.92616 A31 1.93099 -0.00001 -0.00004 0.00000 -0.00004 1.93095 A32 1.91978 -0.00002 0.00012 -0.00013 -0.00002 1.91976 A33 1.89937 -0.00000 -0.00001 0.00002 0.00001 1.89938 A34 1.89620 0.00000 0.00004 -0.00001 0.00004 1.89623 A35 1.89056 0.00001 0.00007 -0.00006 0.00001 1.89057 A36 1.98171 0.00000 -0.00001 0.00000 -0.00001 1.98170 A37 2.10839 0.00001 -0.00000 0.00006 0.00006 2.10845 A38 2.19270 -0.00002 0.00002 -0.00007 -0.00005 2.19264 A39 2.08306 -0.00001 -0.00014 0.00017 0.00003 2.08309 A40 2.04196 -0.00003 0.00030 -0.00031 -0.00001 2.04194 A41 2.15816 0.00003 -0.00016 0.00014 -0.00001 2.15815 A42 2.13454 0.00001 -0.00010 0.00012 0.00001 2.13455 A43 2.05662 -0.00000 0.00010 -0.00010 -0.00000 2.05662 A44 2.09199 -0.00001 0.00000 -0.00001 -0.00001 2.09199 A45 2.00038 -0.00001 0.00001 -0.00002 -0.00001 2.00037 A46 2.07743 0.00002 -0.00013 0.00018 0.00004 2.07748 A47 2.20536 -0.00002 0.00013 -0.00016 -0.00003 2.20533 A48 2.04872 0.00000 -0.00001 0.00002 0.00002 2.04874 A49 2.11036 0.00001 -0.00002 0.00006 0.00003 2.11039 A50 2.12411 -0.00001 0.00003 -0.00008 -0.00005 2.12406 A51 2.06642 0.00000 -0.00002 0.00001 -0.00001 2.06641 A52 2.12106 0.00001 -0.00006 0.00007 0.00002 2.12107 A53 2.09571 -0.00001 0.00007 -0.00008 -0.00001 2.09570 A54 1.92699 0.00006 -0.00011 0.00011 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-3.07518 D43 1.12299 -0.00002 0.00062 -0.00016 0.00046 1.12344 D44 -0.97699 -0.00000 0.00076 -0.00030 0.00046 -0.97653 D45 -0.96900 0.00002 0.00054 0.00019 0.00073 -0.96828 D46 -3.05331 -0.00001 0.00031 0.00016 0.00047 -3.05284 D47 1.12990 -0.00000 0.00046 0.00002 0.00048 1.13038 D48 -3.10062 -0.00000 0.00074 0.00034 0.00108 -3.09955 D49 0.04627 -0.00001 0.00098 0.00000 0.00098 0.04725 D50 1.12229 0.00003 0.00087 0.00033 0.00120 1.12349 D51 -2.01400 0.00002 0.00112 -0.00001 0.00111 -2.01289 D52 -0.99105 0.00006 0.00067 0.00048 0.00115 -0.98990 D53 2.15584 0.00005 0.00092 0.00014 0.00106 2.15690 D54 1.12724 0.00001 0.00027 0.00012 0.00039 1.12763 D55 -0.97593 0.00000 0.00042 -0.00002 0.00040 -0.97553 D56 -3.06397 0.00001 0.00029 0.00013 0.00043 -3.06354 D57 -1.07278 0.00000 -0.00003 0.00043 0.00039 -1.07239 D58 3.10724 -0.00000 0.00012 0.00029 0.00040 3.10764 D59 1.01919 0.00001 -0.00001 0.00044 0.00043 1.01962 D60 -3.11808 -0.00000 0.00025 0.00015 0.00040 -3.11768 D61 1.06194 -0.00001 0.00040 0.00001 0.00041 1.06235 D62 -1.02611 -0.00000 0.00027 0.00017 0.00044 -1.02566 D63 1.93163 0.00001 -0.00096 0.00013 -0.00083 1.93079 D64 -1.24199 0.00001 -0.00086 0.00006 -0.00080 -1.24279 D65 -2.16857 -0.00000 -0.00098 0.00011 -0.00087 -2.16944 D66 0.94100 -0.00001 -0.00087 0.00004 -0.00083 0.94016 D67 -0.10642 0.00001 -0.00132 0.00049 -0.00083 -0.10725 D68 3.00315 0.00000 -0.00122 0.00042 -0.00080 3.00235 D69 -0.00098 0.00001 0.00008 -0.00008 0.00000 -0.00098 D70 -3.14154 -0.00000 -0.00001 -0.00005 -0.00007 3.14158 D71 3.13553 0.00002 -0.00015 0.00024 0.00009 3.13562 D72 -0.00503 0.00001 -0.00025 0.00027 0.00002 -0.00501 D73 3.14091 0.00000 -0.00010 0.00015 0.00005 3.14096 D74 0.00773 0.00001 0.00009 -0.00001 0.00008 0.00782 D75 0.00427 -0.00001 0.00014 -0.00017 -0.00003 0.00424 D76 -3.12891 -0.00000 0.00033 -0.00032 0.00000 -3.12891 D77 -3.13838 -0.00002 0.00008 -0.00015 -0.00007 -3.13846 D78 0.00314 -0.00001 -0.00000 -0.00007 -0.00007 0.00307 D79 0.00220 -0.00000 0.00017 -0.00018 -0.00001 0.00219 D80 -3.13946 0.00000 0.00009 -0.00010 -0.00001 -3.13946 D81 -0.00080 0.00000 0.00004 -0.00002 0.00002 -0.00077 D82 -3.14101 0.00000 -0.00006 0.00007 0.00002 -3.14100 D83 3.13221 -0.00000 -0.00015 0.00014 -0.00001 3.13221 D84 -0.00800 -0.00000 -0.00025 0.00023 -0.00001 -0.00802 D85 0.00118 0.00001 -0.00023 0.00032 0.00009 0.00127 D86 -3.13444 -0.00000 -0.00038 0.00008 -0.00030 -3.13474 D87 3.13861 0.00001 0.00026 -0.00007 0.00019 3.13880 D88 0.00299 -0.00001 0.00011 -0.00032 -0.00020 0.00279 D89 -3.04334 -0.00002 -0.00153 -0.00089 -0.00242 -3.04577 D90 0.09881 -0.00002 -0.00142 -0.00099 -0.00241 0.09641 D91 0.10258 -0.00002 -0.00204 -0.00049 -0.00253 0.10005 D92 -3.03845 -0.00002 -0.00193 -0.00058 -0.00251 -3.04096 D93 -3.14137 -0.00000 0.00015 -0.00015 -0.00001 -3.14137 D94 0.00165 -0.00000 0.00003 -0.00003 -0.00000 0.00165 D95 0.00029 -0.00001 0.00023 -0.00024 -0.00001 0.00028 D96 -3.13988 -0.00001 0.00011 -0.00011 -0.00000 -3.13988 D97 3.14071 0.00000 -0.00025 0.00025 -0.00000 3.14071 D98 -0.00231 0.00000 -0.00013 0.00012 -0.00001 -0.00232 D99 -0.00223 0.00000 -0.00015 0.00016 0.00001 -0.00223 D100 3.13793 0.00000 -0.00003 0.00003 -0.00000 3.13793 D101 -3.13633 -0.00000 0.00003 -0.00014 -0.00011 -3.13644 D102 0.01261 -0.00001 -0.00003 -0.00024 -0.00027 0.01235 D103 0.00470 -0.00000 -0.00008 -0.00005 -0.00013 0.00457 D104 -3.12954 -0.00000 -0.00014 -0.00015 -0.00028 -3.12982 D105 3.13739 0.00000 -0.00007 0.00014 0.00007 3.13746 D106 -0.00221 0.00000 -0.00005 0.00010 0.00005 -0.00215 D107 -0.00366 0.00000 0.00004 0.00005 0.00009 -0.00357 D108 3.13994 0.00000 0.00006 0.00001 0.00007 3.14000 D109 -0.00254 0.00000 0.00007 0.00003 0.00009 -0.00245 D110 -3.14055 -0.00000 -0.00001 -0.00001 -0.00002 -3.14057 D111 3.13182 0.00000 0.00013 0.00012 0.00025 3.13207 D112 -0.00619 0.00000 0.00005 0.00009 0.00014 -0.00606 D113 0.00047 -0.00000 0.00000 -0.00002 -0.00002 0.00045 D114 -3.13977 -0.00000 -0.00001 -0.00001 -0.00003 -3.13980 D115 3.14004 -0.00000 -0.00002 0.00002 0.00000 3.14004 D116 -0.00020 0.00000 -0.00003 0.00003 -0.00000 -0.00021 D117 -0.00073 -0.00000 -0.00002 0.00000 -0.00002 -0.00075 D118 -3.14093 -0.00000 -0.00007 -0.00001 -0.00009 -3.14102 D119 3.13729 0.00000 0.00006 0.00003 0.00009 3.13738 D120 -0.00291 -0.00000 0.00001 0.00002 0.00002 -0.00288 D121 0.00176 0.00000 -0.00001 -0.00000 -0.00002 0.00174 D122 -3.14123 0.00000 0.00004 0.00001 0.00005 -3.14118 D123 -3.14118 0.00000 0.00000 -0.00001 -0.00001 -3.14119 D124 -0.00098 0.00000 0.00005 0.00000 0.00006 -0.00093 Item Value Threshold Converged? Maximum Force 0.000288 0.000002 NO RMS Force 0.000032 0.000001 NO Maximum Displacement 0.014119 0.000006 NO RMS Displacement 0.002627 0.000004 NO Predicted change in Energy=-1.181565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751472 -1.705042 2.573504 2 9 0 -3.568942 -1.129940 1.739076 3 9 0 -7.010378 -1.119235 -1.430909 4 8 0 -0.871585 0.276431 -1.262401 5 7 0 -2.126049 2.044471 0.712411 6 7 0 1.549288 -1.020074 0.237015 7 7 0 -1.818510 2.736634 -0.406934 8 7 0 -3.478407 3.766621 0.717854 9 7 0 8.651626 0.952871 -1.666840 10 6 0 -1.560157 -0.214045 -0.138803 11 6 0 -0.887466 -1.564260 0.266544 12 6 0 -1.435327 0.806659 1.017287 13 6 0 -3.037392 -0.462309 -0.474379 14 6 0 -0.806641 -2.524472 -0.923430 15 6 0 0.477633 -1.382225 0.875807 16 6 0 -3.968606 -0.903930 0.467351 17 6 0 -3.518284 -0.256491 -1.769719 18 6 0 2.651741 -0.968938 1.061146 19 6 0 -5.304088 -1.131820 0.178007 20 6 0 -4.850268 -0.471646 -2.111527 21 6 0 -3.116580 2.670198 1.366803 22 6 0 2.404669 -1.309064 2.369026 23 6 0 -5.722058 -0.906160 -1.125253 24 6 0 3.947440 -0.565919 0.495273 25 6 0 -2.660031 3.757336 -0.360118 26 6 0 5.128262 -0.602778 1.253216 27 6 0 4.014679 -0.130817 -0.837002 28 6 0 6.338321 -0.213179 0.703602 29 6 0 5.219820 0.260435 -1.398485 30 6 0 6.391428 0.222450 -0.629254 31 6 0 7.637372 0.624714 -1.201006 32 1 0 -1.528472 -2.007842 1.034388 33 1 0 -0.376919 1.031257 1.171991 34 1 0 -1.856888 0.414559 1.942670 35 1 0 -0.152741 -2.117331 -1.695967 36 1 0 -1.798160 -2.690769 -1.352237 37 1 0 -0.406364 -3.488617 -0.599199 38 1 0 -1.070046 1.231283 -1.327065 39 1 0 -2.814113 0.075000 -2.524391 40 1 0 -5.989422 -1.472943 0.944678 41 1 0 -5.209958 -0.308421 -3.121150 42 1 0 -3.529927 2.302649 2.295769 43 1 0 3.087590 -1.343248 3.205878 44 1 0 -2.674000 4.516791 -1.129973 45 1 0 5.109323 -0.944962 2.282585 46 1 0 3.103980 -0.103056 -1.424509 47 1 0 7.244711 -0.246747 1.298604 48 1 0 5.260020 0.596739 -2.429151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437679 0.000000 3 F 8.753560 4.678931 0.000000 4 O 4.612453 4.273462 6.297703 0.000000 5 N 5.079630 3.634951 6.201575 2.932496 0.000000 6 N 2.562202 5.335217 8.721220 3.128865 4.808902 7 N 5.934333 4.756024 6.547651 2.771478 1.351519 8 N 7.160616 5.002740 6.400280 4.785224 2.189681 9 N 9.351869 12.856152 15.800241 9.555767 11.091019 10 C 3.863071 2.898364 5.673959 1.406119 2.479051 11 C 2.833373 3.089870 6.369414 2.392920 3.841331 12 C 3.675942 2.970473 6.386229 2.407473 1.449905 13 C 5.018911 2.372269 4.138975 2.420214 2.919412 14 C 3.915065 4.082152 6.381110 2.822087 5.029121 15 C 1.749679 4.145316 7.839668 3.023815 4.306750 16 C 5.230373 1.352071 3.591952 3.738561 3.485418 17 C 6.260408 3.616231 3.613010 2.747070 3.659743 18 C 2.537735 6.259585 9.979452 4.400413 5.659463 19 C 6.537339 2.334025 2.345249 4.868781 4.524859 20 C 7.406097 4.111240 2.355565 4.136491 4.661206 21 C 5.963278 3.845032 6.111354 4.205097 1.341981 22 C 1.712212 6.009406 10.154735 5.141488 5.875200 23 C 7.498374 3.590316 1.341117 4.994439 5.001452 24 C 3.978801 7.639448 11.139574 5.198266 6.614269 25 C 7.076869 5.396129 6.622164 4.016138 2.090302 26 C 4.702599 8.726701 12.442581 6.565020 7.741151 27 C 4.975767 8.071290 11.085196 4.921624 6.696349 28 C 6.077423 10.003326 13.548610 7.489167 8.760287 29 C 6.293325 9.435029 12.307814 6.092946 7.848596 30 C 6.766239 10.327000 13.492634 7.290757 8.812902 31 C 8.190868 11.717695 14.752993 8.516303 10.049939 32 H 2.767438 2.330411 6.076068 3.305244 4.108773 33 H 3.274880 3.896328 7.443284 2.596290 2.072986 34 H 3.419679 2.314748 6.347599 3.355947 2.059756 35 H 4.383603 4.944178 6.934958 2.536693 5.197580 36 H 4.783694 3.889482 5.444550 3.109805 5.176175 37 H 3.819394 4.586151 7.065317 3.851214 5.940766 38 H 5.210986 4.606634 6.389308 0.977401 2.436366 39 H 6.470741 4.494308 4.497837 2.325212 3.850862 40 H 6.938775 2.570495 2.609765 5.841555 5.229895 41 H 8.361716 5.195154 2.599200 4.755890 5.453695 42 H 5.871039 3.477657 6.140924 4.881897 2.131795 43 H 2.447087 6.819562 11.113906 6.185785 6.698958 44 H 8.010045 6.396713 7.117550 4.609436 3.131613 45 H 4.433195 8.697235 12.677048 7.059035 7.984532 46 H 4.907623 7.455913 10.165278 3.996924 6.044129 47 H 6.775998 10.858598 14.540256 8.526824 9.664598 48 H 7.117005 9.914944 12.429952 6.249838 8.155940 6 7 8 9 10 6 N 0.000000 7 N 5.086215 0.000000 8 N 6.958547 2.254170 0.000000 9 N 7.613171 10.695462 12.678393 0.000000 10 C 3.234126 2.974079 4.501027 10.391203 0.000000 11 C 2.496954 4.451752 5.944321 10.053268 1.562018 12 C 3.585207 2.428999 3.609046 10.438991 1.547244 13 C 4.674914 3.423954 4.415854 11.834603 1.535080 14 C 3.026591 5.382368 7.029225 10.104622 2.553723 15 C 1.299097 4.886992 6.495061 8.873099 2.558645 16 C 5.523921 4.317521 4.702881 12.933396 2.577595 17 C 5.503665 3.702055 4.730226 12.230284 2.548715 18 C 1.377393 5.989129 7.753844 6.865411 4.444078 19 C 6.854541 5.239880 5.255404 14.230648 3.867777 20 C 6.838913 4.731834 5.277339 13.584113 3.844844 21 C 6.055151 2.198986 1.324462 12.273666 3.606682 22 C 2.315311 6.473706 7.943522 7.773611 4.817481 23 C 7.398731 5.387357 5.501445 14.503520 4.332843 24 C 2.454401 6.705744 8.600213 5.395444 5.555132 25 C 6.395200 1.323701 1.353458 11.727153 4.126811 26 C 3.743775 7.884504 9.667110 4.833308 6.842790 27 C 2.832391 6.514086 8.588011 4.833662 5.619003 28 C 4.878896 8.744632 10.592789 3.511417 7.943274 29 C 4.217507 7.526807 9.614125 3.511235 6.912309 30 C 5.073520 8.589157 10.573055 2.592025 7.978645 31 C 6.468230 9.721341 11.709576 1.163356 9.296576 32 H 3.329278 4.967050 6.103022 10.940605 2.143616 33 H 2.965201 2.734867 4.160251 9.464656 2.160790 34 H 4.070561 3.303656 3.919926 11.124172 2.194475 35 H 2.799517 5.291254 7.176872 9.324369 2.833387 36 H 4.064769 5.509148 6.986157 11.071274 2.768254 37 H 3.258455 6.386303 7.988151 10.144646 3.502288 38 H 3.791552 1.916486 4.050905 9.731591 1.934204 39 H 5.278619 3.543888 4.957974 11.531227 2.710532 40 H 7.585382 6.078149 5.814609 15.068672 4.730449 41 H 7.580972 5.304833 5.860221 13.994620 4.714271 42 H 6.409164 3.228296 2.153064 12.880776 4.017572 43 H 3.359310 7.332643 8.684086 7.744290 5.836398 44 H 7.096598 2.103238 2.150416 11.885267 4.960229 45 H 4.106561 8.293523 9.919502 5.634504 7.132974 46 H 2.453293 5.773231 7.930444 5.652441 4.839373 47 H 5.844900 9.692853 11.464278 3.494617 8.921486 48 H 4.846860 7.666426 9.813863 3.494415 7.240019 11 12 13 14 15 11 C 0.000000 12 C 2.546571 0.000000 13 C 2.526944 2.530210 0.000000 14 C 1.531202 3.906158 3.070897 0.000000 15 C 1.505932 2.910437 3.876164 2.488241 0.000000 16 C 3.157497 3.105808 1.396082 3.815554 4.490506 17 C 3.574609 3.638187 1.396970 3.634962 4.922746 18 C 3.675838 4.456321 5.914452 4.280028 2.220789 19 C 4.438625 4.407880 2.451890 4.835253 5.829058 20 C 4.748981 4.804723 2.442716 4.687919 6.175746 21 C 4.910209 2.534077 3.634394 6.129077 5.438894 22 C 3.914551 4.587925 6.198224 4.757100 2.438960 23 C 5.073803 5.089233 2.797869 5.178898 6.532001 24 C 4.942198 5.579485 7.052577 5.333848 3.584791 25 C 5.643942 3.479029 4.238026 6.573697 6.147156 26 C 6.171462 6.717357 8.347588 6.607100 4.730574 27 C 5.225284 5.832651 7.069164 5.383510 4.124370 28 C 7.363996 7.846533 9.452709 7.683736 5.978628 29 C 6.587927 7.101078 8.340137 6.655796 5.509907 30 C 7.548317 8.019383 9.454921 7.710015 6.309768 31 C 8.922902 9.341724 10.754543 9.016418 7.720287 32 H 1.094183 2.816095 2.634747 2.149650 2.107368 33 H 2.795926 1.092981 3.466900 4.149538 2.577378 34 H 2.768556 1.089857 2.829242 4.237387 3.133148 35 H 2.167293 4.190048 3.542963 1.090946 2.748049 36 H 2.172289 4.240082 2.696732 1.092995 3.443210 37 H 2.164283 4.703317 4.012035 1.093125 2.719187 38 H 3.223040 2.410337 2.732358 3.786556 3.752116 39 H 3.766757 3.870383 2.130987 3.653802 4.951811 40 H 5.147636 5.093293 3.427766 5.608632 6.468057 41 H 5.633608 5.711209 3.427699 5.397227 7.034018 42 H 5.104247 2.873995 3.944782 6.409417 5.626288 43 H 4.948696 5.465236 7.199704 5.797544 3.498946 44 H 6.490081 4.462075 5.035206 7.287598 6.982430 45 H 6.356841 6.892141 8.614103 6.911731 4.860327 46 H 4.574540 5.234048 6.224810 4.626801 3.718255 47 H 8.302608 8.748250 10.436072 8.657352 6.874694 48 H 7.051827 7.533238 8.590097 6.986668 6.140869 16 17 18 19 20 16 C 0.000000 17 C 2.372014 0.000000 18 C 6.647241 6.825730 0.000000 19 C 1.385340 2.783691 8.006353 0.000000 20 C 2.759495 1.391871 8.160471 2.425644 0.000000 21 C 3.782770 4.308670 6.827171 4.544641 4.997563 22 C 6.663268 7.301952 1.373783 8.016042 8.568007 23 C 2.368752 2.386216 8.654755 1.387122 1.386202 24 C 7.923309 7.807878 1.470195 9.274248 9.176271 25 C 4.911667 4.339860 7.250695 5.584305 5.074334 26 C 9.135715 9.166286 2.510800 10.500947 10.531369 27 C 8.126000 7.591527 2.482542 9.427177 8.962581 28 C 10.332749 10.162276 3.780196 11.690417 11.540203 29 C 9.447977 8.761249 3.762469 10.732024 10.121810 30 C 10.478625 9.986613 4.273420 11.801306 11.360221 31 C 11.824505 11.204848 5.702068 13.132726 12.568700 32 H 2.737592 3.858704 4.307460 3.969394 4.826076 33 H 4.140252 4.492230 3.631232 5.472103 5.749005 34 H 2.893843 4.122181 4.797800 4.169953 5.116854 35 H 4.551167 3.846433 4.097023 5.569506 4.994770 36 H 3.348811 3.009789 5.347031 4.130799 3.849206 37 H 4.528544 4.636895 4.296223 5.490559 5.580101 38 H 4.022526 2.898841 4.939254 5.077067 4.219647 39 H 3.352862 1.084100 6.619777 3.867731 2.148303 40 H 2.152978 3.867070 8.656632 1.083435 3.411841 41 H 3.843557 2.165831 8.929401 3.401658 1.084139 42 H 3.717216 4.803907 7.102154 4.407736 5.372548 43 H 7.581717 8.341173 2.220348 8.923730 9.593960 44 H 5.797557 4.889408 7.953474 6.366709 5.530289 45 H 9.257729 9.556713 2.744485 10.625596 10.896132 46 H 7.364917 6.633030 2.670722 8.621022 7.992365 47 H 11.263275 11.191817 4.655462 12.629785 12.568536 48 H 9.788221 8.844290 4.629971 11.017512 10.171541 21 22 23 24 25 21 C 0.000000 22 C 6.879184 0.000000 23 C 5.078306 8.855282 0.000000 24 C 7.818721 2.538376 9.810253 0.000000 25 C 2.091067 7.666018 5.631131 7.942349 0.000000 26 C 8.871454 3.026851 11.112092 1.403630 9.070334 27 C 7.972282 3.776110 9.771811 1.403136 7.739309 28 C 9.907011 4.410013 12.217925 2.425725 9.892767 29 C 9.107653 4.958078 11.007284 2.426547 8.683236 30 C 10.018879 5.218186 12.176055 2.803420 9.720945 31 C 11.243893 6.623126 13.447070 4.232088 10.796154 32 H 4.951429 4.211787 4.843957 5.688180 6.038407 33 H 3.198409 3.827170 6.132001 4.659291 3.871882 34 H 2.646952 4.616658 5.108423 6.061891 4.137878 35 H 6.409785 4.870093 5.727996 4.901009 6.525544 36 H 6.153972 5.781062 4.316633 6.398453 6.580667 37 H 7.010095 4.632787 5.933162 5.356831 7.592102 38 H 3.676370 5.673456 5.123534 5.632585 3.137512 39 H 4.686996 7.286759 3.372893 7.432883 4.274040 40 H 5.059350 8.515656 2.162716 9.988287 6.335863 41 H 5.778938 9.440650 2.145493 9.848998 5.536769 42 H 1.081169 6.947609 5.177382 8.208622 3.150646 43 H 7.614569 1.080680 9.826476 2.948043 8.471566 44 H 3.136825 8.483895 6.220859 8.504048 1.081501 45 H 9.031806 2.730420 11.354896 2.165209 9.458242 46 H 7.360552 4.041583 8.867551 2.147378 7.018503 47 H 10.764273 5.069549 13.207839 3.408696 10.811474 48 H 9.427402 5.899797 11.160864 3.409823 8.774821 26 27 28 29 30 26 C 0.000000 27 C 2.414917 0.000000 28 C 1.384957 2.789186 0.000000 29 C 2.790168 1.385896 2.427782 0.000000 30 C 2.412526 2.411824 1.403246 1.402079 0.000000 31 C 3.718276 3.718499 2.452984 2.452806 1.428669 32 H 6.806922 6.144252 8.075684 7.523523 8.394446 33 H 5.743142 4.967152 6.845616 6.206851 7.050473 34 H 7.092436 6.519149 8.312088 7.827316 8.642131 35 H 6.235426 4.695897 7.177577 5.882744 7.031259 36 H 7.689175 6.372434 8.750272 7.613395 8.722322 37 H 6.510882 5.556707 7.610293 6.807951 7.744863 38 H 6.959932 5.286767 7.816265 6.364752 7.561632 39 H 8.821055 7.037189 9.709276 8.114563 9.399748 40 H 11.155952 10.249767 12.394288 11.581974 12.595121 41 H 11.229449 9.504883 12.165548 10.586381 11.877859 42 H 9.191989 8.523912 10.307605 9.714743 10.550653 43 H 2.919850 4.321384 4.255078 5.321500 5.298584 44 H 9.631453 8.150124 10.341981 8.972239 10.043609 45 H 1.084919 3.404835 2.130523 3.874980 3.389019 46 H 3.393767 1.084116 3.873235 2.146994 3.397897 47 H 2.146667 3.873934 1.084757 3.410529 2.159832 48 H 3.875051 2.148290 3.410695 1.084891 2.158658 31 32 33 34 35 31 C 0.000000 32 H 9.794898 0.000000 33 H 8.368109 3.252866 0.000000 34 H 10.003392 2.607846 1.778924 0.000000 35 H 8.273431 3.059324 4.264862 4.749133 0.000000 36 H 10.002228 2.497018 4.716475 4.528015 1.776059 37 H 9.054466 2.473949 4.854610 4.878514 1.774161 38 H 8.729431 4.034668 2.601099 3.460827 3.491527 39 H 10.549269 4.319261 4.529634 4.581071 3.546196 40 H 13.953266 4.493800 6.150031 4.651504 6.438563 41 H 13.023502 5.806020 6.601823 6.116212 5.556865 42 H 11.821653 4.917036 3.580611 2.547277 6.846574 43 H 6.632799 5.144422 4.666668 5.397540 5.926806 44 H 11.021693 6.969041 4.767030 5.190098 7.119599 45 H 4.581520 6.837253 5.936136 7.105768 6.700197 46 H 4.596874 5.579784 4.488333 6.017976 3.838908 47 H 2.676131 8.952095 7.729073 9.148293 8.196880 48 H 2.675991 8.053792 6.703141 8.354423 6.099321 36 37 38 39 40 36 H 0.000000 37 H 1.772208 0.000000 38 H 3.989145 4.821589 0.000000 39 H 3.171054 4.712004 2.410881 0.000000 40 H 4.932098 6.133272 6.055899 4.951076 0.000000 41 H 4.521615 6.288752 4.767421 2.498642 4.300538 42 H 6.421930 7.188619 4.508188 5.358055 4.704217 43 H 6.816361 5.593651 6.667962 8.347305 9.355319 44 H 7.263981 8.337293 3.661431 4.657633 7.153539 45 H 7.998318 6.722921 7.479988 9.323528 11.191555 46 H 5.543686 4.946278 4.383201 6.022064 9.496293 47 H 9.735180 8.523516 8.843863 10.765629 13.295530 48 H 7.860366 7.221272 6.456545 8.091533 11.925445 41 42 43 44 45 41 H 0.000000 42 H 6.243653 0.000000 43 H 10.485774 7.610019 0.000000 44 H 5.803322 4.167822 9.291694 0.000000 45 H 11.665895 9.229506 2.257987 10.102298 0.000000 46 H 8.487775 7.977255 4.793623 7.403702 4.297994 47 H 13.215780 11.116951 4.703368 11.268102 2.452673 48 H 10.531791 10.124137 6.343228 8.944459 4.959839 46 47 48 46 H 0.000000 47 H 4.957989 0.000000 48 H 2.479421 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740664 0.0624300 0.0594839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.7482933782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000102 0.000099 -0.000157 Rot= 1.000000 -0.000036 -0.000009 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2265 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1347 327. Error on total polarization charges = 0.01042 SCF Done: E(RAPF) = -1794.20935273 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000051423 -0.000046322 0.000123465 2 9 0.000003422 0.000002879 0.000024017 3 9 0.000053697 0.000006425 0.000004285 4 8 -0.000057697 -0.000041274 0.000011614 5 7 0.000060645 -0.000080524 -0.000062643 6 7 -0.000058285 -0.000005980 -0.000035653 7 7 -0.000051385 -0.000039472 0.000033569 8 7 -0.000083158 0.000044232 0.000042827 9 7 0.000082158 0.000013227 -0.000019334 10 6 0.000043203 0.000095554 -0.000108330 11 6 0.000001811 -0.000055560 0.000068729 12 6 0.000003148 0.000009183 0.000075602 13 6 0.000008828 -0.000044804 0.000141979 14 6 0.000004214 0.000011048 0.000005440 15 6 0.000011288 0.000043892 -0.000136976 16 6 -0.000002695 0.000033636 -0.000104849 17 6 -0.000059265 -0.000006967 -0.000064003 18 6 0.000059172 -0.000010094 0.000037707 19 6 0.000036403 -0.000008677 0.000033916 20 6 0.000082172 0.000031233 -0.000011489 21 6 -0.000023747 0.000059695 -0.000005108 22 6 -0.000047576 0.000004298 -0.000045604 23 6 -0.000111773 -0.000015813 0.000008464 24 6 -0.000027968 0.000002116 0.000012647 25 6 0.000061172 0.000004865 0.000024588 26 6 -0.000013197 -0.000019005 0.000051840 27 6 0.000024441 0.000004230 -0.000042436 28 6 0.000068336 0.000001478 0.000015532 29 6 -0.000029973 0.000013776 -0.000055922 30 6 0.000024362 -0.000006064 0.000015647 31 6 -0.000133883 -0.000012521 0.000022051 32 1 -0.000007593 0.000029994 -0.000025251 33 1 -0.000003719 -0.000009800 0.000006045 34 1 0.000004096 0.000002089 -0.000011152 35 1 0.000008209 0.000000199 -0.000018160 36 1 0.000009233 0.000004418 0.000005808 37 1 -0.000003445 0.000009576 0.000001435 38 1 0.000027687 -0.000005099 0.000007267 39 1 -0.000006228 0.000000906 -0.000000394 40 1 -0.000005830 -0.000000369 0.000000462 41 1 -0.000009163 0.000003029 -0.000005943 42 1 0.000014194 -0.000021356 -0.000020677 43 1 -0.000007758 -0.000010934 0.000003421 44 1 -0.000001056 -0.000004906 0.000011923 45 1 0.000008324 0.000015570 -0.000025183 46 1 0.000007366 0.000002143 0.000005974 47 1 -0.000010210 -0.000004308 -0.000002382 48 1 -0.000003399 0.000000158 0.000005236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141979 RMS 0.000041896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107598 RMS 0.000020657 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= -9.52D-07 DEPred=-1.18D-06 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 4.2426D-01 3.1958D-02 Trust test= 8.06D-01 RLast= 1.07D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00181 0.00336 0.00383 0.00697 0.00726 Eigenvalues --- 0.00972 0.01162 0.01273 0.01488 0.01604 Eigenvalues --- 0.01688 0.01726 0.01784 0.01795 0.01982 Eigenvalues --- 0.02061 0.02065 0.02128 0.02135 0.02157 Eigenvalues --- 0.02170 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02266 Eigenvalues --- 0.02273 0.02386 0.02500 0.02507 0.02582 Eigenvalues --- 0.02896 0.03515 0.03831 0.04803 0.04944 Eigenvalues --- 0.05253 0.05527 0.05602 0.05678 0.05847 Eigenvalues --- 0.06601 0.07684 0.08342 0.09342 0.12808 Eigenvalues --- 0.14683 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16014 0.16060 0.16075 0.16252 0.17090 Eigenvalues --- 0.17192 0.18743 0.19046 0.21968 0.22306 Eigenvalues --- 0.22599 0.23206 0.23414 0.23717 0.24117 Eigenvalues --- 0.24271 0.24600 0.24760 0.24946 0.24998 Eigenvalues --- 0.25004 0.25089 0.25197 0.25696 0.25869 Eigenvalues --- 0.26719 0.27564 0.28850 0.29266 0.30139 Eigenvalues --- 0.31059 0.31708 0.33141 0.33537 0.34413 Eigenvalues --- 0.34449 0.34462 0.34547 0.34789 0.35093 Eigenvalues --- 0.35385 0.35399 0.35439 0.35471 0.35490 Eigenvalues --- 0.35528 0.35608 0.35774 0.35845 0.35965 Eigenvalues --- 0.36271 0.39934 0.41198 0.41587 0.42292 Eigenvalues --- 0.42849 0.43146 0.44748 0.45596 0.46072 Eigenvalues --- 0.46631 0.46696 0.47385 0.47492 0.47548 Eigenvalues --- 0.47984 0.48128 0.48495 0.49424 0.52114 Eigenvalues --- 0.52831 0.53715 0.55347 0.56675 0.60489 Eigenvalues --- 0.62892 0.65010 1.26469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.68778996D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89915 0.10770 0.34492 -0.23854 -0.16390 RFO-DIIS coefs: -0.02572 0.06635 -0.00586 0.01589 Iteration 1 RMS(Cart)= 0.00204392 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30641 0.00011 -0.00007 0.00029 0.00022 3.30663 R2 3.23561 -0.00004 0.00013 -0.00015 -0.00002 3.23559 R3 2.55504 0.00002 0.00004 0.00000 0.00005 2.55509 R4 2.53434 -0.00005 -0.00006 -0.00003 -0.00010 2.53424 R5 2.65718 -0.00004 0.00006 -0.00013 -0.00007 2.65710 R6 1.84702 -0.00001 0.00004 -0.00005 -0.00001 1.84701 R7 2.55400 -0.00006 0.00018 -0.00025 -0.00007 2.55393 R8 2.73992 -0.00001 0.00006 -0.00010 -0.00004 2.73988 R9 2.53598 0.00006 -0.00007 0.00015 0.00008 2.53606 R10 2.45494 -0.00002 -0.00006 0.00002 -0.00004 2.45490 R11 2.60289 0.00005 -0.00002 0.00008 0.00006 2.60295 R12 2.50143 0.00002 -0.00002 0.00003 0.00001 2.50144 R13 2.50287 0.00001 0.00005 -0.00007 -0.00003 2.50284 R14 2.55767 0.00004 -0.00005 0.00009 0.00004 2.55770 R15 2.19842 0.00008 -0.00004 0.00007 0.00003 2.19846 R16 2.95179 0.00002 0.00024 -0.00010 0.00014 2.95193 R17 2.92387 0.00002 0.00005 -0.00000 0.00004 2.92391 R18 2.90088 0.00000 -0.00008 0.00015 0.00006 2.90095 R19 2.89355 -0.00002 0.00002 -0.00002 0.00000 2.89355 R20 2.84580 -0.00001 0.00007 -0.00008 -0.00001 2.84579 R21 2.06771 -0.00002 0.00002 -0.00007 -0.00004 2.06766 R22 2.06543 -0.00001 -0.00000 0.00000 -0.00000 2.06543 R23 2.05953 -0.00001 0.00006 -0.00010 -0.00003 2.05950 R24 2.63821 -0.00006 -0.00001 -0.00004 -0.00005 2.63816 R25 2.63989 0.00007 -0.00006 0.00015 0.00009 2.63998 R26 2.06159 0.00002 -0.00005 0.00007 0.00002 2.06161 R27 2.06546 -0.00001 0.00003 -0.00006 -0.00003 2.06543 R28 2.06571 -0.00001 0.00001 -0.00003 -0.00002 2.06569 R29 2.61791 -0.00001 -0.00003 -0.00002 -0.00004 2.61787 R30 2.63026 -0.00004 0.00002 -0.00007 -0.00005 2.63021 R31 2.04865 -0.00000 0.00001 -0.00001 -0.00000 2.04865 R32 2.59607 -0.00001 -0.00002 0.00000 -0.00002 2.59605 R33 2.77827 -0.00000 0.00003 -0.00000 0.00003 2.77829 R34 2.62128 0.00002 0.00003 0.00002 0.00006 2.62134 R35 2.04740 0.00000 -0.00000 0.00001 0.00001 2.04741 R36 2.61954 0.00004 -0.00002 0.00007 0.00005 2.61959 R37 2.04873 0.00001 -0.00000 0.00003 0.00002 2.04875 R38 2.04311 -0.00002 0.00006 -0.00008 -0.00003 2.04308 R39 2.04219 -0.00000 0.00000 -0.00000 0.00000 2.04219 R40 2.65248 0.00003 -0.00005 0.00010 0.00004 2.65252 R41 2.65154 0.00004 0.00000 0.00010 0.00010 2.65164 R42 2.04374 -0.00001 0.00005 -0.00006 -0.00001 2.04373 R43 2.61719 0.00002 -0.00005 0.00004 -0.00000 2.61719 R44 2.05020 -0.00003 0.00005 -0.00009 -0.00004 2.05016 R45 2.61896 -0.00002 -0.00000 -0.00005 -0.00005 2.61891 R46 2.04868 -0.00001 0.00000 -0.00003 -0.00003 2.04865 R47 2.65175 0.00002 -0.00000 0.00006 0.00006 2.65181 R48 2.04989 -0.00001 0.00002 -0.00002 -0.00000 2.04989 R49 2.64954 0.00003 -0.00004 0.00008 0.00004 2.64958 R50 2.05015 -0.00001 0.00003 -0.00002 0.00001 2.05015 R51 2.69979 -0.00005 0.00005 -0.00013 -0.00008 2.69971 A1 1.56337 -0.00003 0.00008 -0.00014 -0.00006 1.56330 A2 1.86942 0.00002 0.00023 -0.00025 -0.00001 1.86940 A3 2.09783 0.00004 0.00018 -0.00006 0.00012 2.09794 A4 1.91031 -0.00003 -0.00014 0.00009 -0.00005 1.91026 A5 2.27465 -0.00001 -0.00002 -0.00002 -0.00005 2.27460 A6 1.95671 -0.00002 0.00014 -0.00013 0.00001 1.95671 A7 1.79359 0.00002 0.00044 -0.00042 0.00002 1.79361 A8 1.79197 -0.00007 0.00057 -0.00065 -0.00007 1.79190 A9 1.87338 -0.00001 0.00015 -0.00015 -0.00000 1.87338 A10 1.90440 0.00005 0.00009 0.00015 0.00024 1.90464 A11 1.93155 -0.00001 -0.00000 0.00004 0.00003 1.93158 A12 1.91941 -0.00004 0.00023 -0.00040 -0.00017 1.91925 A13 1.90854 0.00002 -0.00025 0.00015 -0.00010 1.90844 A14 1.92588 -0.00001 -0.00022 0.00021 -0.00001 1.92587 A15 1.94242 0.00001 -0.00014 0.00015 0.00001 1.94242 A16 1.97238 0.00001 0.00021 -0.00022 -0.00001 1.97237 A17 1.85485 -0.00002 0.00008 -0.00019 -0.00011 1.85473 A18 1.92023 -0.00003 0.00012 -0.00022 -0.00009 1.92014 A19 1.89870 0.00001 -0.00011 0.00020 0.00009 1.89880 A20 1.87144 0.00002 -0.00017 0.00030 0.00013 1.87157 A21 1.94727 0.00002 0.00018 -0.00016 0.00003 1.94729 A22 1.89194 0.00001 0.00003 0.00009 0.00012 1.89206 A23 1.87697 -0.00001 -0.00008 -0.00003 -0.00011 1.87686 A24 1.89594 -0.00000 -0.00007 0.00011 0.00004 1.89599 A25 1.94538 -0.00001 -0.00012 0.00004 -0.00008 1.94530 A26 1.90532 0.00000 0.00005 -0.00004 0.00001 1.90532 A27 2.14788 0.00003 -0.00017 0.00025 0.00009 2.14797 A28 2.10615 -0.00001 0.00009 -0.00013 -0.00003 2.10611 A29 2.02915 -0.00002 0.00007 -0.00013 -0.00005 2.02909 A30 1.92616 0.00002 -0.00019 0.00023 0.00003 1.92620 A31 1.93095 -0.00001 0.00000 -0.00003 -0.00002 1.93093 A32 1.91976 -0.00001 0.00007 -0.00013 -0.00006 1.91970 A33 1.89938 -0.00000 0.00003 -0.00000 0.00003 1.89941 A34 1.89623 -0.00000 0.00006 -0.00004 0.00002 1.89626 A35 1.89057 0.00001 0.00003 -0.00003 -0.00000 1.89057 A36 1.98170 0.00001 -0.00010 0.00010 -0.00000 1.98170 A37 2.10845 -0.00000 0.00009 -0.00006 0.00004 2.10849 A38 2.19264 -0.00001 0.00000 -0.00005 -0.00004 2.19260 A39 2.08309 -0.00001 -0.00006 0.00005 -0.00001 2.08308 A40 2.04194 -0.00002 0.00010 -0.00015 -0.00005 2.04189 A41 2.15815 0.00003 -0.00005 0.00011 0.00006 2.15821 A42 2.13455 0.00001 -0.00005 0.00007 0.00002 2.13457 A43 2.05662 0.00000 -0.00007 0.00004 -0.00003 2.05658 A44 2.09199 -0.00001 0.00012 -0.00011 0.00001 2.09200 A45 2.00037 -0.00000 -0.00002 -0.00001 -0.00002 2.00035 A46 2.07748 0.00001 -0.00002 0.00005 0.00003 2.07751 A47 2.20533 -0.00000 0.00004 -0.00005 -0.00001 2.20532 A48 2.04874 -0.00000 0.00002 -0.00001 0.00001 2.04875 A49 2.11039 0.00000 0.00002 0.00002 0.00004 2.11043 A50 2.12406 -0.00000 -0.00003 -0.00001 -0.00005 2.12401 A51 2.06641 0.00000 0.00002 -0.00000 0.00002 2.06643 A52 2.12107 0.00001 0.00002 0.00001 0.00003 2.12111 A53 2.09570 -0.00001 -0.00004 -0.00001 -0.00005 2.09565 A54 1.92699 0.00005 -0.00025 0.00032 0.00007 1.92706 A55 2.14440 -0.00005 0.00010 -0.00023 -0.00013 2.14428 A56 2.21177 -0.00000 0.00015 -0.00009 0.00006 2.21183 A57 1.92261 0.00004 -0.00009 0.00017 0.00008 1.92269 A58 2.10640 -0.00003 0.00012 -0.00018 -0.00006 2.10634 A59 2.25416 -0.00001 -0.00003 0.00001 -0.00002 2.25415 A60 2.06888 0.00002 -0.00002 0.00006 0.00004 2.06892 A61 2.08494 0.00000 0.00003 -0.00002 0.00001 2.08496 A62 2.12936 -0.00002 -0.00001 -0.00004 -0.00005 2.12931 A63 2.12513 -0.00001 0.00002 -0.00006 -0.00004 2.12509 A64 2.08598 -0.00000 -0.00003 0.00003 0.00000 2.08598 A65 2.07207 0.00001 0.00001 0.00003 0.00004 2.07211 A66 2.00188 0.00003 -0.00062 0.00066 0.00004 2.00192 A67 2.12295 -0.00002 0.00031 -0.00034 -0.00004 2.12291 A68 2.15834 -0.00002 0.00032 -0.00032 0.00000 2.15835 A69 2.10988 -0.00001 -0.00001 -0.00002 -0.00002 2.10985 A70 2.10126 0.00001 -0.00002 0.00008 0.00005 2.10132 A71 2.07202 -0.00001 0.00003 -0.00006 -0.00003 2.07199 A72 2.11051 0.00001 -0.00005 0.00005 0.00000 2.11051 A73 2.07401 -0.00001 -0.00006 0.00002 -0.00003 2.07398 A74 2.09866 -0.00000 0.00010 -0.00007 0.00003 2.09870 A75 2.09132 -0.00002 0.00006 -0.00011 -0.00005 2.09127 A76 2.09864 0.00000 0.00003 -0.00002 0.00000 2.09864 A77 2.09322 0.00002 -0.00009 0.00013 0.00004 2.09326 A78 2.09060 -0.00002 0.00008 -0.00013 -0.00006 2.09055 A79 2.09974 0.00001 -0.00000 0.00002 0.00002 2.09976 A80 2.09284 0.00001 -0.00007 0.00011 0.00004 2.09287 A81 2.09197 0.00004 -0.00009 0.00018 0.00009 2.09206 A82 2.09502 -0.00002 0.00004 -0.00010 -0.00006 2.09496 A83 2.09619 -0.00002 0.00006 -0.00008 -0.00003 2.09616 A84 3.14201 -0.00004 -0.00004 -0.00050 -0.00054 3.14147 A85 3.14102 0.00002 0.00011 0.00050 0.00061 3.14163 D1 0.00649 0.00001 0.00018 0.00023 0.00041 0.00691 D2 3.11972 0.00001 -0.00001 0.00010 0.00009 3.11982 D3 -0.00413 -0.00001 0.00003 -0.00040 -0.00037 -0.00450 D4 3.13244 -0.00000 0.00015 -0.00009 0.00006 3.13250 D5 -2.80593 0.00002 -0.00114 0.00090 -0.00025 -2.80617 D6 -0.72657 0.00000 -0.00073 0.00042 -0.00031 -0.72688 D7 1.39577 0.00001 -0.00094 0.00079 -0.00015 1.39563 D8 3.11263 0.00003 0.00063 0.00054 0.00117 3.11380 D9 -0.00144 0.00002 0.00019 0.00027 0.00046 -0.00098 D10 -0.98027 -0.00002 0.00068 -0.00055 0.00013 -0.98014 D11 1.10666 -0.00000 0.00073 -0.00045 0.00028 1.10693 D12 -3.11866 -0.00001 0.00077 -0.00047 0.00029 -3.11837 D13 2.12728 -0.00001 0.00122 -0.00021 0.00101 2.12829 D14 -2.06898 0.00000 0.00127 -0.00012 0.00116 -2.06782 D15 -0.01111 0.00000 0.00131 -0.00014 0.00117 -0.00994 D16 -0.00371 -0.00001 -0.00013 -0.00006 -0.00019 -0.00391 D17 -3.13812 -0.00001 -0.00011 -0.00017 -0.00028 -3.13841 D18 -3.11410 -0.00002 -0.00064 -0.00037 -0.00100 -3.11511 D19 0.03467 -0.00002 -0.00062 -0.00047 -0.00109 0.03358 D20 -0.00690 -0.00001 -0.00034 0.00001 -0.00033 -0.00723 D21 -3.11852 -0.00000 -0.00014 0.00015 0.00001 -3.11851 D22 0.00368 0.00000 0.00037 -0.00033 0.00004 0.00371 D23 -3.13418 0.00000 0.00003 0.00001 0.00005 -3.13413 D24 0.00622 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-3.07518 0.00001 0.00073 -0.00012 0.00060 -3.07458 D43 1.12344 -0.00000 0.00062 -0.00021 0.00041 1.12385 D44 -0.97653 0.00000 0.00067 -0.00025 0.00042 -0.97610 D45 -0.96828 0.00001 0.00043 -0.00007 0.00037 -0.96791 D46 -3.05284 -0.00001 0.00032 -0.00015 0.00017 -3.05267 D47 1.13038 -0.00000 0.00038 -0.00019 0.00019 1.13057 D48 -3.09955 -0.00001 0.00128 -0.00027 0.00101 -3.09853 D49 0.04725 -0.00001 0.00115 -0.00013 0.00102 0.04827 D50 1.12349 0.00000 0.00125 -0.00019 0.00105 1.12455 D51 -2.01289 0.00000 0.00111 -0.00005 0.00106 -2.01183 D52 -0.98990 0.00004 0.00125 0.00008 0.00133 -0.98857 D53 2.15690 0.00004 0.00112 0.00022 0.00133 2.15823 D54 1.12763 0.00000 0.00045 -0.00025 0.00020 1.12783 D55 -0.97553 -0.00000 0.00054 -0.00038 0.00016 -0.97537 D56 -3.06354 0.00001 0.00045 -0.00024 0.00021 -3.06333 D57 -1.07239 0.00001 0.00019 0.00009 0.00028 -1.07211 D58 3.10764 0.00000 0.00028 -0.00004 0.00024 3.10788 D59 1.01962 0.00001 0.00019 0.00010 0.00029 1.01992 D60 -3.11768 -0.00001 0.00040 -0.00028 0.00012 -3.11756 D61 1.06235 -0.00001 0.00048 -0.00040 0.00008 1.06243 D62 -1.02566 -0.00000 0.00040 -0.00026 0.00013 -1.02553 D63 1.93079 0.00000 -0.00030 0.00032 0.00002 1.93082 D64 -1.24279 -0.00000 -0.00051 0.00018 -0.00034 -1.24313 D65 -2.16944 0.00001 -0.00023 0.00018 -0.00005 -2.16949 D66 0.94016 -0.00000 -0.00045 0.00004 -0.00041 0.93975 D67 -0.10725 0.00001 -0.00040 0.00049 0.00009 -0.10716 D68 3.00235 0.00000 -0.00061 0.00034 -0.00027 3.00208 D69 -0.00098 0.00001 0.00015 -0.00010 0.00004 -0.00094 D70 3.14158 0.00000 -0.00009 0.00014 0.00006 -3.14155 D71 3.13562 0.00001 0.00028 -0.00024 0.00004 3.13566 D72 -0.00501 0.00000 0.00004 0.00001 0.00005 -0.00496 D73 3.14096 0.00000 -0.00002 0.00001 -0.00002 3.14094 D74 0.00782 0.00000 0.00005 -0.00010 -0.00005 0.00777 D75 0.00424 -0.00000 -0.00015 0.00014 -0.00001 0.00422 D76 -3.12891 -0.00000 -0.00007 0.00003 -0.00004 -3.12895 D77 -3.13846 -0.00001 -0.00016 0.00012 -0.00004 -3.13849 D78 0.00307 -0.00000 -0.00015 0.00014 -0.00001 0.00306 D79 0.00219 -0.00000 0.00007 -0.00012 -0.00005 0.00214 D80 -3.13946 0.00000 0.00008 -0.00010 -0.00002 -3.13948 D81 -0.00077 -0.00000 0.00014 -0.00017 -0.00003 -0.00080 D82 -3.14100 0.00000 0.00001 0.00001 0.00002 -3.14098 D83 3.13221 -0.00000 0.00006 -0.00006 0.00000 3.13221 D84 -0.00802 0.00000 -0.00007 0.00012 0.00005 -0.00797 D85 0.00127 0.00001 -0.00022 0.00050 0.00028 0.00155 D86 -3.13474 -0.00000 -0.00036 0.00016 -0.00020 -3.13495 D87 3.13880 0.00001 0.00014 0.00013 0.00027 3.13907 D88 0.00279 -0.00000 0.00000 -0.00021 -0.00021 0.00257 D89 -3.04577 -0.00001 -0.00069 -0.00098 -0.00166 -3.04743 D90 0.09641 -0.00002 -0.00058 -0.00116 -0.00174 0.09466 D91 0.10005 -0.00001 -0.00106 -0.00059 -0.00165 0.09840 D92 -3.04096 -0.00002 -0.00096 -0.00078 -0.00173 -3.04269 D93 -3.14137 -0.00000 0.00013 -0.00019 -0.00006 -3.14144 D94 0.00165 -0.00000 -0.00008 0.00009 0.00000 0.00165 D95 0.00028 -0.00001 0.00012 -0.00021 -0.00009 0.00019 D96 -3.13988 -0.00000 -0.00009 0.00007 -0.00003 -3.13991 D97 3.14071 0.00000 -0.00023 0.00033 0.00010 3.14081 D98 -0.00232 0.00000 -0.00002 0.00005 0.00003 -0.00229 D99 -0.00223 0.00000 -0.00010 0.00015 0.00005 -0.00218 D100 3.13793 -0.00000 0.00011 -0.00012 -0.00001 3.13791 D101 -3.13644 -0.00000 0.00005 -0.00020 -0.00015 -3.13659 D102 0.01235 -0.00001 0.00002 -0.00029 -0.00028 0.01207 D103 0.00457 -0.00000 -0.00006 -0.00001 -0.00007 0.00450 D104 -3.12982 -0.00000 -0.00009 -0.00011 -0.00020 -3.13003 D105 3.13746 0.00000 -0.00006 0.00018 0.00012 3.13758 D106 -0.00215 0.00000 -0.00006 0.00015 0.00010 -0.00206 D107 -0.00357 0.00000 0.00004 0.00000 0.00004 -0.00352 D108 3.14000 -0.00000 0.00005 -0.00003 0.00002 3.14002 D109 -0.00245 0.00000 0.00004 0.00002 0.00006 -0.00239 D110 -3.14057 -0.00000 -0.00001 -0.00000 -0.00001 -3.14058 D111 3.13207 0.00000 0.00007 0.00011 0.00019 3.13226 D112 -0.00606 0.00000 0.00002 0.00009 0.00012 -0.00594 D113 0.00045 0.00000 -0.00001 0.00000 -0.00000 0.00045 D114 -3.13980 -0.00000 0.00000 -0.00002 -0.00002 -3.13981 D115 3.14004 0.00000 -0.00001 0.00003 0.00002 3.14006 D116 -0.00021 0.00000 -0.00000 0.00001 0.00000 -0.00020 D117 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D118 -3.14102 -0.00000 -0.00006 0.00002 -0.00005 -3.14106 D119 3.13738 0.00000 0.00004 0.00001 0.00005 3.13744 D120 -0.00288 0.00000 -0.00001 0.00004 0.00002 -0.00286 D121 0.00174 -0.00000 -0.00001 -0.00000 -0.00001 0.00173 D122 -3.14118 -0.00000 0.00005 -0.00003 0.00002 -3.14116 D123 -3.14119 0.00000 -0.00002 0.00002 0.00000 -3.14118 D124 -0.00093 0.00000 0.00004 -0.00000 0.00003 -0.00089 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.009655 0.000006 NO RMS Displacement 0.002044 0.000004 NO Predicted change in Energy=-3.804918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752057 -1.704197 2.573968 2 9 0 -3.570497 -1.127946 1.738684 3 9 0 -7.009173 -1.120058 -1.434266 4 8 0 -0.870928 0.277510 -1.261272 5 7 0 -2.127684 2.044320 0.714036 6 7 0 1.549446 -1.019868 0.237052 7 7 0 -1.820432 2.737318 -0.404829 8 7 0 -3.480048 3.766556 0.721155 9 7 0 8.652298 0.950002 -1.668388 10 6 0 -1.560084 -0.213383 -0.138263 11 6 0 -0.887345 -1.563635 0.267167 12 6 0 -1.436297 0.806790 1.018439 13 6 0 -3.037070 -0.462007 -0.474822 14 6 0 -0.806589 -2.523943 -0.922735 15 6 0 0.477856 -1.381558 0.876174 16 6 0 -3.969069 -0.902955 0.466408 17 6 0 -3.516924 -0.257199 -1.770757 18 6 0 2.652075 -0.968541 1.060988 19 6 0 -5.304264 -1.131201 0.176136 20 6 0 -4.848580 -0.472698 -2.113523 21 6 0 -3.118160 2.669557 1.369068 22 6 0 2.405157 -1.308093 2.369034 23 6 0 -5.721202 -0.906568 -1.127663 24 6 0 3.947761 -0.565924 0.494760 25 6 0 -2.661611 3.758252 -0.356803 26 6 0 5.128356 -0.600795 1.253190 27 6 0 4.015217 -0.133351 -0.838381 28 6 0 6.338430 -0.211786 0.703190 29 6 0 5.220338 0.257311 -1.400251 30 6 0 6.391708 0.221278 -0.630526 31 6 0 7.637632 0.622961 -1.202626 32 1 0 -1.528348 -2.007026 1.035090 33 1 0 -0.378084 1.031857 1.173791 34 1 0 -1.858099 0.413919 1.943363 35 1 0 -0.152569 -2.116987 -1.695282 36 1 0 -1.798104 -2.690125 -1.351552 37 1 0 -0.406500 -3.488102 -0.598349 38 1 0 -1.069727 1.232290 -1.325930 39 1 0 -2.812134 0.073797 -2.525066 40 1 0 -5.990235 -1.471798 0.942481 41 1 0 -5.207461 -0.310284 -3.123578 42 1 0 -3.531407 2.301093 2.297699 43 1 0 3.088250 -1.342186 3.205752 44 1 0 -2.675650 4.518319 -1.126044 45 1 0 5.109242 -0.940812 2.283253 46 1 0 3.104681 -0.107138 -1.426183 47 1 0 7.244642 -0.243780 1.298546 48 1 0 5.260726 0.591630 -2.431558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440072 0.000000 3 F 8.754647 4.678907 0.000000 4 O 4.611974 4.273489 6.297712 0.000000 5 N 5.079728 3.632476 6.201405 2.933069 0.000000 6 N 2.562286 5.336703 8.720854 3.128319 4.810203 7 N 5.934475 4.753697 6.546917 2.772310 1.351484 8 N 7.160500 4.999969 6.401528 4.786539 2.189757 9 N 9.351800 12.857788 15.799419 9.555618 11.094210 10 C 3.863252 2.898468 5.673999 1.406079 2.479074 11 C 2.833501 3.091034 6.369334 2.392950 3.841286 12 C 3.676088 2.969303 6.386349 2.407667 1.449882 13 C 5.019526 2.372262 4.138981 2.420239 2.919254 14 C 3.915136 4.083031 6.380016 2.822568 5.029249 15 C 1.749795 4.146975 7.839778 3.023310 4.307177 16 C 5.231905 1.352097 3.591926 3.738562 3.484027 17 C 6.260561 3.616247 3.612970 2.747141 3.660761 18 C 2.537787 6.261396 9.979427 4.399669 5.660725 19 C 6.538880 2.333991 2.345258 4.868786 4.523708 20 C 7.406503 4.111245 2.355553 4.136527 4.661946 21 C 5.963228 3.842168 6.112270 4.206023 1.342025 22 C 1.712202 6.011508 10.155297 5.140622 5.875742 23 C 7.499424 3.590332 1.341064 4.994502 5.001296 24 C 3.978856 7.641166 11.139237 5.197576 6.616078 25 C 7.076786 5.393706 6.622699 4.017483 2.090296 26 C 4.702547 8.728324 12.442334 6.563944 7.741928 27 C 4.975932 8.073013 11.084487 4.921591 6.699812 28 C 6.077389 10.004920 13.548143 7.488216 8.761577 29 C 6.293446 9.436664 12.306878 6.092885 7.852200 30 C 6.766232 10.328557 13.491805 7.290191 8.815406 31 C 8.190816 11.719178 14.751972 8.515773 10.052625 32 H 2.767688 2.331995 6.076502 3.305236 4.108003 33 H 3.274707 3.895555 7.443390 2.596434 2.073055 34 H 3.420087 2.313341 6.347836 3.356009 2.059643 35 H 4.383519 4.944952 6.933615 2.537326 5.198304 36 H 4.783835 3.889902 5.443086 3.110412 5.175929 37 H 3.819446 4.587258 7.064112 3.851622 5.940751 38 H 5.210668 4.606129 6.389233 0.977398 2.437238 39 H 6.470306 4.494314 4.497807 2.325286 3.852689 40 H 6.940768 2.570468 2.609767 5.841567 5.228248 41 H 8.361870 5.195172 2.599168 4.755965 5.454949 42 H 5.870838 3.474526 6.142207 4.882551 2.131750 43 H 2.447039 6.821810 11.114722 6.184885 6.699480 44 H 8.009930 6.394351 7.117986 4.610832 3.131586 45 H 4.433096 8.698819 12.677069 7.057649 7.984145 46 H 4.907814 7.457642 10.164453 3.997577 6.048715 47 H 6.775926 10.860142 14.539854 8.525661 9.665276 48 H 7.117177 9.916569 12.428793 6.250234 8.160495 6 7 8 9 10 6 N 0.000000 7 N 5.087685 0.000000 8 N 6.959886 2.254217 0.000000 9 N 7.613251 10.699026 12.682142 0.000000 10 C 3.234263 2.974134 4.501641 10.391703 0.000000 11 C 2.496906 4.452014 5.944674 10.053335 1.562092 12 C 3.586351 2.429031 3.609087 10.441231 1.547267 13 C 4.674837 3.423564 4.416711 11.834682 1.535114 14 C 3.026260 5.383027 7.029946 10.104199 2.553789 15 C 1.299078 4.887560 6.495546 8.873132 2.558694 16 C 5.524516 4.315933 4.701954 12.934052 2.577663 17 C 5.502823 3.702834 4.733032 12.229382 2.548760 18 C 1.377424 5.990437 7.754970 6.865346 4.444181 19 C 6.854885 5.238325 5.254792 14.230928 3.867832 20 C 6.838079 4.732179 5.280109 13.582928 3.844880 21 C 6.056391 2.198955 1.324447 12.277080 3.607075 22 C 2.315311 6.474200 7.943752 7.773451 4.817475 23 C 7.398487 5.386687 5.502634 14.502991 4.332935 24 C 2.454464 6.707662 8.601976 5.395360 5.555300 25 C 6.396569 1.323705 1.353478 11.730774 4.127348 26 C 3.743896 7.885283 9.667546 4.833089 6.842621 27 C 2.832401 6.517938 8.591881 4.833745 5.619657 28 C 4.879001 8.745968 10.593868 3.511142 7.943209 29 C 4.217511 7.530853 9.618309 3.511420 6.912907 30 C 5.073523 8.591894 10.575803 2.592000 7.978862 31 C 6.468197 9.724298 11.712640 1.163373 9.296791 32 H 3.329288 4.966637 6.102617 10.940675 2.143577 33 H 2.966889 2.735143 4.160004 9.467443 2.160841 34 H 4.071684 3.303575 3.919781 11.126571 2.194422 35 H 2.799007 5.292571 7.178256 9.323778 2.833569 36 H 4.064420 5.509439 6.986685 11.070764 2.768208 37 H 3.258189 6.386901 7.988607 10.144140 3.502316 38 H 3.791464 1.917575 4.052494 9.732150 1.934159 39 H 5.277194 3.545874 4.961908 11.529737 2.710522 40 H 7.586084 6.076114 5.812949 15.069358 4.730524 41 H 7.579785 5.305793 5.864005 13.992814 4.714325 42 H 6.410157 3.228217 2.153070 12.884019 4.017787 43 H 3.359313 7.333063 8.684181 7.744030 5.836406 44 H 7.097956 2.103215 2.150430 11.889047 4.960766 45 H 4.106743 8.293059 9.918436 5.634171 7.132518 46 H 2.453198 5.778480 7.935693 5.652634 4.840460 47 H 5.845027 9.693503 11.464517 3.494182 8.921241 48 H 4.846855 7.671663 9.819414 3.494800 7.240904 11 12 13 14 15 11 C 0.000000 12 C 2.546503 0.000000 13 C 2.526945 2.530247 0.000000 14 C 1.531202 3.906210 3.070383 0.000000 15 C 1.505927 2.910857 3.876270 2.488156 0.000000 16 C 3.158040 3.105301 1.396056 3.815573 4.491337 17 C 3.574156 3.638777 1.397015 3.633618 4.922265 18 C 3.675838 4.457398 5.914530 4.279812 2.220803 19 C 4.438971 4.407545 2.451884 4.834907 5.829721 20 C 4.748600 4.805200 2.442748 4.686498 6.175373 21 C 4.910259 2.534069 3.634997 6.129288 5.439284 22 C 3.914552 4.588421 6.198485 4.757032 2.438958 23 C 5.073801 5.089377 2.797928 5.177965 6.532174 24 C 4.942214 5.580920 7.052571 5.333570 3.584826 25 C 5.644452 3.479053 4.238571 6.574752 6.147694 26 C 6.171545 6.717967 8.347424 6.607324 4.730633 27 C 5.225233 5.835294 7.069296 5.382551 4.124396 28 C 7.364064 7.847501 9.452530 7.683814 5.978680 29 C 6.587862 7.103716 8.340181 6.654867 5.509913 30 C 7.548270 8.021196 9.454786 7.709547 6.309744 31 C 8.922821 9.343614 10.754354 9.015887 7.720227 32 H 1.094160 2.815371 2.634988 2.149702 2.107444 33 H 2.796050 1.092980 3.466953 4.150031 2.577942 34 H 2.768162 1.089839 2.829283 4.236889 3.133579 35 H 2.167325 4.190550 3.542432 1.090956 2.747850 36 H 2.172259 4.239832 2.695960 1.092978 3.443124 37 H 2.164232 4.703253 4.011534 1.093114 2.719160 38 H 3.223107 2.410704 2.732300 3.786964 3.751864 39 H 3.765973 3.871257 2.131004 3.652112 4.950810 40 H 5.148201 5.092748 3.427770 5.608585 6.469061 41 H 5.633067 5.711903 3.427758 5.395523 7.033383 42 H 5.103944 2.873835 3.945373 6.409119 5.626441 43 H 4.948704 5.465708 7.200061 5.797476 3.498948 44 H 6.490704 4.462090 5.035709 7.288908 6.982982 45 H 6.357010 6.891876 8.613864 6.912433 4.860439 46 H 4.574395 5.237549 6.225120 4.625196 3.718226 47 H 8.302709 8.748763 10.435807 8.657688 6.874760 48 H 7.051741 7.536504 8.590249 6.985388 6.140880 16 17 18 19 20 16 C 0.000000 17 C 2.371991 0.000000 18 C 6.648110 6.825052 0.000000 19 C 1.385316 2.783677 8.007044 0.000000 20 C 2.759475 1.391846 8.159853 2.425657 0.000000 21 C 3.781757 4.310849 6.828344 4.543996 4.999656 22 C 6.664449 7.301595 1.373771 8.017186 8.567840 23 C 2.368765 2.386229 8.654814 1.387152 1.386229 24 C 7.924051 7.807009 1.470210 9.274752 9.175371 25 C 4.910598 4.342197 7.251756 5.583404 5.076400 26 C 9.136382 9.165325 2.510807 10.501474 10.530452 27 C 8.126720 7.590640 2.482600 9.427496 8.961475 28 C 10.333359 10.161224 3.780200 11.690827 11.539113 29 C 9.448589 8.760236 3.762498 10.732205 10.120512 30 C 10.479163 9.985492 4.273376 11.801511 11.358915 31 C 11.824957 11.203642 5.701983 13.132812 12.567247 32 H 2.738520 3.858640 4.307558 3.970191 4.826164 33 H 4.139935 4.492699 3.632655 5.471873 5.749387 34 H 2.893397 4.122716 4.799110 4.169717 5.117361 35 H 4.551093 3.844917 4.096582 5.569016 4.993108 36 H 3.348439 3.008189 5.346802 4.130040 3.847464 37 H 4.528641 4.635516 4.296099 5.490255 5.578573 38 H 4.022180 2.899176 4.938912 5.076771 4.219835 39 H 3.352828 1.084098 6.618446 3.867716 2.148287 40 H 2.152984 3.867063 8.657762 1.083442 3.411852 41 H 3.843550 2.165839 8.928393 3.401674 1.084152 42 H 3.716328 4.805976 7.103197 4.407346 5.374731 43 H 7.583051 8.340932 2.220331 8.925098 9.593953 44 H 5.796469 4.891725 7.954458 6.365718 5.532359 45 H 9.258407 9.555787 2.744517 10.626256 10.895365 46 H 7.365674 6.632262 2.670747 8.621281 7.991271 47 H 11.263848 11.190715 4.655468 12.630216 12.567443 48 H 9.788825 8.843320 4.630019 11.017587 10.170152 21 22 23 24 25 21 C 0.000000 22 C 6.879583 0.000000 23 C 5.079189 8.855836 0.000000 24 C 7.820486 2.538375 9.810053 0.000000 25 C 2.091011 7.666171 5.631684 7.944020 0.000000 26 C 8.872072 3.026747 11.111925 1.403652 9.070665 27 C 7.975851 3.776219 9.771356 1.403188 7.743160 28 C 9.908211 4.409939 12.217589 2.425728 9.893712 29 C 9.111455 4.958149 11.006644 2.426568 8.687375 30 C 10.021479 5.218134 12.175458 2.803361 9.723564 31 C 11.246744 6.623030 13.446321 4.231987 10.799068 32 H 4.950705 4.211933 4.844433 5.688277 6.038219 33 H 3.198158 3.827584 6.132136 4.661215 3.871749 34 H 2.646785 4.617562 5.108664 6.063543 4.137748 35 H 6.410614 4.869799 5.726865 4.900488 6.527269 36 H 6.153902 5.781019 4.315310 6.398129 6.581545 37 H 7.010035 4.632841 5.932162 5.356640 7.592991 38 H 3.677612 5.672841 5.123499 5.632377 3.139074 39 H 4.689979 7.285736 3.372911 7.431337 4.277760 40 H 5.057827 8.517304 2.162720 9.989236 6.334138 41 H 5.781738 9.440146 2.145497 9.847630 5.539800 42 H 1.081154 6.947956 5.178552 8.210257 3.150594 43 H 7.614921 1.080682 9.827242 2.948020 8.471550 44 H 3.136769 8.483940 6.221317 8.505652 1.081494 45 H 9.031094 2.730262 11.354913 2.165246 9.457128 46 H 7.365271 4.041695 8.867041 2.147391 7.023883 47 H 10.764765 5.069450 13.207531 3.408706 10.811581 48 H 9.432299 5.899907 11.160084 3.409860 8.780405 26 27 28 29 30 26 C 0.000000 27 C 2.415006 0.000000 28 C 1.384957 2.789250 0.000000 29 C 2.790261 1.385868 2.427889 0.000000 30 C 2.412519 2.411779 1.403275 1.402099 0.000000 31 C 3.718208 3.718410 2.452930 2.452767 1.428627 32 H 6.807112 6.144238 8.075843 7.523488 8.394457 33 H 5.743931 4.970678 6.846874 6.210309 7.052849 34 H 7.093416 6.521768 8.313401 7.829978 8.644151 35 H 6.235423 4.694628 7.177432 5.881536 7.030558 36 H 7.689333 6.371431 8.750275 7.612377 8.721764 37 H 6.511480 5.555497 7.610672 6.806796 7.744428 38 H 6.959045 5.287659 7.815592 6.365613 7.561663 39 H 8.819392 7.035661 9.707524 8.112921 9.397965 40 H 11.156983 10.250463 12.395196 11.582537 12.595768 41 H 11.228073 9.503222 12.163941 10.584471 11.875967 42 H 9.192576 8.527194 10.308768 9.718277 10.553120 43 H 2.919622 4.321523 4.254914 5.321602 5.298517 44 H 9.631646 8.154047 10.342806 8.976525 10.046247 45 H 1.084900 3.404921 2.130488 3.875054 3.388994 46 H 3.393818 1.084100 3.873282 2.146975 3.397863 47 H 2.146667 3.873995 1.084754 3.410631 2.159883 48 H 3.875147 2.148279 3.410802 1.084894 2.158703 31 32 33 34 35 31 C 0.000000 32 H 9.794866 0.000000 33 H 8.370559 3.252254 0.000000 34 H 10.005492 2.606660 1.778913 0.000000 35 H 8.272682 3.059377 4.265871 4.749111 0.000000 36 H 10.001592 2.497088 4.716669 4.527157 1.776069 37 H 9.053952 2.473914 4.855030 4.877828 1.774176 38 H 8.729525 4.034590 2.601375 3.461147 3.492170 39 H 10.547419 4.318870 4.530345 4.581781 3.544200 40 H 13.953791 4.494829 6.149637 4.651047 6.438354 41 H 13.021422 5.805973 6.602394 6.116910 5.554830 42 H 11.824375 4.915925 3.580164 2.546946 6.846887 43 H 6.632683 5.144585 4.666949 5.398509 5.926496 44 H 11.024676 6.968998 4.766914 5.189966 7.121605 45 H 4.581429 6.837568 5.935746 7.105961 6.700656 46 H 4.596811 5.579641 4.492975 6.021173 3.836871 47 H 2.676106 8.952307 7.729732 9.149221 8.196990 48 H 2.675994 8.053706 6.707348 8.357583 6.097743 36 37 38 39 40 36 H 0.000000 37 H 1.772186 0.000000 38 H 3.989552 4.821965 0.000000 39 H 3.169330 4.710247 2.411641 0.000000 40 H 4.931619 6.133330 6.055508 4.951067 0.000000 41 H 4.519672 6.286854 4.767800 2.498665 4.300544 42 H 6.421341 7.187970 4.509201 5.360715 4.702888 43 H 6.816334 5.593694 6.667296 8.346364 9.357248 44 H 7.265164 8.338482 3.662913 4.661510 7.151697 45 H 7.998959 6.724265 7.478519 9.321886 11.192767 46 H 5.542083 4.944149 4.385180 6.020712 9.496861 47 H 9.735444 8.524307 8.842816 10.763810 13.296495 48 H 7.858970 7.219578 6.458134 8.089991 11.925854 41 42 43 44 45 41 H 0.000000 42 H 6.246494 0.000000 43 H 10.485421 7.610380 0.000000 44 H 5.806515 4.167784 9.291529 0.000000 45 H 11.664723 9.228812 2.257547 10.100989 0.000000 46 H 8.486113 7.981512 4.793791 7.409262 4.298046 47 H 13.214177 11.117459 4.703140 11.268026 2.452638 48 H 10.529733 10.128659 6.343387 8.950381 4.959917 46 47 48 46 H 0.000000 47 H 4.958034 0.000000 48 H 2.479433 4.306682 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740073 0.0624146 0.0594864 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6608707063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000006 0.000093 -0.000124 Rot= 1.000000 -0.000035 -0.000000 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1640 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2766. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3494 1398. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935307 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000034494 -0.000001942 0.000082915 2 9 0.000003748 -0.000011698 0.000011070 3 9 0.000019531 0.000004373 -0.000000812 4 8 -0.000060518 0.000012104 0.000012593 5 7 0.000010953 -0.000040857 -0.000057734 6 7 -0.000039168 0.000012264 -0.000015924 7 7 0.000022200 0.000004622 0.000053613 8 7 -0.000036187 0.000044251 0.000046602 9 7 0.000037647 0.000028583 -0.000017252 10 6 0.000023271 0.000042695 -0.000053496 11 6 0.000000276 -0.000016507 0.000028740 12 6 -0.000008468 -0.000008567 0.000032419 13 6 0.000008543 -0.000018641 0.000099348 14 6 0.000002582 0.000012577 0.000014422 15 6 0.000009914 0.000006650 -0.000102732 16 6 0.000019827 0.000025034 -0.000070616 17 6 -0.000030099 -0.000004484 -0.000034123 18 6 0.000049173 0.000011457 0.000023880 19 6 -0.000005017 -0.000005590 0.000000248 20 6 0.000050370 0.000020007 -0.000010813 21 6 0.000001535 0.000023926 0.000008778 22 6 -0.000033731 -0.000026416 -0.000036205 23 6 -0.000049577 -0.000014217 0.000028420 24 6 -0.000029441 0.000000890 -0.000004232 25 6 0.000006690 -0.000046548 -0.000032501 26 6 -0.000021746 -0.000011192 0.000021043 27 6 0.000010733 -0.000014822 0.000009140 28 6 0.000050335 0.000011145 -0.000011578 29 6 -0.000009120 0.000013043 -0.000033460 30 6 0.000000759 0.000009680 0.000013822 31 6 -0.000048345 -0.000043613 0.000020569 32 1 -0.000019745 0.000013291 -0.000010142 33 1 -0.000002065 -0.000001207 0.000000637 34 1 0.000012459 -0.000001745 -0.000005098 35 1 0.000004672 -0.000000340 -0.000012549 36 1 0.000003728 -0.000000622 -0.000000452 37 1 0.000003195 0.000002586 -0.000002927 38 1 0.000019731 -0.000024011 0.000010691 39 1 -0.000004982 0.000004868 -0.000001570 40 1 0.000000685 0.000000891 -0.000000150 41 1 -0.000002647 0.000003273 0.000000752 42 1 0.000006960 -0.000014687 -0.000006712 43 1 -0.000008495 -0.000012128 0.000001120 44 1 -0.000001055 0.000001222 0.000011143 45 1 0.000006221 0.000009413 -0.000014823 46 1 -0.000001921 0.000002512 0.000000711 47 1 -0.000007792 -0.000001879 -0.000005833 48 1 -0.000000111 0.000000357 0.000009057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102732 RMS 0.000026320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067355 RMS 0.000012761 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= -3.42D-07 DEPred=-3.80D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 6.32D-03 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00190 0.00341 0.00396 0.00694 0.00723 Eigenvalues --- 0.00959 0.01075 0.01277 0.01489 0.01618 Eigenvalues --- 0.01687 0.01749 0.01785 0.01868 0.02006 Eigenvalues --- 0.02059 0.02068 0.02128 0.02133 0.02157 Eigenvalues --- 0.02168 0.02171 0.02172 0.02182 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02390 0.02498 0.02508 0.02690 Eigenvalues --- 0.02913 0.03806 0.04426 0.04807 0.04977 Eigenvalues --- 0.05405 0.05600 0.05652 0.05692 0.05873 Eigenvalues --- 0.06634 0.07725 0.08223 0.09343 0.12829 Eigenvalues --- 0.14666 0.15931 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16009 0.16036 0.16090 0.16254 0.16922 Eigenvalues --- 0.17140 0.18589 0.19095 0.21967 0.22279 Eigenvalues --- 0.22585 0.23126 0.23347 0.23609 0.24045 Eigenvalues --- 0.24175 0.24615 0.24714 0.24945 0.24996 Eigenvalues --- 0.24998 0.25140 0.25323 0.25726 0.25960 Eigenvalues --- 0.26743 0.27541 0.28529 0.29145 0.30654 Eigenvalues --- 0.31144 0.31755 0.33111 0.33585 0.34425 Eigenvalues --- 0.34448 0.34494 0.34562 0.34790 0.35084 Eigenvalues --- 0.35364 0.35399 0.35422 0.35476 0.35491 Eigenvalues --- 0.35529 0.35609 0.35838 0.35863 0.36009 Eigenvalues --- 0.36216 0.40013 0.41103 0.41575 0.42301 Eigenvalues --- 0.42820 0.42975 0.44600 0.45403 0.46199 Eigenvalues --- 0.46393 0.46640 0.47413 0.47462 0.47527 Eigenvalues --- 0.48026 0.48108 0.48833 0.49828 0.52075 Eigenvalues --- 0.52941 0.53756 0.55262 0.56557 0.60401 Eigenvalues --- 0.62662 0.64984 1.26036 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.72484530D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16439 0.20926 -0.19504 -0.25674 -0.04109 RFO-DIIS coefs: 0.03439 0.03874 0.01134 0.01470 0.02006 Iteration 1 RMS(Cart)= 0.00131027 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30663 0.00007 0.00022 0.00006 0.00028 3.30692 R2 3.23559 -0.00003 0.00009 -0.00015 -0.00007 3.23553 R3 2.55509 0.00001 0.00011 -0.00006 0.00005 2.55514 R4 2.53424 -0.00002 -0.00017 0.00008 -0.00009 2.53415 R5 2.65710 -0.00004 -0.00013 0.00002 -0.00011 2.65700 R6 1.84701 -0.00003 -0.00000 -0.00004 -0.00004 1.84698 R7 2.55393 -0.00004 -0.00001 -0.00007 -0.00007 2.55386 R8 2.73988 -0.00002 -0.00012 0.00006 -0.00006 2.73982 R9 2.53606 0.00002 0.00012 -0.00005 0.00007 2.53613 R10 2.45490 -0.00001 -0.00010 0.00005 -0.00004 2.45486 R11 2.60295 0.00003 0.00006 0.00003 0.00008 2.60304 R12 2.50144 -0.00000 -0.00001 0.00001 -0.00000 2.50143 R13 2.50284 0.00001 -0.00011 0.00011 0.00000 2.50285 R14 2.55770 0.00004 0.00003 0.00004 0.00007 2.55777 R15 2.19846 0.00005 0.00001 0.00003 0.00004 2.19850 R16 2.95193 -0.00001 0.00033 -0.00025 0.00009 2.95201 R17 2.92391 -0.00001 0.00006 -0.00006 -0.00000 2.92391 R18 2.90095 -0.00001 0.00021 -0.00020 0.00000 2.90095 R19 2.89355 -0.00001 0.00010 -0.00012 -0.00002 2.89353 R20 2.84579 -0.00001 0.00002 -0.00004 -0.00003 2.84576 R21 2.06766 0.00000 -0.00006 0.00004 -0.00003 2.06764 R22 2.06543 -0.00000 0.00001 -0.00001 -0.00000 2.06543 R23 2.05950 -0.00001 -0.00005 0.00001 -0.00003 2.05946 R24 2.63816 -0.00004 0.00001 -0.00011 -0.00010 2.63807 R25 2.63998 0.00003 0.00010 0.00000 0.00010 2.64007 R26 2.06161 0.00001 0.00000 0.00002 0.00002 2.06163 R27 2.06543 -0.00000 -0.00004 0.00001 -0.00003 2.06540 R28 2.06569 0.00000 -0.00003 0.00002 -0.00001 2.06568 R29 2.61787 0.00001 -0.00008 0.00006 -0.00001 2.61785 R30 2.63021 -0.00003 -0.00005 -0.00002 -0.00007 2.63014 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59605 -0.00000 -0.00005 0.00003 -0.00002 2.59603 R33 2.77829 -0.00001 0.00007 -0.00008 -0.00001 2.77829 R34 2.62134 -0.00001 0.00009 -0.00007 0.00002 2.62136 R35 2.04741 -0.00000 0.00002 -0.00002 0.00001 2.04741 R36 2.61959 0.00003 0.00004 0.00003 0.00007 2.61967 R37 2.04875 0.00000 0.00004 -0.00002 0.00002 2.04877 R38 2.04308 -0.00001 -0.00001 -0.00002 -0.00002 2.04306 R39 2.04219 -0.00000 0.00002 -0.00002 -0.00000 2.04219 R40 2.65252 0.00001 0.00002 0.00002 0.00004 2.65256 R41 2.65164 -0.00001 0.00018 -0.00013 0.00005 2.65169 R42 2.04373 -0.00000 -0.00001 -0.00000 -0.00001 2.04372 R43 2.61719 0.00003 -0.00006 0.00010 0.00004 2.61723 R44 2.05016 -0.00002 -0.00000 -0.00005 -0.00005 2.05012 R45 2.61891 0.00000 -0.00009 0.00006 -0.00003 2.61888 R46 2.04865 0.00000 -0.00005 0.00003 -0.00002 2.04864 R47 2.65181 -0.00001 0.00011 -0.00009 0.00002 2.65182 R48 2.04989 -0.00001 0.00002 -0.00004 -0.00002 2.04987 R49 2.64958 0.00001 0.00004 0.00000 0.00004 2.64962 R50 2.05015 -0.00001 0.00004 -0.00006 -0.00001 2.05014 R51 2.69971 -0.00002 -0.00007 0.00000 -0.00007 2.69965 A1 1.56330 -0.00001 -0.00002 -0.00005 -0.00008 1.56323 A2 1.86940 0.00001 -0.00003 0.00008 0.00005 1.86945 A3 2.09794 -0.00001 0.00002 0.00007 0.00008 2.09803 A4 1.91026 0.00000 0.00005 -0.00010 -0.00005 1.91021 A5 2.27460 0.00001 -0.00004 0.00003 -0.00001 2.27459 A6 1.95671 -0.00001 0.00010 -0.00010 -0.00000 1.95671 A7 1.79361 0.00000 -0.00000 0.00005 0.00005 1.79366 A8 1.79190 -0.00004 0.00012 -0.00019 -0.00007 1.79183 A9 1.87338 0.00001 0.00004 0.00004 0.00008 1.87346 A10 1.90464 0.00001 0.00000 0.00022 0.00022 1.90486 A11 1.93158 -0.00002 0.00003 -0.00004 -0.00001 1.93157 A12 1.91925 -0.00003 -0.00011 -0.00010 -0.00021 1.91904 A13 1.90844 0.00000 -0.00002 -0.00006 -0.00008 1.90836 A14 1.92587 0.00001 0.00006 -0.00006 -0.00001 1.92586 A15 1.94242 0.00003 0.00004 0.00004 0.00007 1.94250 A16 1.97237 -0.00001 -0.00003 -0.00001 -0.00004 1.97233 A17 1.85473 -0.00002 -0.00010 -0.00006 -0.00016 1.85457 A18 1.92014 -0.00002 -0.00003 -0.00009 -0.00012 1.92002 A19 1.89880 0.00000 0.00015 -0.00006 0.00009 1.89889 A20 1.87157 0.00002 -0.00002 0.00019 0.00018 1.87175 A21 1.94729 -0.00003 0.00001 -0.00008 -0.00006 1.94723 A22 1.89206 0.00000 0.00005 0.00000 0.00005 1.89212 A23 1.87686 0.00002 -0.00007 0.00008 0.00002 1.87688 A24 1.89599 0.00001 -0.00001 0.00004 0.00003 1.89602 A25 1.94530 0.00001 -0.00005 0.00001 -0.00004 1.94526 A26 1.90532 -0.00001 0.00007 -0.00007 0.00000 1.90533 A27 2.14797 0.00003 0.00014 -0.00000 0.00014 2.14810 A28 2.10611 -0.00002 -0.00007 -0.00000 -0.00007 2.10604 A29 2.02909 -0.00001 -0.00007 0.00000 -0.00007 2.02903 A30 1.92620 0.00001 -0.00008 0.00013 0.00005 1.92625 A31 1.93093 0.00000 0.00001 -0.00001 0.00001 1.93094 A32 1.91970 -0.00001 -0.00002 -0.00005 -0.00006 1.91964 A33 1.89941 -0.00000 0.00004 -0.00002 0.00002 1.89943 A34 1.89626 -0.00000 0.00005 -0.00006 -0.00001 1.89625 A35 1.89057 0.00000 -0.00000 -0.00001 -0.00001 1.89056 A36 1.98170 0.00000 -0.00007 0.00007 -0.00000 1.98169 A37 2.10849 -0.00001 0.00011 -0.00012 -0.00000 2.10849 A38 2.19260 0.00001 -0.00005 0.00006 0.00001 2.19261 A39 2.08308 -0.00001 0.00005 -0.00007 -0.00002 2.08306 A40 2.04189 -0.00001 -0.00010 0.00004 -0.00006 2.04183 A41 2.15821 0.00002 0.00005 0.00003 0.00008 2.15829 A42 2.13457 0.00000 0.00003 -0.00001 0.00002 2.13459 A43 2.05658 0.00000 -0.00015 0.00014 -0.00001 2.05657 A44 2.09200 -0.00001 0.00012 -0.00013 -0.00001 2.09199 A45 2.00035 -0.00000 -0.00003 -0.00000 -0.00003 2.00032 A46 2.07751 -0.00001 0.00006 -0.00006 0.00000 2.07751 A47 2.20532 0.00001 -0.00003 0.00006 0.00003 2.20535 A48 2.04875 -0.00000 0.00003 -0.00003 0.00000 2.04875 A49 2.11043 0.00000 0.00005 -0.00003 0.00003 2.11045 A50 2.12401 0.00000 -0.00009 0.00006 -0.00003 2.12398 A51 2.06643 0.00000 0.00003 -0.00001 0.00003 2.06646 A52 2.12111 0.00000 0.00007 -0.00005 0.00002 2.12113 A53 2.09565 -0.00000 -0.00010 0.00005 -0.00005 2.09560 A54 1.92706 0.00002 -0.00011 0.00017 0.00006 1.92711 A55 2.14428 -0.00002 -0.00001 -0.00013 -0.00015 2.14413 A56 2.21183 0.00001 0.00013 -0.00003 0.00009 2.21192 A57 1.92269 0.00003 0.00003 0.00009 0.00011 1.92280 A58 2.10634 -0.00003 0.00005 -0.00017 -0.00012 2.10622 A59 2.25415 -0.00000 -0.00008 0.00008 0.00000 2.25415 A60 2.06892 0.00001 0.00004 0.00002 0.00006 2.06898 A61 2.08496 -0.00000 0.00004 -0.00003 0.00001 2.08496 A62 2.12931 -0.00001 -0.00008 0.00001 -0.00007 2.12924 A63 2.12509 0.00001 -0.00011 0.00012 0.00001 2.12510 A64 2.08598 -0.00001 0.00003 -0.00005 -0.00002 2.08596 A65 2.07211 -0.00000 0.00008 -0.00008 0.00001 2.07212 A66 2.00192 0.00002 -0.00006 0.00006 0.00000 2.00193 A67 2.12291 -0.00001 -0.00002 0.00001 -0.00001 2.12290 A68 2.15835 -0.00001 0.00008 -0.00008 -0.00000 2.15835 A69 2.10985 0.00000 -0.00005 0.00004 -0.00001 2.10985 A70 2.10132 0.00001 0.00003 0.00002 0.00006 2.10138 A71 2.07199 -0.00001 0.00002 -0.00006 -0.00005 2.07194 A72 2.11051 0.00001 -0.00005 0.00007 0.00002 2.11054 A73 2.07398 -0.00001 -0.00004 -0.00000 -0.00005 2.07393 A74 2.09870 -0.00000 0.00009 -0.00007 0.00002 2.09872 A75 2.09127 -0.00001 -0.00003 -0.00001 -0.00005 2.09123 A76 2.09864 0.00000 0.00001 0.00000 0.00001 2.09865 A77 2.09326 0.00001 0.00002 0.00001 0.00004 2.09330 A78 2.09055 -0.00001 -0.00004 -0.00002 -0.00005 2.09049 A79 2.09976 0.00001 0.00002 0.00001 0.00003 2.09979 A80 2.09287 0.00000 0.00002 0.00000 0.00003 2.09290 A81 2.09206 0.00001 0.00009 -0.00001 0.00008 2.09214 A82 2.09496 -0.00001 -0.00008 0.00001 -0.00007 2.09489 A83 2.09616 -0.00000 -0.00001 -0.00000 -0.00001 2.09615 A84 3.14147 0.00000 0.00051 -0.00039 0.00013 3.14160 A85 3.14163 -0.00002 0.00008 -0.00089 -0.00081 3.14082 D1 0.00691 -0.00001 -0.00001 -0.00010 -0.00011 0.00680 D2 3.11982 -0.00000 -0.00022 0.00007 -0.00015 3.11967 D3 -0.00450 0.00001 -0.00003 0.00020 0.00017 -0.00433 D4 3.13250 0.00000 0.00025 0.00002 0.00026 3.13276 D5 -2.80617 0.00002 -0.00019 0.00041 0.00022 -2.80595 D6 -0.72688 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0.00034 -0.00052 -0.00018 -3.11773 D61 1.06243 -0.00001 0.00033 -0.00057 -0.00024 1.06220 D62 -1.02553 -0.00001 0.00034 -0.00053 -0.00019 -1.02572 D63 1.93082 -0.00001 -0.00017 0.00015 -0.00002 1.93080 D64 -1.24313 -0.00001 -0.00040 0.00034 -0.00007 -1.24320 D65 -2.16949 0.00000 -0.00017 0.00012 -0.00005 -2.16954 D66 0.93975 0.00001 -0.00041 0.00030 -0.00010 0.93965 D67 -0.10716 0.00000 -0.00002 0.00011 0.00009 -0.10708 D68 3.00208 0.00001 -0.00025 0.00030 0.00004 3.00212 D69 -0.00094 -0.00000 0.00005 -0.00002 0.00003 -0.00091 D70 -3.14155 0.00000 -0.00005 0.00016 0.00011 -3.14144 D71 3.13566 -0.00001 0.00026 -0.00033 -0.00007 3.13558 D72 -0.00496 -0.00000 0.00016 -0.00015 0.00001 -0.00495 D73 3.14094 -0.00000 0.00003 -0.00010 -0.00007 3.14087 D74 0.00777 -0.00000 -0.00002 -0.00009 -0.00011 0.00766 D75 0.00422 0.00000 -0.00018 0.00020 0.00003 0.00425 D76 -3.12895 0.00000 -0.00022 0.00021 -0.00001 -3.12896 D77 -3.13849 0.00000 -0.00014 0.00020 0.00005 -3.13844 D78 0.00306 0.00000 -0.00010 0.00017 0.00007 0.00314 D79 0.00214 -0.00000 -0.00005 0.00002 -0.00003 0.00212 D80 -3.13948 -0.00000 -0.00001 -0.00000 -0.00001 -3.13949 D81 -0.00080 -0.00000 0.00008 -0.00012 -0.00005 -0.00085 D82 -3.14098 -0.00000 0.00004 -0.00003 0.00001 -3.14097 D83 3.13221 -0.00000 0.00013 -0.00013 -0.00001 3.13220 D84 -0.00797 0.00000 0.00008 -0.00004 0.00005 -0.00792 D85 0.00155 -0.00001 0.00007 -0.00027 -0.00020 0.00135 D86 -3.13495 -0.00000 -0.00024 -0.00006 -0.00031 -3.13525 D87 3.13907 -0.00000 0.00010 -0.00011 -0.00001 3.13906 D88 0.00257 -0.00000 -0.00021 0.00009 -0.00011 0.00246 D89 -3.04743 -0.00001 -0.00118 -0.00069 -0.00186 -3.04929 D90 0.09466 -0.00001 -0.00116 -0.00082 -0.00197 0.09269 D91 0.09840 -0.00001 -0.00122 -0.00085 -0.00206 0.09633 D92 -3.04269 -0.00002 -0.00119 -0.00098 -0.00217 -3.04487 D93 -3.14144 -0.00000 0.00000 -0.00005 -0.00005 -3.14149 D94 0.00165 0.00000 -0.00006 0.00007 0.00001 0.00166 D95 0.00019 -0.00000 -0.00004 -0.00003 -0.00007 0.00012 D96 -3.13991 0.00000 -0.00010 0.00009 -0.00001 -3.13992 D97 3.14081 0.00000 -0.00002 0.00010 0.00009 3.14090 D98 -0.00229 0.00000 0.00005 -0.00002 0.00003 -0.00226 D99 -0.00218 0.00000 0.00003 0.00001 0.00003 -0.00214 D100 3.13791 -0.00000 0.00009 -0.00012 -0.00003 3.13789 D101 -3.13659 -0.00000 -0.00006 -0.00013 -0.00019 -3.13678 D102 0.01207 -0.00001 -0.00014 -0.00021 -0.00035 0.01172 D103 0.00450 -0.00000 -0.00008 -0.00000 -0.00008 0.00442 D104 -3.13003 -0.00000 -0.00016 -0.00008 -0.00024 -3.13027 D105 3.13758 0.00000 0.00004 0.00012 0.00016 3.13774 D106 -0.00206 0.00000 0.00001 0.00013 0.00014 -0.00192 D107 -0.00352 0.00000 0.00006 -0.00000 0.00005 -0.00347 D108 3.14002 0.00000 0.00004 -0.00000 0.00003 3.14006 D109 -0.00239 -0.00000 0.00005 -0.00002 0.00003 -0.00235 D110 -3.14058 0.00000 -0.00001 0.00000 -0.00001 -3.14059 D111 3.13226 0.00000 0.00014 0.00006 0.00019 3.13245 D112 -0.00594 0.00000 0.00008 0.00008 0.00015 -0.00579 D113 0.00045 0.00000 -0.00001 0.00003 0.00002 0.00047 D114 -3.13981 -0.00000 -0.00001 -0.00003 -0.00003 -3.13985 D115 3.14006 0.00000 0.00001 0.00003 0.00004 3.14010 D116 -0.00020 -0.00000 0.00001 -0.00003 -0.00001 -0.00022 D117 -0.00077 0.00000 -0.00001 0.00005 0.00004 -0.00073 D118 -3.14106 0.00000 -0.00006 0.00010 0.00004 -3.14102 D119 3.13744 0.00000 0.00005 0.00003 0.00008 3.13751 D120 -0.00286 0.00000 0.00000 0.00008 0.00008 -0.00278 D121 0.00173 -0.00000 -0.00001 -0.00005 -0.00007 0.00167 D122 -3.14116 -0.00000 0.00004 -0.00011 -0.00007 -3.14123 D123 -3.14118 -0.00000 -0.00002 0.00000 -0.00001 -3.14120 D124 -0.00089 -0.00000 0.00003 -0.00005 -0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000067 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.008214 0.000006 NO RMS Displacement 0.001310 0.000004 NO Predicted change in Energy=-1.693700D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752078 -1.703993 2.574001 2 9 0 -3.571062 -1.127477 1.738414 3 9 0 -7.008838 -1.120555 -1.435494 4 8 0 -0.870977 0.278037 -1.261074 5 7 0 -2.128120 2.044149 0.714792 6 7 0 1.549370 -1.019639 0.236936 7 7 0 -1.820763 2.737695 -0.403657 8 7 0 -3.479844 3.766975 0.723143 9 7 0 8.652233 0.949455 -1.669005 10 6 0 -1.560152 -0.213094 -0.138252 11 6 0 -0.887391 -1.563411 0.267103 12 6 0 -1.436640 0.806629 1.018877 13 6 0 -3.037072 -0.461850 -0.475012 14 6 0 -0.806442 -2.523653 -0.922823 15 6 0 0.477808 -1.381310 0.876072 16 6 0 -3.969298 -0.902689 0.465968 17 6 0 -3.516629 -0.257354 -1.771161 18 6 0 2.652058 -0.968354 1.060868 19 6 0 -5.304387 -1.131153 0.175413 20 6 0 -4.848140 -0.473022 -2.114241 21 6 0 -3.118238 2.669469 1.370357 22 6 0 2.405160 -1.308076 2.368861 23 6 0 -5.721041 -0.906817 -1.128541 24 6 0 3.947752 -0.565830 0.494601 25 6 0 -2.661650 3.758839 -0.355048 26 6 0 5.128027 -0.598653 1.253661 27 6 0 4.015568 -0.135556 -0.839292 28 6 0 6.338154 -0.209966 0.703504 29 6 0 5.220696 0.254788 -1.401330 30 6 0 6.391738 0.220721 -0.630980 31 6 0 7.637692 0.621993 -1.203212 32 1 0 -1.528526 -2.006738 1.034933 33 1 0 -0.378481 1.031727 1.174532 34 1 0 -1.858584 0.413336 1.943535 35 1 0 -0.152409 -2.116633 -1.695345 36 1 0 -1.797900 -2.689976 -1.351681 37 1 0 -0.406251 -3.487746 -0.598389 38 1 0 -1.069655 1.232837 -1.325500 39 1 0 -2.811674 0.073570 -2.525345 40 1 0 -5.990530 -1.471675 0.941641 41 1 0 -5.206778 -0.310862 -3.124432 42 1 0 -3.531452 2.300493 2.298784 43 1 0 3.088307 -1.342491 3.205519 44 1 0 -2.675520 4.519304 -1.123894 45 1 0 5.108654 -0.936640 2.284361 46 1 0 3.105265 -0.110917 -1.427507 47 1 0 7.244104 -0.240353 1.299325 48 1 0 5.261374 0.587283 -2.433207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440734 0.000000 3 F 8.754900 4.678893 0.000000 4 O 4.612000 4.273507 6.297605 0.000000 5 N 5.079445 3.631680 6.201653 2.933191 0.000000 6 N 2.562398 5.337123 8.720672 3.128270 4.810309 7 N 5.934185 4.753059 6.547282 2.772576 1.351445 8 N 7.160051 4.999476 6.403239 4.787065 2.189830 9 N 9.351808 12.858191 15.799006 9.555560 11.094902 10 C 3.863353 2.898574 5.674020 1.406023 2.478995 11 C 2.833619 3.091421 6.369229 2.393016 3.841135 12 C 3.675883 2.968881 6.386498 2.407812 1.449851 13 C 5.019666 2.372227 4.139003 2.420185 2.919222 14 C 3.915176 4.083456 6.379752 2.822772 5.029257 15 C 1.749946 4.147459 7.839719 3.023251 4.307045 16 C 5.232331 1.352124 3.591911 3.738500 3.483633 17 C 6.260595 3.616240 3.612937 2.747055 3.661261 18 C 2.537845 6.261918 9.979374 4.399623 5.660834 19 C 6.539276 2.333966 2.345269 4.868720 4.523510 20 C 7.406574 4.111227 2.355549 4.136401 4.662412 21 C 5.962824 3.841525 6.113416 4.206371 1.342060 22 C 1.712166 6.012097 10.155375 5.140550 5.875711 23 C 7.499705 3.590339 1.341017 4.994453 5.001516 24 C 3.978901 7.641668 11.139114 5.197562 6.616396 25 C 7.076397 5.393116 6.623737 4.017882 2.090305 26 C 4.702552 8.728619 12.442163 6.563575 7.741217 27 C 4.976035 8.073750 11.084368 4.922121 6.701581 28 C 6.077427 10.005270 13.547940 7.487942 8.761219 29 C 6.293538 9.437355 12.306675 6.093332 7.853973 30 C 6.766253 10.329039 13.491542 7.290221 8.816119 31 C 8.190801 11.719641 14.751654 8.515815 10.053475 32 H 2.767949 2.332368 6.076360 3.305180 4.107516 33 H 3.274269 3.895215 7.443534 2.596686 2.073064 34 H 3.419959 2.312739 6.347896 3.356068 2.059614 35 H 4.383569 4.945333 6.933275 2.537592 5.198490 36 H 4.783882 3.890269 5.442792 3.110707 5.176031 37 H 3.819366 4.587761 7.063887 3.851785 5.940635 38 H 5.210545 4.606049 6.389402 0.977377 2.437492 39 H 6.470192 4.494310 4.497766 2.325187 3.853429 40 H 6.941277 2.570436 2.609791 5.841513 5.227876 41 H 8.361873 5.195162 2.599141 4.755847 5.455626 42 H 5.870289 3.473696 6.143339 4.882729 2.131686 43 H 2.446930 6.822450 11.114882 6.184860 6.699564 44 H 8.009511 6.393820 7.119182 4.611240 3.131582 45 H 4.433111 8.698963 12.676939 7.057021 7.982453 46 H 4.907896 7.458539 10.164375 3.998686 6.051617 47 H 6.775945 10.860369 14.539613 8.525192 9.664326 48 H 7.117290 9.917396 12.428606 6.251020 8.163147 6 7 8 9 10 6 N 0.000000 7 N 5.087801 0.000000 8 N 6.959961 2.254250 0.000000 9 N 7.613186 10.699652 12.682589 0.000000 10 C 3.234255 2.974141 4.502018 10.391704 0.000000 11 C 2.496878 4.452035 5.944896 10.053230 1.562138 12 C 3.586494 2.429027 3.609126 10.441765 1.547267 13 C 4.674766 3.423681 4.417531 11.834578 1.535116 14 C 3.026045 5.383323 7.030525 10.103751 2.553882 15 C 1.299055 4.887467 6.495478 8.873054 2.558683 16 C 5.524656 4.315651 4.702282 12.934125 2.577714 17 C 5.502534 3.703559 4.734778 12.228983 2.548756 18 C 1.377467 5.990473 7.754845 6.865296 4.444212 19 C 6.854940 5.238220 5.255533 14.230883 3.867883 20 C 6.837759 4.732844 5.282098 13.582405 3.844862 21 C 6.056461 2.198914 1.324449 12.277628 3.607312 22 C 2.315313 6.474067 7.943412 7.773462 4.817499 23 C 7.398387 5.387030 5.504183 14.502718 4.333004 24 C 2.454501 6.707900 8.602012 5.395314 5.555352 25 C 6.396638 1.323702 1.353515 11.731286 4.127535 26 C 3.744028 7.884390 9.666209 4.833078 6.842354 27 C 2.832314 6.519825 8.593728 4.833666 5.620153 28 C 4.879110 8.745424 10.592900 3.511127 7.943034 29 C 4.217430 7.532751 9.620200 3.511361 6.913333 30 C 5.073490 8.592555 10.576280 2.591985 7.978942 31 C 6.468126 9.725115 11.713299 1.163394 9.296873 32 H 3.329355 4.966346 6.102508 10.940667 2.143484 33 H 2.967119 2.735176 4.159782 9.468171 2.160862 34 H 4.071860 3.303542 3.919788 11.127225 2.194382 35 H 2.798778 5.293049 7.178979 9.323267 2.833679 36 H 4.064227 5.509890 6.987563 11.070294 2.768371 37 H 3.257879 6.387088 7.989018 10.143525 3.502366 38 H 3.791324 1.917957 4.053123 9.732080 1.934130 39 H 5.276742 3.546974 4.963906 11.529165 2.710480 40 H 7.586239 6.075819 5.813324 15.069434 4.730586 41 H 7.579360 5.306733 5.866420 13.992099 4.714310 42 H 6.410089 3.228125 2.153108 12.884519 4.017871 43 H 3.359322 7.333011 8.683861 7.744112 5.836481 44 H 7.097988 2.103207 2.150460 11.889447 4.960960 45 H 4.106988 8.291141 9.915831 5.634129 7.132009 46 H 2.452949 5.781749 7.938955 5.652570 4.841357 47 H 5.845165 9.692303 11.462710 3.494203 8.920890 48 H 4.846735 7.674634 9.822519 3.494724 7.241590 11 12 13 14 15 11 C 0.000000 12 C 2.546355 0.000000 13 C 2.526915 2.530241 0.000000 14 C 1.531190 3.906165 3.070387 0.000000 15 C 1.505912 2.910769 3.876237 2.488025 0.000000 16 C 3.158204 3.105129 1.396004 3.815747 4.491549 17 C 3.573961 3.639055 1.397067 3.633305 4.922057 18 C 3.675848 4.457554 5.914531 4.279627 2.220821 19 C 4.439043 4.407481 2.451884 4.834944 5.829861 20 C 4.748397 4.805441 2.442778 4.686137 6.175166 21 C 4.910307 2.534064 3.635538 6.129567 5.439179 22 C 3.914521 4.588449 6.198516 4.756805 2.438948 23 C 5.073767 5.089537 2.797997 5.177814 6.532178 24 C 4.942219 5.581235 7.052569 5.333341 3.584835 25 C 5.644591 3.479061 4.239050 6.575246 6.147600 26 C 6.171653 6.717499 8.347207 6.607619 4.730714 27 C 5.225121 5.836701 7.069575 5.381613 4.124333 28 C 7.364154 7.847315 9.452365 7.683966 5.978753 29 C 6.587734 7.105073 8.340406 6.653953 5.509842 30 C 7.548205 8.021771 9.454770 7.709121 6.309697 31 C 8.922716 9.344265 10.754328 9.015382 7.720142 32 H 1.094146 2.814912 2.634828 2.149748 2.107551 33 H 2.795917 1.092977 3.466968 4.150033 2.577800 34 H 2.767881 1.089820 2.829161 4.236616 3.133521 35 H 2.167361 4.190669 3.542428 1.090968 2.747737 36 H 2.172243 4.239846 2.696042 1.092964 3.443013 37 H 2.164172 4.703074 4.011544 1.093109 2.718947 38 H 3.223136 2.410899 2.732402 3.787168 3.751709 39 H 3.765679 3.871640 2.131043 3.651657 4.950455 40 H 5.148344 5.092597 3.427764 5.608712 6.469301 41 H 5.632806 5.712244 3.427806 5.395043 7.033094 42 H 5.103777 2.873679 3.945744 6.409120 5.626184 43 H 4.948663 5.465827 7.200146 5.797191 3.498934 44 H 6.490893 4.462090 5.036235 7.289521 6.982877 45 H 6.357258 6.890669 8.613502 6.913248 4.860632 46 H 4.574139 5.239808 6.225649 4.623576 3.718051 47 H 8.302841 8.748151 10.435512 8.658100 6.874859 48 H 7.051558 7.538461 8.590658 6.984094 6.140781 16 17 18 19 20 16 C 0.000000 17 C 2.371943 0.000000 18 C 6.648352 6.824853 0.000000 19 C 1.385309 2.783658 8.007219 0.000000 20 C 2.759430 1.391811 8.159635 2.425657 0.000000 21 C 3.781869 4.312092 6.828313 4.544433 5.001023 22 C 6.664762 7.301464 1.373759 8.017458 8.567723 23 C 2.368772 2.386251 8.654830 1.387164 1.386267 24 C 7.924265 7.806781 1.470207 9.274888 9.175096 25 C 4.910586 4.343520 7.251667 5.583679 5.077809 26 C 9.136423 9.164939 2.510830 10.501496 10.530073 27 C 8.127133 7.590600 2.482604 9.427746 8.961289 28 C 10.333434 10.160855 3.780234 11.690861 11.538720 29 C 9.448945 8.760133 3.762499 10.732396 10.120248 30 C 10.479332 9.985204 4.273342 11.801575 11.358529 31 C 11.825102 11.203335 5.701913 13.132842 12.566823 32 H 2.738615 3.858375 4.307690 3.970207 4.825911 33 H 4.139806 4.492973 3.632824 5.471822 5.749621 34 H 2.893136 4.122851 4.799381 4.169564 5.117482 35 H 4.551217 3.844560 4.096376 5.569001 4.992676 36 H 3.348614 3.007930 5.346635 4.130060 3.847122 37 H 4.528873 4.635222 4.295780 5.490358 5.578238 38 H 4.022159 2.899477 4.938739 5.076824 4.220073 39 H 3.352780 1.084097 6.618074 3.867696 2.148246 40 H 2.152995 3.867047 8.658053 1.083445 3.411858 41 H 3.843513 2.165828 8.928065 3.401674 1.084161 42 H 3.716355 4.807000 7.103070 4.407743 5.375950 43 H 7.583426 8.340866 2.220319 8.925442 9.593905 44 H 5.796509 4.893146 7.954286 6.366066 5.533930 45 H 9.258344 9.555324 2.744596 10.626237 10.894971 46 H 7.366248 6.632423 2.670694 8.621629 7.991206 47 H 11.263816 11.190244 4.655505 12.630175 12.566978 48 H 9.789307 8.843362 4.630022 11.017859 10.169968 21 22 23 24 25 21 C 0.000000 22 C 6.879375 0.000000 23 C 5.080246 8.855957 0.000000 24 C 7.820634 2.538379 9.810016 0.000000 25 C 2.090986 7.665890 5.632629 7.944109 0.000000 26 C 8.871027 3.026707 11.111801 1.403673 9.069441 27 C 7.977587 3.776302 9.771390 1.403213 7.745066 28 C 9.907532 4.409955 12.217454 2.425758 9.892847 29 C 9.113219 4.958238 11.006605 2.426593 8.689331 30 C 10.022043 5.218147 12.175316 2.803330 9.724107 31 C 11.247464 6.623010 13.446136 4.231920 10.799798 32 H 4.950414 4.212052 4.844340 5.688392 6.038037 33 H 3.197939 3.827500 6.132295 4.661629 3.871643 34 H 2.646771 4.617756 5.108721 6.063968 4.137728 35 H 6.411040 4.869568 5.726655 4.900223 6.527929 36 H 6.154383 5.780812 4.315146 6.397912 6.582291 37 H 7.010145 4.632447 5.932053 5.356265 7.593355 38 H 3.678077 5.672642 5.123700 5.632259 3.139572 39 H 4.691393 7.285435 3.372927 7.430932 4.279474 40 H 5.057958 8.517707 2.162717 9.989487 6.334124 41 H 5.783382 9.439932 2.145509 9.847225 5.541627 42 H 1.081141 6.947665 5.179546 8.210322 3.150580 43 H 7.614778 1.080681 9.827436 2.948037 8.471317 44 H 3.136746 8.483572 6.222379 8.505636 1.081491 45 H 9.028908 2.730199 11.354783 2.165280 9.454715 46 H 7.368214 4.041750 8.867160 2.147377 7.027268 47 H 10.763374 5.069449 13.207335 3.408731 10.809924 48 H 9.435067 5.900017 11.160104 3.409887 8.783611 26 27 28 29 30 26 C 0.000000 27 C 2.415052 0.000000 28 C 1.384976 2.789294 0.000000 29 C 2.790327 1.385853 2.427969 0.000000 30 C 2.412511 2.411744 1.403285 1.402119 0.000000 31 C 3.718148 3.718347 2.452859 2.452745 1.428591 32 H 6.807367 6.144186 8.076069 7.523422 8.394487 33 H 5.743346 4.972495 6.846667 6.212043 7.053613 34 H 7.093150 6.523118 8.313404 7.831313 8.644827 35 H 6.235696 4.693563 7.177553 5.880506 7.030075 36 H 7.689597 6.370558 8.750406 7.611491 8.721337 37 H 6.511926 5.554070 7.610898 6.805425 7.743800 38 H 6.958281 5.288515 7.814996 6.366384 7.561687 39 H 8.818822 7.035464 9.706967 8.112659 9.397503 40 H 11.157142 10.250802 12.395365 11.582823 12.595947 41 H 11.227588 9.502856 12.163418 10.584010 11.875414 42 H 9.191513 8.528738 10.308077 9.719869 10.553609 43 H 2.919504 4.321690 4.254903 5.321789 5.298585 44 H 9.630244 8.155942 10.341745 8.978491 10.046688 45 H 1.084875 3.404965 2.130455 3.875097 3.388953 46 H 3.393834 1.084092 3.873317 2.146968 3.397843 47 H 2.146683 3.874030 1.084745 3.410701 2.159906 48 H 3.875206 2.148277 3.410868 1.084887 2.158730 31 32 33 34 35 31 C 0.000000 32 H 9.794849 0.000000 33 H 8.371414 3.251824 0.000000 34 H 10.006239 2.606003 1.778898 0.000000 35 H 8.272119 3.059443 4.266084 4.749023 0.000000 36 H 10.001079 2.497059 4.716733 4.526883 1.776081 37 H 9.053220 2.473991 4.854859 4.877406 1.774175 38 H 8.729603 4.034482 2.601600 3.461297 3.492431 39 H 10.546946 4.318533 4.530738 4.581998 3.543668 40 H 13.953934 4.494938 6.149500 4.650810 6.438425 41 H 13.020819 5.805674 6.602734 6.117120 5.554255 42 H 11.825021 4.915412 3.579796 2.546774 6.847043 43 H 6.632723 5.144688 4.666952 5.398820 5.926213 44 H 11.025320 6.968884 4.766796 5.189940 7.122380 45 H 4.581325 6.838007 5.934210 7.104998 6.701435 46 H 4.596777 5.579406 4.495857 6.023169 3.834981 47 H 2.676050 8.952600 7.729007 9.148838 8.197371 48 H 2.676001 8.053551 6.709789 8.359421 6.096282 36 37 38 39 40 36 H 0.000000 37 H 1.772166 0.000000 38 H 3.989923 4.822105 0.000000 39 H 3.168977 4.709798 2.412086 0.000000 40 H 4.931707 6.133548 6.055520 4.951050 0.000000 41 H 4.519213 6.286378 4.768119 2.498643 4.300548 42 H 6.421517 7.187782 4.509520 5.361854 4.702994 43 H 6.816070 5.593190 6.667165 8.346126 9.357730 44 H 7.266073 8.338980 3.663375 4.663384 7.151752 45 H 7.999717 6.725517 7.477247 9.321234 11.192902 46 H 5.540607 4.941777 4.387030 6.020752 9.497264 47 H 9.735826 8.524952 8.841865 10.763147 13.296602 48 H 7.857701 7.217644 6.459541 8.089901 11.926200 41 42 43 44 45 41 H 0.000000 42 H 6.247973 0.000000 43 H 10.485275 7.610172 0.000000 44 H 5.808607 4.167788 9.291187 0.000000 45 H 11.664253 9.226629 2.257221 10.098361 0.000000 46 H 8.485847 7.984119 4.793954 7.412733 4.298064 47 H 13.213594 11.116089 4.703076 11.266111 2.452602 48 H 10.529324 10.131171 6.343617 8.953735 4.959952 46 47 48 46 H 0.000000 47 H 4.958059 0.000000 48 H 2.479459 4.306739 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739639 0.0624097 0.0594895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.6217772122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000040 0.000044 -0.000032 Rot= 1.000000 -0.000033 -0.000003 0.000007 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2502. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2828 2627. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 573. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1346 327. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935324 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016432 -0.000005108 0.000016510 2 9 0.000000543 -0.000013503 0.000004057 3 9 -0.000010817 0.000001918 -0.000004268 4 8 -0.000036834 0.000021926 0.000011956 5 7 -0.000012533 0.000028402 -0.000010324 6 7 -0.000019582 0.000012057 0.000007410 7 7 0.000020011 -0.000006197 0.000005377 8 7 -0.000027053 0.000002181 0.000012315 9 7 0.000004289 -0.000014691 -0.000002785 10 6 0.000005721 -0.000007100 -0.000006791 11 6 0.000002545 0.000017855 -0.000003322 12 6 -0.000006160 -0.000008405 -0.000012676 13 6 0.000004336 -0.000001499 0.000028885 14 6 -0.000000197 0.000009935 0.000013525 15 6 0.000004722 -0.000003482 -0.000040970 16 6 0.000024809 0.000007595 -0.000024003 17 6 -0.000003154 0.000001154 -0.000004755 18 6 0.000033163 0.000005299 0.000005639 19 6 -0.000032482 -0.000001507 -0.000023221 20 6 0.000010560 0.000006246 -0.000005721 21 6 0.000016880 -0.000000206 0.000008662 22 6 -0.000017607 -0.000012540 -0.000015322 23 6 0.000010828 -0.000006254 0.000033397 24 6 -0.000015594 -0.000007245 -0.000011715 25 6 0.000022430 -0.000027897 0.000002053 26 6 -0.000016877 0.000005552 -0.000006891 27 6 0.000001794 -0.000016497 0.000032195 28 6 0.000009783 0.000003919 -0.000025204 29 6 0.000007815 0.000004497 -0.000009229 30 6 0.000000313 -0.000018700 0.000015144 31 6 -0.000000326 0.000037281 -0.000003918 32 1 -0.000010734 -0.000003293 0.000001140 33 1 -0.000000199 0.000004594 -0.000001398 34 1 0.000010215 -0.000003500 0.000001488 35 1 -0.000000795 0.000000316 -0.000004135 36 1 -0.000004213 -0.000001733 -0.000006254 37 1 0.000004823 -0.000003102 -0.000006380 38 1 0.000010142 -0.000013780 0.000012711 39 1 -0.000002811 0.000005821 -0.000000241 40 1 0.000005208 0.000000512 0.000000760 41 1 0.000001600 0.000003739 0.000004690 42 1 -0.000000391 -0.000004569 0.000006674 43 1 -0.000004695 -0.000008002 -0.000001338 44 1 -0.000002734 0.000002452 0.000009265 45 1 0.000003299 0.000002843 0.000000474 46 1 -0.000005561 0.000003638 -0.000003716 47 1 -0.000002532 -0.000001856 -0.000005033 48 1 0.000001624 0.000000935 0.000005284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040970 RMS 0.000012897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034435 RMS 0.000008552 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= -1.72D-07 DEPred=-1.69D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.97D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00156 0.00337 0.00400 0.00658 0.00707 Eigenvalues --- 0.00843 0.00995 0.01278 0.01490 0.01642 Eigenvalues --- 0.01705 0.01734 0.01793 0.01968 0.02051 Eigenvalues --- 0.02059 0.02124 0.02132 0.02154 0.02167 Eigenvalues --- 0.02169 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02214 0.02231 0.02242 0.02262 0.02272 Eigenvalues --- 0.02285 0.02399 0.02503 0.02509 0.02857 Eigenvalues --- 0.03111 0.03877 0.04793 0.04921 0.05216 Eigenvalues --- 0.05459 0.05598 0.05670 0.05714 0.05865 Eigenvalues --- 0.06661 0.07786 0.08408 0.09351 0.12812 Eigenvalues --- 0.14737 0.15849 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16009 Eigenvalues --- 0.16011 0.16068 0.16108 0.16211 0.16949 Eigenvalues --- 0.17360 0.18877 0.19046 0.21985 0.22189 Eigenvalues --- 0.22535 0.22865 0.23386 0.23510 0.24017 Eigenvalues --- 0.24286 0.24620 0.24696 0.24959 0.24984 Eigenvalues --- 0.24999 0.25115 0.25354 0.25741 0.26050 Eigenvalues --- 0.26939 0.27656 0.28692 0.29233 0.30628 Eigenvalues --- 0.31405 0.32145 0.33053 0.33531 0.34423 Eigenvalues --- 0.34453 0.34530 0.34605 0.34785 0.35032 Eigenvalues --- 0.35373 0.35399 0.35406 0.35477 0.35489 Eigenvalues --- 0.35540 0.35612 0.35827 0.35902 0.36069 Eigenvalues --- 0.36189 0.39825 0.41231 0.41582 0.42302 Eigenvalues --- 0.42753 0.43017 0.44278 0.45280 0.46259 Eigenvalues --- 0.46479 0.46650 0.47320 0.47480 0.47525 Eigenvalues --- 0.47939 0.48183 0.48787 0.51030 0.52056 Eigenvalues --- 0.52726 0.53186 0.55508 0.56914 0.60707 Eigenvalues --- 0.62676 0.65111 1.26159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.78203910D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35064 0.17999 -0.22539 -0.20943 -0.32874 RFO-DIIS coefs: 0.09897 0.11967 0.03407 -0.03501 0.01524 Iteration 1 RMS(Cart)= 0.00120557 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30692 0.00001 0.00035 -0.00015 0.00020 3.30712 R2 3.23553 -0.00002 -0.00006 0.00000 -0.00006 3.23547 R3 2.55514 0.00001 0.00007 -0.00003 0.00004 2.55519 R4 2.53415 0.00001 -0.00013 0.00008 -0.00005 2.53410 R5 2.65700 -0.00003 -0.00016 0.00006 -0.00010 2.65690 R6 1.84698 -0.00002 -0.00004 0.00001 -0.00003 1.84694 R7 2.55386 -0.00002 -0.00016 0.00010 -0.00006 2.55380 R8 2.73982 -0.00001 -0.00013 0.00010 -0.00003 2.73979 R9 2.53613 -0.00001 0.00016 -0.00012 0.00003 2.53616 R10 2.45486 -0.00001 -0.00005 0.00001 -0.00004 2.45482 R11 2.60304 0.00001 0.00010 -0.00003 0.00007 2.60310 R12 2.50143 -0.00001 0.00000 -0.00002 -0.00002 2.50142 R13 2.50285 -0.00000 -0.00009 0.00009 -0.00000 2.50284 R14 2.55777 0.00002 0.00009 -0.00004 0.00006 2.55783 R15 2.19850 0.00000 0.00006 -0.00003 0.00002 2.19852 R16 2.95201 -0.00002 0.00015 -0.00010 0.00005 2.95206 R17 2.92391 -0.00001 0.00002 -0.00004 -0.00002 2.92389 R18 2.90095 -0.00001 0.00019 -0.00020 -0.00000 2.90094 R19 2.89353 -0.00001 0.00004 -0.00006 -0.00002 2.89351 R20 2.84576 -0.00001 -0.00004 0.00002 -0.00002 2.84574 R21 2.06764 0.00001 -0.00008 0.00007 -0.00001 2.06763 R22 2.06543 0.00000 0.00001 -0.00001 -0.00000 2.06543 R23 2.05946 -0.00000 -0.00009 0.00007 -0.00002 2.05944 R24 2.63807 -0.00001 -0.00004 -0.00003 -0.00007 2.63800 R25 2.64007 0.00000 0.00016 -0.00009 0.00007 2.64014 R26 2.06163 0.00000 0.00005 -0.00003 0.00001 2.06164 R27 2.06540 0.00001 -0.00007 0.00006 -0.00001 2.06539 R28 2.06568 0.00000 -0.00003 0.00003 -0.00000 2.06568 R29 2.61785 0.00002 -0.00006 0.00006 0.00001 2.61786 R30 2.63014 -0.00001 -0.00008 0.00003 -0.00005 2.63009 R31 2.04865 0.00000 -0.00001 0.00001 -0.00000 2.04864 R32 2.59603 -0.00000 -0.00003 0.00001 -0.00002 2.59601 R33 2.77829 -0.00001 0.00004 -0.00005 -0.00002 2.77827 R34 2.62136 -0.00002 0.00007 -0.00007 -0.00001 2.62135 R35 2.04741 -0.00000 0.00002 -0.00002 -0.00000 2.04741 R36 2.61967 0.00001 0.00008 -0.00003 0.00005 2.61972 R37 2.04877 -0.00000 0.00004 -0.00004 0.00001 2.04877 R38 2.04306 0.00000 -0.00006 0.00005 -0.00001 2.04305 R39 2.04219 -0.00000 0.00001 -0.00002 -0.00000 2.04219 R40 2.65256 -0.00001 0.00008 -0.00006 0.00002 2.65257 R41 2.65169 -0.00002 0.00016 -0.00015 0.00001 2.65170 R42 2.04372 -0.00000 -0.00004 0.00003 -0.00001 2.04372 R43 2.61723 0.00001 0.00000 0.00003 0.00003 2.61726 R44 2.05012 0.00000 -0.00006 0.00004 -0.00002 2.05009 R45 2.61888 0.00001 -0.00008 0.00008 -0.00001 2.61887 R46 2.04864 0.00001 -0.00005 0.00005 -0.00000 2.04863 R47 2.65182 -0.00002 0.00010 -0.00010 -0.00001 2.65182 R48 2.04987 -0.00000 -0.00001 -0.00001 -0.00002 2.04986 R49 2.64962 -0.00001 0.00007 -0.00006 0.00002 2.64964 R50 2.05014 -0.00001 0.00001 -0.00002 -0.00002 2.05012 R51 2.69965 0.00001 -0.00013 0.00010 -0.00003 2.69962 A1 1.56323 -0.00000 -0.00011 0.00006 -0.00005 1.56318 A2 1.86945 -0.00001 -0.00016 0.00018 0.00002 1.86947 A3 2.09803 -0.00003 -0.00001 0.00003 0.00002 2.09804 A4 1.91021 0.00002 0.00007 -0.00007 0.00000 1.91021 A5 2.27459 0.00001 -0.00004 0.00004 -0.00000 2.27459 A6 1.95671 0.00000 -0.00002 0.00004 0.00002 1.95673 A7 1.79366 -0.00002 -0.00023 0.00023 0.00001 1.79367 A8 1.79183 -0.00001 -0.00030 0.00026 -0.00004 1.79179 A9 1.87346 0.00002 -0.00003 0.00009 0.00006 1.87352 A10 1.90486 -0.00002 0.00012 -0.00005 0.00006 1.90492 A11 1.93157 -0.00001 0.00002 -0.00004 -0.00002 1.93155 A12 1.91904 0.00000 -0.00034 0.00025 -0.00009 1.91895 A13 1.90836 -0.00001 0.00005 -0.00009 -0.00003 1.90833 A14 1.92586 0.00002 0.00016 -0.00014 0.00002 1.92588 A15 1.94250 0.00001 0.00014 -0.00008 0.00005 1.94255 A16 1.97233 -0.00000 -0.00015 0.00014 -0.00002 1.97232 A17 1.85457 -0.00000 -0.00021 0.00011 -0.00010 1.85447 A18 1.92002 -0.00000 -0.00016 0.00008 -0.00008 1.91993 A19 1.89889 -0.00000 0.00021 -0.00017 0.00004 1.89893 A20 1.87175 0.00000 0.00020 -0.00009 0.00010 1.87185 A21 1.94723 -0.00003 -0.00012 0.00005 -0.00007 1.94716 A22 1.89212 -0.00000 0.00007 -0.00009 -0.00001 1.89210 A23 1.87688 0.00002 -0.00003 0.00009 0.00006 1.87694 A24 1.89602 0.00001 0.00006 -0.00004 0.00003 1.89604 A25 1.94526 0.00001 0.00000 -0.00001 -0.00001 1.94525 A26 1.90533 -0.00001 0.00001 -0.00001 0.00000 1.90533 A27 2.14810 0.00002 0.00025 -0.00013 0.00012 2.14823 A28 2.10604 -0.00002 -0.00013 0.00006 -0.00007 2.10597 A29 2.02903 -0.00001 -0.00013 0.00007 -0.00006 2.02897 A30 1.92625 0.00000 0.00010 -0.00007 0.00003 1.92628 A31 1.93094 0.00000 -0.00000 0.00002 0.00002 1.93095 A32 1.91964 0.00000 -0.00010 0.00007 -0.00003 1.91961 A33 1.89943 -0.00000 0.00003 -0.00002 0.00001 1.89943 A34 1.89625 -0.00000 -0.00000 -0.00002 -0.00002 1.89623 A35 1.89056 -0.00000 -0.00002 0.00002 -0.00001 1.89056 A36 1.98169 -0.00000 0.00001 -0.00003 -0.00002 1.98167 A37 2.10849 -0.00001 0.00003 -0.00004 -0.00002 2.10847 A38 2.19261 0.00001 -0.00004 0.00008 0.00004 2.19264 A39 2.08306 0.00000 0.00005 -0.00005 -0.00000 2.08305 A40 2.04183 -0.00001 -0.00016 0.00010 -0.00006 2.04178 A41 2.15829 0.00000 0.00011 -0.00005 0.00006 2.15835 A42 2.13459 0.00000 0.00006 -0.00004 0.00002 2.13461 A43 2.05657 0.00000 -0.00005 0.00005 0.00000 2.05657 A44 2.09199 -0.00000 -0.00001 -0.00001 -0.00002 2.09197 A45 2.00032 -0.00001 -0.00003 -0.00001 -0.00004 2.00028 A46 2.07751 -0.00001 0.00007 -0.00008 -0.00001 2.07750 A47 2.20535 0.00001 -0.00004 0.00009 0.00005 2.20540 A48 2.04875 -0.00000 0.00001 -0.00001 0.00000 2.04875 A49 2.11045 -0.00000 0.00005 -0.00004 0.00001 2.11046 A50 2.12398 0.00000 -0.00006 0.00005 -0.00001 2.12398 A51 2.06646 0.00000 0.00002 0.00000 0.00002 2.06648 A52 2.12113 -0.00000 0.00005 -0.00004 0.00001 2.12114 A53 2.09560 -0.00000 -0.00007 0.00003 -0.00003 2.09556 A54 1.92711 -0.00001 0.00012 -0.00010 0.00002 1.92713 A55 2.14413 0.00000 -0.00017 0.00008 -0.00009 2.14404 A56 2.21192 0.00000 0.00005 0.00002 0.00007 2.21199 A57 1.92280 0.00001 0.00014 -0.00005 0.00009 1.92289 A58 2.10622 -0.00001 -0.00011 0.00001 -0.00010 2.10613 A59 2.25415 0.00000 -0.00003 0.00004 0.00001 2.25416 A60 2.06898 0.00000 0.00007 -0.00002 0.00005 2.06903 A61 2.08496 -0.00000 0.00001 -0.00001 0.00000 2.08496 A62 2.12924 -0.00000 -0.00008 0.00003 -0.00005 2.12919 A63 2.12510 0.00001 -0.00009 0.00013 0.00004 2.12514 A64 2.08596 -0.00001 0.00003 -0.00005 -0.00002 2.08594 A65 2.07212 -0.00001 0.00006 -0.00008 -0.00001 2.07210 A66 2.00193 0.00001 0.00033 -0.00032 0.00002 2.00194 A67 2.12290 -0.00000 -0.00020 0.00020 -0.00000 2.12290 A68 2.15835 -0.00001 -0.00013 0.00012 -0.00002 2.15833 A69 2.10985 0.00000 -0.00004 0.00004 0.00000 2.10985 A70 2.10138 0.00000 0.00008 -0.00003 0.00005 2.10143 A71 2.07194 -0.00001 -0.00004 -0.00001 -0.00005 2.07189 A72 2.11054 0.00001 0.00001 0.00002 0.00003 2.11057 A73 2.07393 -0.00000 -0.00002 -0.00002 -0.00004 2.07389 A74 2.09872 -0.00000 0.00001 0.00000 0.00001 2.09873 A75 2.09123 0.00000 -0.00009 0.00007 -0.00002 2.09121 A76 2.09865 -0.00000 -0.00001 0.00001 0.00000 2.09866 A77 2.09330 -0.00000 0.00010 -0.00009 0.00001 2.09331 A78 2.09049 0.00000 -0.00011 0.00008 -0.00003 2.09046 A79 2.09979 0.00000 0.00003 -0.00000 0.00002 2.09982 A80 2.09290 -0.00000 0.00009 -0.00008 0.00000 2.09290 A81 2.09214 -0.00001 0.00017 -0.00014 0.00003 2.09217 A82 2.09489 0.00001 -0.00012 0.00009 -0.00003 2.09486 A83 2.09615 0.00000 -0.00005 0.00006 0.00000 2.09616 A84 3.14160 -0.00001 0.00029 -0.00030 -0.00001 3.14158 A85 3.14082 0.00003 -0.00001 0.00073 0.00071 3.14153 D1 0.00680 -0.00000 0.00004 -0.00009 -0.00005 0.00675 D2 3.11967 0.00000 -0.00014 0.00012 -0.00002 3.11964 D3 -0.00433 0.00000 -0.00014 0.00021 0.00007 -0.00426 D4 3.13276 0.00000 0.00018 0.00004 0.00023 3.13299 D5 -2.80595 0.00000 0.00037 -0.00003 0.00034 -2.80561 D6 -0.72674 0.00000 0.00001 0.00029 0.00030 -0.72643 D7 1.39590 0.00001 0.00031 0.00005 0.00035 1.39626 D8 3.11434 -0.00001 0.00080 -0.00048 0.00032 3.11467 D9 -0.00120 -0.00001 -0.00003 -0.00021 -0.00025 -0.00145 D10 -0.98025 0.00000 -0.00018 0.00020 0.00002 -0.98023 D11 1.10686 -0.00001 -0.00013 0.00013 0.00000 1.10686 D12 -3.11840 -0.00000 -0.00009 0.00012 0.00003 -3.11837 D13 2.12912 0.00000 0.00085 -0.00012 0.00073 2.12985 D14 -2.06695 -0.00001 0.00091 -0.00019 0.00071 -2.06624 D15 -0.00903 -0.00000 0.00094 -0.00020 0.00074 -0.00829 D16 -0.00381 0.00001 0.00009 0.00017 0.00026 -0.00355 D17 -3.13847 -0.00000 -0.00012 0.00006 -0.00005 -3.13852 D18 -3.11588 0.00001 -0.00085 0.00046 -0.00039 -3.11627 D19 0.03265 0.00000 -0.00106 0.00036 -0.00070 0.03195 D20 -0.00722 0.00000 0.00007 -0.00006 0.00002 -0.00720 D21 -3.11846 -0.00000 0.00026 -0.00028 -0.00001 -3.11847 D22 0.00383 -0.00000 -0.00019 0.00023 0.00004 0.00387 D23 -3.13419 -0.00000 -0.00009 0.00001 -0.00008 -3.13427 D24 0.00591 0.00000 -0.00003 0.00020 0.00017 0.00608 D25 -3.14025 0.00000 0.00011 -0.00001 0.00010 -3.14016 D26 0.00689 -0.00001 -0.00011 -0.00004 -0.00015 0.00674 D27 3.14121 0.00000 0.00011 0.00007 0.00018 3.14139 D28 -0.00813 0.00000 0.00009 -0.00011 -0.00002 -0.00814 D29 3.13814 0.00000 -0.00006 0.00011 0.00005 3.13819 D30 -0.92435 -0.00000 0.00003 0.00002 0.00005 -0.92430 D31 1.24627 -0.00000 -0.00020 0.00017 -0.00003 1.24624 D32 -2.98892 -0.00000 -0.00018 0.00020 0.00003 -2.98889 D33 -2.99443 0.00001 0.00009 -0.00011 -0.00001 -2.99444 D34 -0.82381 0.00001 -0.00014 0.00004 -0.00009 -0.82390 D35 1.22419 0.00001 -0.00011 0.00008 -0.00003 1.22415 D36 1.17181 -0.00001 0.00007 -0.00003 0.00004 1.17185 D37 -2.94076 -0.00001 -0.00016 0.00012 -0.00004 -2.94079 D38 -0.89276 -0.00001 -0.00013 0.00015 0.00002 -0.89274 D39 1.15807 -0.00002 0.00005 -0.00028 -0.00023 1.15784 D40 -0.92673 -0.00000 -0.00001 -0.00018 -0.00020 -0.92693 D41 -3.02669 -0.00001 -0.00007 -0.00014 -0.00021 -3.02690 D42 -3.07446 -0.00001 -0.00011 -0.00006 -0.00017 -3.07463 D43 1.12393 0.00001 -0.00017 0.00004 -0.00014 1.12379 D44 -0.97603 0.00000 -0.00023 0.00008 -0.00015 -0.97618 D45 -0.96802 -0.00001 -0.00016 -0.00010 -0.00026 -0.96828 D46 -3.05283 0.00001 -0.00022 -0.00000 -0.00022 -3.05305 D47 1.13040 0.00000 -0.00028 0.00004 -0.00024 1.13017 D48 -3.09822 -0.00000 -0.00009 -0.00011 -0.00020 -3.09842 D49 0.04870 0.00000 -0.00007 -0.00004 -0.00011 0.04859 D50 1.12482 -0.00001 -0.00011 -0.00014 -0.00024 1.12457 D51 -2.01145 -0.00001 -0.00008 -0.00007 -0.00015 -2.01161 D52 -0.98799 -0.00002 0.00017 -0.00030 -0.00013 -0.98812 D53 2.15892 -0.00001 0.00020 -0.00023 -0.00003 2.15889 D54 1.12775 0.00000 0.00002 -0.00018 -0.00016 1.12759 D55 -0.97551 -0.00000 -0.00008 -0.00012 -0.00020 -0.97570 D56 -3.06343 -0.00000 0.00002 -0.00020 -0.00018 -3.06361 D57 -1.07209 -0.00000 0.00024 -0.00036 -0.00012 -1.07221 D58 3.10784 -0.00000 0.00015 -0.00030 -0.00015 3.10768 D59 1.01992 -0.00000 0.00024 -0.00038 -0.00014 1.01978 D60 -3.11773 -0.00000 -0.00003 -0.00019 -0.00022 -3.11795 D61 1.06220 -0.00000 -0.00012 -0.00013 -0.00026 1.06194 D62 -1.02572 -0.00000 -0.00003 -0.00022 -0.00024 -1.02597 D63 1.93080 -0.00000 0.00001 0.00005 0.00006 1.93086 D64 -1.24320 0.00000 -0.00019 0.00028 0.00010 -1.24310 D65 -2.16954 0.00000 -0.00004 0.00010 0.00006 -2.16948 D66 0.93965 0.00001 -0.00025 0.00034 0.00009 0.93974 D67 -0.10708 0.00000 0.00023 -0.00011 0.00012 -0.10695 D68 3.00212 0.00000 0.00003 0.00013 0.00016 3.00228 D69 -0.00091 -0.00000 -0.00006 0.00007 0.00002 -0.00089 D70 -3.14144 0.00000 0.00010 -0.00003 0.00007 -3.14137 D71 3.13558 -0.00001 -0.00008 0.00000 -0.00007 3.13551 D72 -0.00495 -0.00000 0.00007 -0.00010 -0.00002 -0.00497 D73 3.14087 -0.00000 -0.00001 -0.00005 -0.00006 3.14081 D74 0.00766 -0.00000 -0.00012 0.00004 -0.00008 0.00758 D75 0.00425 0.00000 0.00001 0.00002 0.00003 0.00428 D76 -3.12896 0.00000 -0.00010 0.00011 0.00000 -3.12896 D77 -3.13844 0.00001 0.00006 -0.00000 0.00006 -3.13838 D78 0.00314 0.00000 0.00008 -0.00002 0.00006 0.00320 D79 0.00212 0.00000 -0.00009 0.00010 0.00001 0.00212 D80 -3.13949 -0.00000 -0.00007 0.00008 0.00001 -3.13948 D81 -0.00085 -0.00000 -0.00007 0.00005 -0.00002 -0.00087 D82 -3.14097 -0.00000 0.00002 -0.00002 -0.00000 -3.14097 D83 3.13220 0.00000 0.00004 -0.00004 0.00000 3.13221 D84 -0.00792 0.00000 0.00013 -0.00011 0.00003 -0.00790 D85 0.00135 0.00000 0.00022 -0.00030 -0.00008 0.00127 D86 -3.13525 -0.00000 -0.00015 -0.00011 -0.00025 -3.13550 D87 3.13906 0.00000 0.00011 -0.00005 0.00005 3.13912 D88 0.00246 -0.00000 -0.00026 0.00014 -0.00012 0.00234 D89 -3.04929 -0.00001 -0.00178 -0.00023 -0.00200 -3.05130 D90 0.09269 -0.00001 -0.00190 -0.00015 -0.00204 0.09065 D91 0.09633 -0.00001 -0.00166 -0.00048 -0.00214 0.09419 D92 -3.04487 -0.00001 -0.00178 -0.00040 -0.00218 -3.04705 D93 -3.14149 0.00000 -0.00012 0.00010 -0.00002 -3.14150 D94 0.00166 0.00000 0.00002 -0.00002 0.00000 0.00166 D95 0.00012 0.00000 -0.00014 0.00012 -0.00002 0.00010 D96 -3.13992 0.00000 -0.00000 -0.00000 -0.00001 -3.13992 D97 3.14090 -0.00000 0.00020 -0.00017 0.00002 3.14092 D98 -0.00226 -0.00000 0.00006 -0.00005 0.00001 -0.00225 D99 -0.00214 -0.00000 0.00011 -0.00011 0.00000 -0.00214 D100 3.13789 -0.00000 -0.00003 0.00002 -0.00001 3.13787 D101 -3.13678 -0.00000 -0.00020 0.00004 -0.00015 -3.13693 D102 0.01172 -0.00000 -0.00035 0.00004 -0.00031 0.01141 D103 0.00442 -0.00000 -0.00008 -0.00004 -0.00011 0.00431 D104 -3.13027 -0.00000 -0.00023 -0.00005 -0.00027 -3.13054 D105 3.13774 0.00000 0.00017 -0.00005 0.00012 3.13787 D106 -0.00192 0.00000 0.00014 -0.00003 0.00011 -0.00181 D107 -0.00347 0.00000 0.00005 0.00003 0.00009 -0.00338 D108 3.14006 0.00000 0.00002 0.00005 0.00007 3.14013 D109 -0.00235 0.00000 0.00005 0.00002 0.00007 -0.00229 D110 -3.14059 -0.00000 -0.00001 -0.00000 -0.00001 -3.14060 D111 3.13245 0.00000 0.00020 0.00003 0.00023 3.13267 D112 -0.00579 0.00000 0.00014 0.00001 0.00015 -0.00564 D113 0.00047 -0.00000 -0.00000 -0.00001 -0.00001 0.00045 D114 -3.13985 -0.00000 -0.00003 -0.00000 -0.00003 -3.13988 D115 3.14010 -0.00000 0.00003 -0.00003 0.00000 3.14010 D116 -0.00022 -0.00000 0.00001 -0.00002 -0.00001 -0.00023 D117 -0.00073 -0.00000 0.00001 0.00000 0.00001 -0.00072 D118 -3.14102 -0.00000 -0.00001 -0.00003 -0.00003 -3.14106 D119 3.13751 0.00000 0.00006 0.00002 0.00008 3.13760 D120 -0.00278 -0.00000 0.00005 -0.00001 0.00004 -0.00273 D121 0.00167 0.00000 -0.00003 -0.00000 -0.00003 0.00164 D122 -3.14123 0.00000 -0.00002 0.00003 0.00001 -3.14122 D123 -3.14120 -0.00000 -0.00000 -0.00001 -0.00002 -3.14121 D124 -0.00091 0.00000 0.00001 0.00002 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.008007 0.000006 NO RMS Displacement 0.001206 0.000004 NO Predicted change in Energy=-1.155636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752041 -1.704410 2.573854 2 9 0 -3.571268 -1.128357 1.738076 3 9 0 -7.008805 -1.120689 -1.436074 4 8 0 -0.871173 0.278331 -1.260924 5 7 0 -2.128079 2.044018 0.715200 6 7 0 1.549242 -1.019516 0.236846 7 7 0 -1.820497 2.737731 -0.403049 8 7 0 -3.479058 3.767460 0.724170 9 7 0 8.652205 0.948658 -1.669488 10 6 0 -1.560269 -0.213034 -0.138223 11 6 0 -0.887481 -1.563426 0.266932 12 6 0 -1.436791 0.806383 1.019165 13 6 0 -3.037174 -0.461807 -0.475030 14 6 0 -0.806414 -2.523506 -0.923102 15 6 0 0.477717 -1.381383 0.875889 16 6 0 -3.969423 -0.903089 0.465666 17 6 0 -3.516696 -0.256935 -1.771170 18 6 0 2.651967 -0.968339 1.060796 19 6 0 -5.304472 -1.131627 0.174965 20 6 0 -4.848133 -0.472635 -2.114411 21 6 0 -3.117751 2.669704 1.371125 22 6 0 2.405068 -1.308412 2.368685 23 6 0 -5.721092 -0.906893 -1.128928 24 6 0 3.947636 -0.565714 0.494566 25 6 0 -2.660996 3.759170 -0.354160 26 6 0 5.127569 -0.596362 1.254265 27 6 0 4.015796 -0.137595 -0.840007 28 6 0 6.337704 -0.207768 0.704014 29 6 0 5.220901 0.252661 -1.402144 30 6 0 6.391600 0.220691 -0.631169 31 6 0 7.637539 0.621884 -1.203454 32 1 0 -1.528690 -2.006810 1.034658 33 1 0 -0.378634 1.031349 1.175023 34 1 0 -1.858899 0.412908 1.943657 35 1 0 -0.152473 -2.116313 -1.695619 36 1 0 -1.797852 -2.689981 -1.351936 37 1 0 -0.406032 -3.487555 -0.598772 38 1 0 -1.069636 1.233182 -1.324993 39 1 0 -2.811745 0.074345 -2.525200 40 1 0 -5.990615 -1.472498 0.941038 41 1 0 -5.206727 -0.310179 -3.124574 42 1 0 -3.531010 2.300571 2.299463 43 1 0 3.088232 -1.343193 3.205311 44 1 0 -2.674655 4.519789 -1.122853 45 1 0 5.107961 -0.932403 2.285583 46 1 0 3.105740 -0.114586 -1.428666 47 1 0 7.243376 -0.236453 1.300329 48 1 0 5.261844 0.583449 -2.434551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440874 0.000000 3 F 8.755054 4.678882 0.000000 4 O 4.612116 4.273556 6.297496 0.000000 5 N 5.079409 3.632222 6.202003 2.933007 0.000000 6 N 2.562463 5.337150 8.720612 3.128280 4.810068 7 N 5.934014 4.753552 6.547754 2.772330 1.351415 8 N 7.159950 5.000553 6.404667 4.787033 2.189858 9 N 9.351862 12.858413 15.798858 9.555679 11.095091 10 C 3.863463 2.898695 5.674046 1.405969 2.478916 11 C 2.833689 3.091321 6.369212 2.393048 3.841053 12 C 3.675884 2.969183 6.386638 2.407814 1.449833 13 C 5.019751 2.372210 4.139032 2.420122 2.919291 14 C 3.915151 4.083225 6.379709 2.822872 5.029226 15 C 1.750053 4.147489 7.839716 3.023264 4.306897 16 C 5.232474 1.352146 3.591909 3.738451 3.484000 17 C 6.260713 3.616235 3.612919 2.746935 3.661240 18 C 2.537886 6.262026 9.979383 4.399669 5.660616 19 C 6.539426 2.333950 2.345275 4.868665 4.523942 20 C 7.406689 4.111205 2.355551 4.136254 4.662503 21 C 5.962778 3.842603 6.114552 4.206360 1.342078 22 C 1.712135 6.012211 10.155414 5.140581 5.875562 23 C 7.499872 3.590334 1.340989 4.994386 5.001843 24 C 3.978932 7.641780 11.139074 5.197604 6.616169 25 C 7.076213 5.393882 6.624727 4.017702 2.090282 26 C 4.702589 8.728509 12.442043 6.563245 7.739937 27 C 4.976088 8.074135 11.084385 4.922665 6.702633 28 C 6.077489 10.005224 13.547794 7.487670 8.760145 29 C 6.293600 9.437714 12.306623 6.093765 7.854910 30 C 6.766301 10.329182 13.491406 7.290254 8.816017 31 C 8.190836 11.719783 14.751477 8.515839 10.053407 32 H 2.768086 2.332080 6.076297 3.305132 4.107375 33 H 3.274069 3.895417 7.443673 2.596819 2.073040 34 H 3.420115 2.313000 6.347916 3.356048 2.059633 35 H 4.383629 4.945146 6.933103 2.537677 5.198405 36 H 4.783841 3.889967 5.442774 3.110931 5.176181 37 H 3.819201 4.587526 7.063975 3.851844 5.940562 38 H 5.210466 4.606237 6.389584 0.977360 2.437241 39 H 6.470308 4.494317 4.497735 2.325042 3.853207 40 H 6.941417 2.570396 2.609816 5.841465 5.228391 41 H 8.361990 5.195142 2.599123 4.755687 5.455656 42 H 5.870237 3.474813 6.144454 4.882678 2.131649 43 H 2.446836 6.822600 11.114950 6.184941 6.699534 44 H 8.009278 6.394559 7.120250 4.611028 3.131553 45 H 4.433186 8.698688 12.676837 7.056461 7.980317 46 H 4.907913 7.459117 10.164464 3.999795 6.053808 47 H 6.776001 10.860186 14.539409 8.524724 9.662664 48 H 7.117356 9.917912 12.428591 6.251752 8.164873 6 7 8 9 10 6 N 0.000000 7 N 5.087388 0.000000 8 N 6.959628 2.254282 0.000000 9 N 7.613139 10.699632 12.682380 0.000000 10 C 3.234216 2.974032 4.502200 10.391772 0.000000 11 C 2.496871 4.451893 5.945056 10.053153 1.562164 12 C 3.586408 2.428998 3.609135 10.442075 1.547257 13 C 4.674721 3.423818 4.418149 11.834598 1.535114 14 C 3.025985 5.383255 7.030845 10.103390 2.553941 15 C 1.299035 4.887184 6.495357 8.873009 2.558681 16 C 5.524634 4.316030 4.703329 12.934192 2.577766 17 C 5.502490 3.703629 4.735387 12.228898 2.548735 18 C 1.377503 5.990053 7.754391 6.865288 4.444217 19 C 6.854911 5.238713 5.256882 14.230897 3.867940 20 C 6.837682 4.733053 5.283021 13.582236 3.844835 21 C 6.056217 2.198906 1.324447 12.277589 3.607501 22 C 2.315305 6.473731 7.943038 7.773540 4.817504 23 C 7.398364 5.387469 5.505475 14.502653 4.333057 24 C 2.454516 6.707446 8.601447 5.395315 5.555342 25 C 6.396189 1.323694 1.353546 11.731052 4.127546 26 C 3.744145 7.882798 9.664263 4.833060 6.842013 27 C 2.832187 6.520793 8.594703 4.833660 5.620560 28 C 4.879195 8.744016 10.591113 3.511089 7.942756 29 C 4.217322 7.533595 9.621035 3.511371 6.913656 30 C 5.073460 8.592210 10.575746 2.591982 7.978931 31 C 6.468077 9.724809 11.712776 1.163407 9.296853 32 H 3.329403 4.966168 6.102665 10.940650 2.143428 33 H 2.966973 2.735145 4.159591 9.468586 2.160871 34 H 4.071912 3.303530 3.919832 11.127675 2.194359 35 H 2.798789 5.292899 7.179159 9.322933 2.833697 36 H 4.064200 5.510078 6.988219 11.069970 2.768540 37 H 3.257694 6.386956 7.989300 10.142883 3.502408 38 H 3.791109 1.917666 4.053017 9.732102 1.934085 39 H 5.276707 3.546790 4.964152 11.529042 2.710431 40 H 7.586206 6.076387 5.814817 15.069472 4.730646 41 H 7.579276 5.306883 5.867266 13.991853 4.714274 42 H 6.409862 3.228085 2.153140 12.884524 4.018002 43 H 3.359322 7.332791 8.683555 7.744291 5.836527 44 H 7.097464 2.103196 2.150478 11.889051 4.960944 45 H 4.107236 8.288677 9.912800 5.634061 7.131453 46 H 2.452654 5.784066 7.941319 5.652588 4.842166 47 H 5.845283 9.690256 11.460098 3.494152 8.920434 48 H 4.846573 7.676425 9.824399 3.494745 7.242150 11 12 13 14 15 11 C 0.000000 12 C 2.546290 0.000000 13 C 2.526906 2.530247 0.000000 14 C 1.531178 3.906141 3.070449 0.000000 15 C 1.505899 2.910702 3.876217 2.487933 0.000000 16 C 3.158150 3.105298 1.395968 3.815633 4.491559 17 C 3.574011 3.639041 1.397102 3.633482 4.922057 18 C 3.675872 4.457501 5.914529 4.279579 2.220846 19 C 4.439000 4.407665 2.451896 4.834833 5.829870 20 C 4.748409 4.805459 2.442798 4.686233 6.175143 21 C 4.910473 2.534062 3.636089 6.129861 5.439114 22 C 3.914495 4.588403 6.198504 4.756673 2.438944 23 C 5.073782 5.089681 2.798053 5.177824 6.532202 24 C 4.942226 5.581210 7.052551 5.333266 3.584838 25 C 5.644568 3.479031 4.239430 6.575347 6.147343 26 C 6.171780 6.716680 8.346951 6.608099 4.730809 27 C 5.224981 5.837663 7.069844 5.380817 4.124235 28 C 7.364248 7.846693 9.452144 7.684308 5.978826 29 C 6.587588 7.105928 8.340612 6.653204 5.509749 30 C 7.548158 8.021867 9.454733 7.708908 6.309666 31 C 8.922644 9.344385 10.754278 9.015122 7.720091 32 H 1.094140 2.814736 2.634713 2.149764 2.107614 33 H 2.795785 1.092976 3.466991 4.149954 2.577614 34 H 2.767843 1.089809 2.829047 4.236574 3.133589 35 H 2.167377 4.190664 3.542418 1.090975 2.747710 36 H 2.172242 4.239934 2.696227 1.092960 3.442942 37 H 2.164142 4.702987 4.011654 1.093109 2.718749 38 H 3.223108 2.410817 2.732514 3.787282 3.751550 39 H 3.765779 3.871550 2.131074 3.651972 4.950465 40 H 5.148268 5.092810 3.427762 5.608527 6.469301 41 H 5.632835 5.712241 3.427833 5.395188 7.033071 42 H 5.103910 2.873589 3.946190 6.409373 5.626121 43 H 4.948622 5.465870 7.200163 5.797000 3.498922 44 H 6.490840 4.462055 5.036606 7.289598 6.982568 45 H 6.357551 6.889192 8.613110 6.914268 4.860862 46 H 4.573839 5.241626 6.226185 4.622061 3.717829 47 H 8.302987 8.747105 10.435151 8.658717 6.874966 48 H 7.051332 7.539865 8.591041 6.982937 6.140640 16 17 18 19 20 16 C 0.000000 17 C 2.371900 0.000000 18 C 6.648401 6.824847 0.000000 19 C 1.385314 2.783643 8.007265 0.000000 20 C 2.759387 1.391785 8.159605 2.425646 0.000000 21 C 3.782863 4.312585 6.827980 4.545620 5.001747 22 C 6.664826 7.301458 1.373748 8.017523 8.567706 23 C 2.368774 2.386269 8.654871 1.387160 1.386295 24 C 7.924297 7.806738 1.470198 9.274908 9.175019 25 C 4.911288 4.343874 7.251140 5.584606 5.078408 26 C 9.136259 9.164704 2.510857 10.501376 10.529858 27 C 8.127390 7.590767 2.482583 9.427919 8.961338 28 C 10.333303 10.160618 3.780267 11.690752 11.538485 29 C 9.449155 8.760222 3.762491 10.732521 10.120219 30 C 10.479348 9.985093 4.273336 11.801556 11.358359 31 C 11.825103 11.203196 5.701892 13.132802 12.566615 32 H 2.738453 3.858355 4.307784 3.970081 4.825871 33 H 4.139928 4.493013 3.632677 5.471971 5.749675 34 H 2.893202 4.122732 4.799500 4.169633 5.117385 35 H 4.551062 3.844605 4.096407 5.568822 4.992623 36 H 3.348489 3.008304 5.346608 4.129925 3.847363 37 H 4.528825 4.635479 4.295575 5.490336 5.578456 38 H 4.022297 2.899591 4.938523 5.077010 4.220194 39 H 3.352741 1.084096 6.618059 3.867680 2.148211 40 H 2.153003 3.867032 8.658102 1.083445 3.411855 41 H 3.843473 2.165812 8.928022 3.401659 1.084164 42 H 3.717318 4.807400 7.102765 4.408927 5.376594 43 H 7.583524 8.340887 2.220313 8.925539 9.593915 44 H 5.797190 4.893510 7.953665 6.367006 5.534572 45 H 9.258069 9.555010 2.744686 10.626060 10.894730 46 H 7.366692 6.632815 2.670623 8.621930 7.991404 47 H 11.263566 11.189892 4.655541 12.629975 12.566655 48 H 9.789655 8.843591 4.630006 11.018081 10.170027 21 22 23 24 25 21 C 0.000000 22 C 6.879104 0.000000 23 C 5.081308 8.856014 0.000000 24 C 7.820229 2.538393 9.810018 0.000000 25 C 2.090973 7.665461 5.633524 7.943487 0.000000 26 C 8.869395 3.026708 11.111683 1.403682 9.067494 27 C 7.978567 3.776369 9.771504 1.403217 7.745991 28 C 9.906085 4.410009 12.217325 2.425782 9.891054 29 C 9.114069 4.958329 11.006654 2.426614 8.690120 30 C 10.021707 5.218211 12.175243 2.803333 9.723532 31 C 11.247146 6.623064 13.446031 4.231908 10.799245 32 H 4.950566 4.212106 4.844291 5.688463 6.038001 33 H 3.197723 3.827311 6.132441 4.661571 3.871510 34 H 2.646816 4.617900 5.108737 6.064109 4.137728 35 H 6.411220 4.869526 5.726548 4.900220 6.527901 36 H 6.154951 5.780682 4.315200 6.397868 6.582714 37 H 7.010404 4.632142 5.932180 5.356021 7.593400 38 H 3.677965 5.672435 5.123906 5.632037 3.139357 39 H 4.691575 7.285414 3.372937 7.430874 4.279495 40 H 5.059264 8.517780 2.162709 9.989515 6.335159 41 H 5.784015 9.439904 2.145516 9.847124 5.542160 42 H 1.081136 6.947414 5.180555 8.209956 3.150580 43 H 7.614579 1.080679 9.827521 2.948082 8.470984 44 H 3.136729 8.483063 6.223318 8.504889 1.081488 45 H 9.026281 2.730187 11.354643 2.165307 9.451762 46 H 7.370410 4.041787 8.867388 2.147354 7.029637 47 H 10.761213 5.069487 13.207127 3.408748 10.807355 48 H 9.436803 5.900118 11.160227 3.409905 8.785479 26 27 28 29 30 26 C 0.000000 27 C 2.415053 0.000000 28 C 1.384994 2.789298 0.000000 29 C 2.790351 1.385849 2.427993 0.000000 30 C 2.412511 2.411728 1.403281 1.402127 0.000000 31 C 3.718125 3.718323 2.452821 2.452742 1.428576 32 H 6.807598 6.144075 8.076264 7.523311 8.394507 33 H 5.742299 4.973709 6.845908 6.213126 7.053763 34 H 7.092575 6.524100 8.313017 7.832218 8.645081 35 H 6.236258 4.692746 7.177965 5.879738 7.029903 36 H 7.690058 6.369871 8.750748 7.610819 8.721161 37 H 6.512563 5.552746 7.611322 6.804190 7.743381 38 H 6.957381 5.289220 7.814211 6.366964 7.561519 39 H 8.818555 7.035631 9.706690 8.112734 9.397358 40 H 11.157049 10.250967 12.395288 11.582951 12.595951 41 H 11.227369 9.502840 12.163161 10.583903 11.875188 42 H 9.189976 8.529665 10.306733 9.720688 10.553326 43 H 2.919459 4.321857 4.254968 5.321999 5.298732 44 H 9.628105 8.156798 10.339723 8.979209 10.045944 45 H 1.084862 3.404976 2.130428 3.875109 3.388924 46 H 3.393821 1.084090 3.873319 2.146970 3.397836 47 H 2.146693 3.874027 1.084737 3.410718 2.159904 48 H 3.875222 2.148281 3.410879 1.084878 2.158733 31 32 33 34 35 31 C 0.000000 32 H 9.794843 0.000000 33 H 8.371609 3.251575 0.000000 34 H 10.006514 2.605830 1.778891 0.000000 35 H 8.271894 3.059473 4.266088 4.749018 0.000000 36 H 10.000855 2.496999 4.716778 4.526873 1.776087 37 H 9.052743 2.474079 4.854647 4.877333 1.774168 38 H 8.729453 4.034381 2.601595 3.461194 3.492515 39 H 10.546769 4.318567 4.530732 4.581837 3.543855 40 H 13.953919 4.494777 6.149660 4.650922 6.438195 41 H 13.020546 5.805663 6.602781 6.117007 5.554234 42 H 11.824758 4.915541 3.579492 2.546728 6.847192 43 H 6.632868 5.144715 4.666870 5.399052 5.926128 44 H 11.024587 6.968829 4.766672 5.189934 7.122311 45 H 4.581262 6.838443 5.932317 7.103795 6.702520 46 H 4.596772 5.579106 4.498136 6.024820 3.833292 47 H 2.676012 8.952870 7.727745 9.148056 8.198058 48 H 2.676005 8.053336 6.711530 8.360788 6.095045 36 37 38 39 40 36 H 0.000000 37 H 1.772159 0.000000 38 H 3.990267 4.822150 0.000000 39 H 3.169546 4.710171 2.412124 0.000000 40 H 4.931455 6.133436 6.055711 4.951034 0.000000 41 H 4.519528 6.286659 4.768226 2.498609 4.300542 42 H 6.422005 7.188022 4.509364 5.361977 4.704362 43 H 6.815875 5.592782 6.667025 8.346131 9.357836 44 H 7.266502 8.338997 3.663159 4.663405 7.152813 45 H 8.000680 6.726992 7.475876 9.320886 11.192760 46 H 5.539293 4.939452 4.388734 6.021188 9.497531 47 H 9.736432 8.525824 8.840718 10.762747 13.296443 48 H 7.856635 7.215815 6.460720 8.090133 11.926414 41 42 43 44 45 41 H 0.000000 42 H 6.248537 0.000000 43 H 10.485271 7.609989 0.000000 44 H 5.809205 4.167796 9.290771 0.000000 45 H 11.664037 9.224105 2.256979 10.095194 0.000000 46 H 8.485957 7.986136 4.794114 7.415114 4.298065 47 H 13.213261 11.114051 4.703090 11.263258 2.452564 48 H 10.529278 10.132802 6.343863 8.955632 4.959955 46 47 48 46 H 0.000000 47 H 4.958054 0.000000 48 H 2.479484 4.306743 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739244 0.0624093 0.0594919 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5972932166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000012 -0.000092 -0.000033 Rot= 1.000000 -0.000036 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3486 3322. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3510 3295. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935335 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000178 -0.000004185 -0.000027428 2 9 0.000000662 -0.000006469 -0.000003126 3 9 -0.000028427 -0.000000652 -0.000006208 4 8 -0.000010829 0.000008241 -0.000000788 5 7 -0.000013525 0.000060145 0.000041587 6 7 -0.000001647 0.000008876 0.000017275 7 7 0.000003805 -0.000005731 -0.000015721 8 7 -0.000000383 -0.000007866 -0.000005507 9 7 -0.000024190 0.000002499 0.000015807 10 6 0.000000144 -0.000037612 0.000020763 11 6 0.000001028 0.000034251 -0.000015829 12 6 -0.000003759 -0.000010385 -0.000032147 13 6 -0.000001058 0.000005253 -0.000019613 14 6 -0.000002991 0.000006132 0.000007562 15 6 0.000001580 -0.000007594 0.000006840 16 6 0.000022304 -0.000004589 0.000014180 17 6 0.000012968 0.000005284 0.000013106 18 6 0.000012151 0.000004998 -0.000006306 19 6 -0.000039802 0.000000609 -0.000030885 20 6 -0.000017308 -0.000002182 -0.000001501 21 6 0.000008892 -0.000030494 -0.000011486 22 6 -0.000002873 -0.000007609 -0.000000082 23 6 0.000047125 0.000002732 0.000028182 24 6 -0.000004398 -0.000008716 -0.000012288 25 6 0.000013580 -0.000006117 0.000016578 26 6 -0.000006098 0.000010910 -0.000021304 27 6 -0.000002318 -0.000016993 0.000030275 28 6 -0.000017824 0.000001424 -0.000022464 29 6 0.000013176 0.000003387 0.000008116 30 6 -0.000006284 0.000002245 0.000017561 31 6 0.000041195 0.000000413 -0.000035767 32 1 -0.000000403 -0.000012127 0.000006367 33 1 0.000001711 0.000003082 -0.000000945 34 1 0.000003695 -0.000004167 0.000007956 35 1 -0.000003624 0.000001264 -0.000000010 36 1 -0.000007627 -0.000001006 -0.000008537 37 1 0.000003715 -0.000004737 -0.000007733 38 1 0.000005468 0.000005558 0.000006134 39 1 -0.000001218 0.000004587 0.000000911 40 1 0.000007081 -0.000000509 0.000002069 41 1 0.000003391 0.000004292 0.000005339 42 1 -0.000002648 0.000002400 0.000012994 43 1 -0.000000683 -0.000006477 -0.000003316 44 1 -0.000002866 0.000003857 0.000008265 45 1 0.000002081 -0.000001912 0.000008502 46 1 -0.000004723 0.000003612 -0.000005966 47 1 0.000001157 -0.000001022 -0.000002229 48 1 0.000000774 0.000003101 0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060145 RMS 0.000014590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028883 RMS 0.000007338 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.13D-07 DEPred=-1.16D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 4.76D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00114 0.00332 0.00400 0.00498 0.00710 Eigenvalues --- 0.00797 0.00987 0.01277 0.01491 0.01682 Eigenvalues --- 0.01717 0.01758 0.01797 0.02001 0.02050 Eigenvalues --- 0.02062 0.02125 0.02132 0.02160 0.02167 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02270 0.02275 Eigenvalues --- 0.02395 0.02499 0.02502 0.02648 0.02915 Eigenvalues --- 0.03856 0.04201 0.04820 0.04986 0.05263 Eigenvalues --- 0.05500 0.05600 0.05678 0.05765 0.05932 Eigenvalues --- 0.06631 0.07831 0.08368 0.09358 0.12793 Eigenvalues --- 0.14823 0.15884 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16091 0.16145 0.16181 0.17097 Eigenvalues --- 0.17396 0.18894 0.19315 0.21985 0.22291 Eigenvalues --- 0.22660 0.23030 0.23491 0.23825 0.24110 Eigenvalues --- 0.24454 0.24678 0.24720 0.24953 0.24989 Eigenvalues --- 0.25006 0.25201 0.25585 0.25868 0.26020 Eigenvalues --- 0.27195 0.27636 0.29073 0.29716 0.30545 Eigenvalues --- 0.31626 0.31995 0.32981 0.33365 0.34430 Eigenvalues --- 0.34463 0.34496 0.34579 0.34791 0.35084 Eigenvalues --- 0.35397 0.35400 0.35464 0.35475 0.35514 Eigenvalues --- 0.35568 0.35619 0.35806 0.35883 0.36000 Eigenvalues --- 0.36359 0.40150 0.41437 0.41629 0.42306 Eigenvalues --- 0.42831 0.43468 0.44713 0.45469 0.46237 Eigenvalues --- 0.46612 0.46804 0.47270 0.47505 0.47565 Eigenvalues --- 0.47794 0.48349 0.48744 0.50531 0.52140 Eigenvalues --- 0.52989 0.53654 0.55775 0.57681 0.61409 Eigenvalues --- 0.63299 0.66113 1.27355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.10569559D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91091 -0.35383 -0.55188 -0.14022 0.09997 RFO-DIIS coefs: 0.04318 -0.00813 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00157398 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30712 -0.00002 0.00036 -0.00020 0.00015 3.30727 R2 3.23547 -0.00000 -0.00010 0.00004 -0.00006 3.23541 R3 2.55519 -0.00000 0.00007 -0.00003 0.00004 2.55523 R4 2.53410 0.00003 -0.00009 0.00007 -0.00002 2.53408 R5 2.65690 -0.00000 -0.00016 0.00006 -0.00010 2.65680 R6 1.84694 0.00000 -0.00006 0.00004 -0.00002 1.84692 R7 2.55380 0.00001 -0.00009 0.00004 -0.00005 2.55376 R8 2.73979 0.00001 -0.00007 0.00008 0.00000 2.73979 R9 2.53616 -0.00002 0.00006 -0.00005 0.00001 2.53617 R10 2.45482 -0.00001 -0.00006 0.00002 -0.00004 2.45478 R11 2.60310 -0.00000 0.00011 -0.00004 0.00006 2.60317 R12 2.50142 -0.00001 -0.00001 -0.00001 -0.00002 2.50140 R13 2.50284 -0.00000 0.00001 -0.00002 -0.00001 2.50283 R14 2.55783 -0.00000 0.00010 -0.00005 0.00005 2.55788 R15 2.19852 -0.00003 0.00004 -0.00004 0.00001 2.19853 R16 2.95206 -0.00002 0.00007 -0.00006 0.00001 2.95207 R17 2.92389 -0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90094 -0.00001 -0.00002 0.00002 0.00000 2.90095 R19 2.89351 -0.00000 -0.00004 0.00002 -0.00002 2.89349 R20 2.84574 -0.00000 -0.00004 0.00002 -0.00003 2.84571 R21 2.06763 0.00001 -0.00002 0.00001 -0.00000 2.06762 R22 2.06543 0.00000 -0.00001 0.00001 0.00000 2.06543 R23 2.05944 0.00001 -0.00004 0.00003 -0.00001 2.05943 R24 2.63800 0.00000 -0.00013 0.00008 -0.00006 2.63794 R25 2.64014 -0.00001 0.00012 -0.00007 0.00005 2.64019 R26 2.06164 -0.00000 0.00003 -0.00002 0.00001 2.06165 R27 2.06539 0.00001 -0.00002 0.00003 0.00001 2.06540 R28 2.06568 0.00001 -0.00000 0.00001 0.00001 2.06568 R29 2.61786 0.00002 0.00001 0.00003 0.00004 2.61790 R30 2.63009 0.00001 -0.00009 0.00005 -0.00004 2.63005 R31 2.04864 0.00000 -0.00000 -0.00000 -0.00000 2.04864 R32 2.59601 0.00000 -0.00003 0.00001 -0.00002 2.59599 R33 2.77827 -0.00001 -0.00003 0.00001 -0.00003 2.77825 R34 2.62135 -0.00002 -0.00000 -0.00004 -0.00004 2.62131 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61972 -0.00000 0.00009 -0.00005 0.00004 2.61976 R37 2.04877 -0.00001 0.00001 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00002 0.00002 0.00000 2.04305 R39 2.04219 -0.00000 -0.00001 0.00000 -0.00001 2.04218 R40 2.65257 -0.00001 0.00003 -0.00003 0.00000 2.65258 R41 2.65170 -0.00002 0.00002 -0.00003 -0.00001 2.65168 R42 2.04372 0.00000 -0.00001 0.00000 -0.00001 2.04371 R43 2.61726 0.00000 0.00006 -0.00003 0.00003 2.61728 R44 2.05009 0.00001 -0.00005 0.00005 -0.00000 2.05009 R45 2.61887 0.00001 -0.00002 0.00002 0.00000 2.61888 R46 2.04863 0.00001 -0.00001 0.00001 0.00001 2.04864 R47 2.65182 -0.00002 -0.00001 -0.00002 -0.00003 2.65179 R48 2.04986 0.00000 -0.00003 0.00001 -0.00001 2.04984 R49 2.64964 -0.00001 0.00003 -0.00003 0.00000 2.64964 R50 2.05012 -0.00000 -0.00003 0.00001 -0.00001 2.05011 R51 2.69962 0.00002 -0.00006 0.00006 0.00000 2.69962 A1 1.56318 0.00001 -0.00009 0.00006 -0.00003 1.56315 A2 1.86947 0.00000 0.00010 -0.00006 0.00004 1.86951 A3 2.09804 -0.00003 0.00003 -0.00007 -0.00004 2.09800 A4 1.91021 0.00002 -0.00003 0.00007 0.00003 1.91024 A5 2.27459 0.00001 0.00002 -0.00000 0.00001 2.27460 A6 1.95673 0.00001 0.00001 0.00003 0.00004 1.95676 A7 1.79367 -0.00001 0.00004 -0.00007 -0.00003 1.79364 A8 1.79179 0.00001 -0.00008 0.00003 -0.00005 1.79174 A9 1.87352 0.00001 0.00013 -0.00010 0.00003 1.87356 A10 1.90492 -0.00002 0.00020 -0.00018 0.00001 1.90493 A11 1.93155 0.00000 -0.00005 0.00003 -0.00001 1.93153 A12 1.91895 0.00001 -0.00021 0.00019 -0.00002 1.91893 A13 1.90833 -0.00001 -0.00007 0.00005 -0.00003 1.90831 A14 1.92588 0.00001 0.00000 0.00001 0.00002 1.92590 A15 1.94255 -0.00001 0.00010 -0.00008 0.00002 1.94257 A16 1.97232 0.00000 -0.00004 0.00006 0.00003 1.97234 A17 1.85447 0.00001 -0.00018 0.00015 -0.00004 1.85444 A18 1.91993 0.00001 -0.00016 0.00012 -0.00004 1.91990 A19 1.89893 -0.00000 0.00009 -0.00009 -0.00001 1.89892 A20 1.87185 -0.00001 0.00021 -0.00017 0.00004 1.87189 A21 1.94716 -0.00000 -0.00012 0.00011 -0.00001 1.94716 A22 1.89210 -0.00001 0.00000 -0.00005 -0.00005 1.89205 A23 1.87694 0.00001 0.00010 -0.00004 0.00005 1.87699 A24 1.89604 0.00000 0.00003 0.00001 0.00004 1.89608 A25 1.94525 -0.00000 -0.00002 -0.00001 -0.00003 1.94523 A26 1.90533 -0.00000 0.00000 -0.00001 -0.00001 1.90532 A27 2.14823 -0.00000 0.00019 -0.00009 0.00011 2.14833 A28 2.10597 0.00000 -0.00011 0.00005 -0.00006 2.10592 A29 2.02897 0.00000 -0.00009 0.00004 -0.00005 2.02892 A30 1.92628 -0.00000 0.00005 -0.00003 0.00002 1.92629 A31 1.93095 0.00000 0.00003 -0.00000 0.00003 1.93098 A32 1.91961 0.00001 -0.00006 0.00006 0.00000 1.91961 A33 1.89943 -0.00000 0.00002 -0.00003 -0.00001 1.89942 A34 1.89623 -0.00000 -0.00003 -0.00000 -0.00003 1.89619 A35 1.89056 -0.00000 -0.00001 0.00000 -0.00001 1.89055 A36 1.98167 -0.00000 -0.00002 -0.00001 -0.00003 1.98165 A37 2.10847 -0.00001 -0.00003 -0.00002 -0.00004 2.10842 A38 2.19264 0.00002 0.00004 0.00003 0.00007 2.19272 A39 2.08305 0.00000 -0.00002 0.00003 0.00000 2.08306 A40 2.04178 0.00000 -0.00008 0.00002 -0.00005 2.04172 A41 2.15835 -0.00000 0.00010 -0.00005 0.00005 2.15840 A42 2.13461 -0.00000 0.00003 -0.00001 0.00001 2.13462 A43 2.05657 0.00000 -0.00001 0.00001 0.00000 2.05658 A44 2.09197 0.00000 -0.00002 0.00000 -0.00002 2.09195 A45 2.00028 -0.00001 -0.00005 -0.00001 -0.00006 2.00022 A46 2.07750 -0.00001 -0.00002 0.00000 -0.00002 2.07748 A47 2.20540 0.00001 0.00007 0.00001 0.00008 2.20548 A48 2.04875 -0.00000 0.00000 -0.00001 -0.00000 2.04875 A49 2.11046 -0.00001 0.00001 -0.00003 -0.00002 2.11044 A50 2.12398 0.00001 -0.00001 0.00004 0.00002 2.12400 A51 2.06648 0.00000 0.00004 -0.00001 0.00002 2.06651 A52 2.12114 -0.00000 0.00002 -0.00002 -0.00000 2.12114 A53 2.09556 0.00000 -0.00006 0.00004 -0.00002 2.09554 A54 1.92713 -0.00001 0.00005 -0.00005 0.00000 1.92713 A55 2.14404 0.00001 -0.00016 0.00012 -0.00005 2.14399 A56 2.21199 -0.00000 0.00011 -0.00006 0.00005 2.21204 A57 1.92289 -0.00000 0.00015 -0.00007 0.00008 1.92297 A58 2.10613 0.00000 -0.00016 0.00006 -0.00009 2.10603 A59 2.25416 0.00000 0.00001 0.00001 0.00002 2.25418 A60 2.06903 -0.00000 0.00008 -0.00004 0.00004 2.06907 A61 2.08496 -0.00000 0.00000 -0.00001 -0.00001 2.08495 A62 2.12919 0.00001 -0.00008 0.00005 -0.00003 2.12916 A63 2.12514 0.00001 0.00005 0.00001 0.00006 2.12520 A64 2.08594 -0.00000 -0.00004 0.00002 -0.00002 2.08592 A65 2.07210 -0.00001 -0.00001 -0.00003 -0.00004 2.07207 A66 2.00194 0.00000 0.00001 0.00003 0.00004 2.00198 A67 2.12290 0.00000 0.00001 -0.00001 0.00000 2.12290 A68 2.15833 -0.00000 -0.00002 -0.00002 -0.00004 2.15829 A69 2.10985 0.00000 -0.00000 0.00001 0.00001 2.10986 A70 2.10143 0.00000 0.00007 -0.00001 0.00006 2.10148 A71 2.07189 -0.00000 -0.00007 -0.00000 -0.00007 2.07183 A72 2.11057 0.00000 0.00004 -0.00000 0.00004 2.11061 A73 2.07389 0.00000 -0.00007 0.00003 -0.00003 2.07385 A74 2.09873 -0.00000 0.00002 -0.00003 -0.00001 2.09872 A75 2.09121 0.00001 -0.00004 0.00005 0.00001 2.09122 A76 2.09866 -0.00000 0.00001 -0.00002 -0.00001 2.09864 A77 2.09331 -0.00001 0.00003 -0.00003 0.00000 2.09332 A78 2.09046 0.00001 -0.00005 0.00004 -0.00001 2.09045 A79 2.09982 -0.00000 0.00004 -0.00002 0.00002 2.09984 A80 2.09290 -0.00000 0.00001 -0.00002 -0.00001 2.09290 A81 2.09217 -0.00002 0.00006 -0.00007 -0.00001 2.09216 A82 2.09486 0.00001 -0.00006 0.00005 -0.00000 2.09486 A83 2.09616 0.00000 -0.00001 0.00002 0.00001 2.09617 A84 3.14158 -0.00001 -0.00029 0.00026 -0.00003 3.14156 A85 3.14153 -0.00002 0.00018 -0.00052 -0.00034 3.14119 D1 0.00675 0.00000 -0.00009 0.00019 0.00010 0.00684 D2 3.11964 0.00000 -0.00010 0.00022 0.00012 3.11976 D3 -0.00426 -0.00000 0.00015 -0.00025 -0.00010 -0.00436 D4 3.13299 0.00000 0.00029 -0.00006 0.00023 3.13321 D5 -2.80561 -0.00000 0.00074 -0.00013 0.00061 -2.80500 D6 -0.72643 0.00001 0.00068 -0.00007 0.00061 -0.72582 D7 1.39626 0.00001 0.00078 -0.00015 0.00063 1.39689 D8 3.11467 -0.00000 0.00042 -0.00010 0.00032 3.11499 D9 -0.00145 0.00000 -0.00024 0.00026 0.00002 -0.00143 D10 -0.98023 0.00000 -0.00032 0.00021 -0.00011 -0.98034 D11 1.10686 0.00000 -0.00035 0.00025 -0.00010 1.10677 D12 -3.11837 -0.00000 -0.00030 0.00019 -0.00011 -3.11847 D13 2.12985 -0.00001 0.00050 -0.00023 0.00027 2.13012 D14 -2.06624 -0.00001 0.00047 -0.00019 0.00028 -2.06596 D15 -0.00829 -0.00001 0.00053 -0.00025 0.00028 -0.00801 D16 -0.00355 -0.00000 0.00018 -0.00006 0.00012 -0.00343 D17 -3.13852 -0.00000 -0.00010 -0.00002 -0.00012 -3.13865 D18 -3.11627 0.00001 -0.00057 0.00035 -0.00022 -3.11649 D19 0.03195 0.00001 -0.00085 0.00038 -0.00047 0.03148 D20 -0.00720 -0.00000 -0.00000 -0.00006 -0.00007 -0.00726 D21 -3.11847 -0.00000 0.00002 -0.00010 -0.00008 -3.11855 D22 0.00387 -0.00000 0.00012 -0.00014 -0.00002 0.00386 D23 -3.13427 -0.00000 -0.00007 -0.00004 -0.00010 -3.13437 D24 0.00608 -0.00001 0.00023 -0.00039 -0.00015 0.00592 D25 -3.14016 -0.00000 0.00006 0.00000 0.00006 -3.14009 D26 0.00674 -0.00000 -0.00003 -0.00017 -0.00020 0.00654 D27 3.14139 -0.00000 0.00026 -0.00020 0.00006 3.14145 D28 -0.00814 0.00001 -0.00013 0.00035 0.00022 -0.00792 D29 3.13819 -0.00000 0.00005 -0.00004 0.00000 3.13820 D30 -0.92430 -0.00001 0.00017 -0.00028 -0.00012 -0.92442 D31 1.24624 0.00000 0.00001 -0.00014 -0.00013 1.24611 D32 -2.98889 -0.00000 0.00012 -0.00022 -0.00009 -2.98899 D33 -2.99444 0.00000 -0.00003 -0.00011 -0.00014 -2.99458 D34 -0.82390 0.00001 -0.00019 0.00003 -0.00015 -0.82406 D35 1.22415 0.00001 -0.00007 -0.00004 -0.00012 1.22404 D36 1.17185 -0.00001 0.00014 -0.00027 -0.00013 1.17172 D37 -2.94079 0.00000 -0.00002 -0.00013 -0.00015 -2.94094 D38 -0.89274 -0.00000 0.00010 -0.00021 -0.00011 -0.89285 D39 1.15784 -0.00001 -0.00033 -0.00007 -0.00040 1.15743 D40 -0.92693 -0.00000 -0.00028 -0.00008 -0.00036 -0.92729 D41 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-0.00026 3.10743 D59 1.01978 -0.00000 -0.00021 -0.00006 -0.00027 1.01951 D60 -3.11795 0.00000 -0.00038 0.00012 -0.00026 -3.11821 D61 1.06194 0.00000 -0.00045 0.00017 -0.00028 1.06166 D62 -1.02597 0.00000 -0.00042 0.00013 -0.00029 -1.02626 D63 1.93086 0.00000 0.00022 0.00013 0.00036 1.93122 D64 -1.24310 0.00001 0.00021 0.00017 0.00038 -1.24272 D65 -2.16948 0.00000 0.00020 0.00017 0.00037 -2.16911 D66 0.93974 0.00000 0.00018 0.00021 0.00039 0.94014 D67 -0.10695 -0.00000 0.00034 0.00003 0.00036 -0.10659 D68 3.00228 -0.00000 0.00032 0.00006 0.00038 3.00266 D69 -0.00089 -0.00000 0.00004 -0.00002 0.00002 -0.00087 D70 -3.14137 -0.00000 0.00014 -0.00013 0.00002 -3.14136 D71 3.13551 -0.00000 -0.00012 0.00010 -0.00003 3.13548 D72 -0.00497 -0.00000 -0.00002 -0.00001 -0.00003 -0.00500 D73 3.14081 -0.00000 -0.00011 0.00008 -0.00002 3.14079 D74 0.00758 -0.00000 -0.00015 0.00010 -0.00005 0.00752 D75 0.00428 0.00000 0.00005 -0.00003 0.00002 0.00430 D76 -3.12896 0.00000 0.00000 -0.00001 -0.00001 -3.12897 D77 -3.13838 0.00000 0.00009 -0.00007 0.00002 -3.13836 D78 0.00320 0.00000 0.00011 -0.00008 0.00003 0.00323 D79 0.00212 0.00000 -0.00001 0.00003 0.00002 0.00215 D80 -3.13948 0.00000 0.00001 0.00002 0.00003 -3.13945 D81 -0.00087 0.00000 -0.00005 0.00005 -0.00000 -0.00087 D82 -3.14097 -0.00000 0.00000 -0.00001 -0.00000 -3.14098 D83 3.13221 0.00000 -0.00000 0.00003 0.00003 3.13223 D84 -0.00790 0.00000 0.00005 -0.00003 0.00002 -0.00787 D85 0.00127 0.00000 -0.00018 0.00027 0.00009 0.00136 D86 -3.13550 -0.00000 -0.00034 0.00007 -0.00027 -3.13577 D87 3.13912 0.00000 0.00002 0.00016 0.00019 3.13930 D88 0.00234 -0.00000 -0.00014 -0.00004 -0.00018 0.00217 D89 -3.05130 -0.00001 -0.00241 -0.00031 -0.00272 -3.05402 D90 0.09065 -0.00001 -0.00252 -0.00018 -0.00270 0.08795 D91 0.09419 -0.00001 -0.00263 -0.00020 -0.00282 0.09137 D92 -3.04705 -0.00001 -0.00273 -0.00007 -0.00280 -3.04984 D93 -3.14150 0.00000 -0.00004 0.00005 0.00000 -3.14150 D94 0.00166 0.00000 0.00001 -0.00001 -0.00001 0.00165 D95 0.00010 0.00000 -0.00006 0.00006 -0.00000 0.00009 D96 -3.13992 0.00000 -0.00001 -0.00000 -0.00001 -3.13994 D97 3.14092 -0.00000 0.00007 -0.00009 -0.00001 3.14091 D98 -0.00225 -0.00000 0.00002 -0.00003 -0.00000 -0.00226 D99 -0.00214 -0.00000 0.00002 -0.00003 -0.00001 -0.00215 D100 3.13787 0.00000 -0.00003 0.00003 -0.00000 3.13787 D101 -3.13693 -0.00000 -0.00022 0.00008 -0.00015 -3.13708 D102 0.01141 -0.00000 -0.00043 0.00008 -0.00035 0.01105 D103 0.00431 -0.00000 -0.00012 -0.00005 -0.00017 0.00413 D104 -3.13054 -0.00000 -0.00033 -0.00005 -0.00038 -3.13092 D105 3.13787 -0.00000 0.00019 -0.00008 0.00011 3.13798 D106 -0.00181 -0.00000 0.00017 -0.00008 0.00009 -0.00172 D107 -0.00338 0.00000 0.00009 0.00005 0.00014 -0.00325 D108 3.14013 0.00000 0.00007 0.00005 0.00012 3.14024 D109 -0.00229 0.00000 0.00007 0.00002 0.00008 -0.00220 D110 -3.14060 0.00000 -0.00001 0.00000 -0.00001 -3.14061 D111 3.13267 0.00000 0.00027 0.00002 0.00028 3.13296 D112 -0.00564 0.00000 0.00019 -0.00000 0.00019 -0.00545 D113 0.00045 0.00000 0.00000 -0.00001 -0.00001 0.00044 D114 -3.13988 -0.00000 -0.00004 -0.00001 -0.00005 -3.13993 D115 3.14010 0.00000 0.00002 -0.00001 0.00001 3.14011 D116 -0.00023 -0.00000 -0.00002 -0.00001 -0.00003 -0.00026 D117 -0.00072 0.00000 0.00003 0.00002 0.00005 -0.00068 D118 -3.14106 0.00000 0.00001 -0.00000 0.00000 -3.14106 D119 3.13760 0.00000 0.00010 0.00003 0.00014 3.13774 D120 -0.00273 0.00000 0.00008 0.00001 0.00009 -0.00264 D121 0.00164 -0.00000 -0.00006 -0.00002 -0.00008 0.00155 D122 -3.14122 -0.00000 -0.00004 0.00000 -0.00004 -3.14126 D123 -3.14121 -0.00000 -0.00002 -0.00002 -0.00004 -3.14126 D124 -0.00088 -0.00000 0.00001 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.010124 0.000006 NO RMS Displacement 0.001574 0.000004 NO Predicted change in Energy=-9.623392D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752111 -1.705579 2.573583 2 9 0 -3.571407 -1.129972 1.737634 3 9 0 -7.008837 -1.120502 -1.436624 4 8 0 -0.871299 0.278466 -1.260620 5 7 0 -2.127756 2.043959 0.715590 6 7 0 1.549059 -1.019510 0.236801 7 7 0 -1.819530 2.737790 -0.402377 8 7 0 -3.477924 3.768039 0.724693 9 7 0 8.651785 0.949164 -1.669823 10 6 0 -1.560386 -0.213106 -0.138070 11 6 0 -0.887640 -1.563595 0.266857 12 6 0 -1.436927 0.806062 1.019537 13 6 0 -3.037279 -0.461823 -0.474975 14 6 0 -0.806700 -2.523531 -0.923288 15 6 0 0.477612 -1.381749 0.875717 16 6 0 -3.969515 -0.903851 0.465338 17 6 0 -3.516814 -0.256143 -1.771011 18 6 0 2.651866 -0.968561 1.060712 19 6 0 -5.304553 -1.132347 0.174465 20 6 0 -4.848196 -0.471765 -2.114427 21 6 0 -3.117244 2.669985 1.371482 22 6 0 2.405020 -1.309200 2.368453 23 6 0 -5.721171 -0.906791 -1.129264 24 6 0 3.947455 -0.565690 0.494510 25 6 0 -2.659469 3.759667 -0.353369 26 6 0 5.126963 -0.593445 1.254983 27 6 0 4.015994 -0.140230 -0.840887 28 6 0 6.337044 -0.204809 0.704611 29 6 0 5.221028 0.250078 -1.403148 30 6 0 6.391313 0.220863 -0.631434 31 6 0 7.637198 0.622078 -1.203825 32 1 0 -1.528855 -2.007026 1.034551 33 1 0 -0.378758 1.030738 1.175736 34 1 0 -1.859381 0.412507 1.943832 35 1 0 -0.152969 -2.116188 -1.695907 36 1 0 -1.798201 -2.690114 -1.351947 37 1 0 -0.406107 -3.487563 -0.599151 38 1 0 -1.069282 1.233439 -1.324197 39 1 0 -2.811899 0.075745 -2.524806 40 1 0 -5.990651 -1.473796 0.940318 41 1 0 -5.206780 -0.308673 -3.124490 42 1 0 -3.530950 2.300701 2.299562 43 1 0 3.088233 -1.344496 3.205014 44 1 0 -2.672583 4.520486 -1.121868 45 1 0 5.107109 -0.927046 2.287087 46 1 0 3.106253 -0.119352 -1.430116 47 1 0 7.242366 -0.231245 1.301550 48 1 0 5.262250 0.578748 -2.436212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.441052 0.000000 3 F 8.755363 4.678881 0.000000 4 O 4.612267 4.273617 6.297416 0.000000 5 N 5.079843 3.633530 6.202482 2.932756 0.000000 6 N 2.562492 5.337028 8.720557 3.128121 4.809683 7 N 5.934071 4.754819 6.548663 2.772002 1.351390 8 N 7.160452 5.002529 6.405971 4.786761 2.189860 9 N 9.351952 12.858460 15.798511 9.555439 11.094471 10 C 3.863700 2.898812 5.674083 1.405917 2.478908 11 C 2.833712 3.090925 6.369241 2.393040 3.841054 12 C 3.676314 2.969831 6.386748 2.407780 1.449834 13 C 5.019970 2.372204 4.139070 2.420069 2.919524 14 C 3.914977 4.082416 6.379538 2.822969 5.029222 15 C 1.750133 4.147390 7.839775 3.023212 4.306862 16 C 5.232706 1.352167 3.591918 3.738414 3.484865 17 C 6.260996 3.616234 3.612915 2.746825 3.661029 18 C 2.537921 6.262061 9.979426 4.399585 5.660316 19 C 6.539690 2.333945 2.345278 4.868635 4.524795 20 C 7.406967 4.111180 2.355556 4.136126 4.662473 21 C 5.963432 3.844478 6.115369 4.206138 1.342084 22 C 1.712105 6.012299 10.155536 5.140537 5.875516 23 C 7.500168 3.590320 1.340979 4.994331 5.002304 24 C 3.978959 7.641797 11.139004 5.197448 6.615689 25 C 7.076357 5.395599 6.626197 4.017389 2.090226 26 C 4.702646 8.728256 12.441872 6.562594 7.738074 27 C 4.976128 8.074467 11.084346 4.923121 6.703654 28 C 6.077569 10.005023 13.547543 7.487049 8.758421 29 C 6.293663 9.438006 12.306470 6.094060 7.855679 30 C 6.766381 10.329232 13.491167 7.290043 8.815480 31 C 8.190924 11.719842 14.751174 8.515623 10.052872 32 H 2.768085 2.331431 6.076416 3.305095 4.107420 33 H 3.274183 3.895820 7.443803 2.596987 2.073004 34 H 3.420930 2.313610 6.347794 3.356007 2.059670 35 H 4.383642 4.944446 6.932644 2.537684 5.198262 36 H 4.783637 3.888935 5.442571 3.111262 5.176365 37 H 3.818792 4.586711 7.064020 3.851872 5.940568 38 H 5.210373 4.606643 6.389991 0.977350 2.436810 39 H 6.470614 4.494330 4.497714 2.324906 3.852543 40 H 6.941622 2.570344 2.609860 5.841430 5.229442 41 H 8.362282 5.195115 2.599109 4.755537 5.455408 42 H 5.871114 3.476625 6.144868 4.882425 2.131627 43 H 2.446744 6.822758 11.115116 6.184965 6.699657 44 H 8.009292 6.396274 7.122002 4.610706 3.131497 45 H 4.433306 8.698260 12.676734 7.055554 7.977453 46 H 4.907923 7.459701 10.164515 4.000988 6.056304 47 H 6.776071 10.859814 14.539090 8.523854 9.660181 48 H 7.117411 9.918377 12.428442 6.252408 8.166571 6 7 8 9 10 6 N 0.000000 7 N 5.086574 0.000000 8 N 6.959111 2.254323 0.000000 9 N 7.613121 10.698319 12.681072 0.000000 10 C 3.234109 2.974021 4.502313 10.391611 0.000000 11 C 2.496884 4.451764 5.945209 10.053124 1.562170 12 C 3.586293 2.428950 3.609143 10.441994 1.547255 13 C 4.674626 3.424282 4.418722 11.834388 1.535114 14 C 3.026133 5.383184 7.031012 10.103458 2.553953 15 C 1.299011 4.886817 6.495336 8.872995 2.558696 16 C 5.524514 4.317049 4.704836 12.934055 2.577815 17 C 5.502463 3.703723 4.735408 12.228564 2.548717 18 C 1.377537 5.989244 7.753877 6.865313 4.444193 19 C 6.854824 5.239856 5.258622 14.230722 3.868006 20 C 6.837628 4.733411 5.283388 13.581833 3.844813 21 C 6.055928 2.198917 1.324442 12.276840 3.607599 22 C 2.315282 6.473210 7.942879 7.773670 4.817523 23 C 7.398316 5.388334 5.506664 14.502366 4.333105 24 C 2.454521 6.706377 8.600607 5.395353 5.555249 25 C 6.395353 1.323681 1.353572 11.729298 4.127622 26 C 3.744279 7.880211 9.661668 4.833063 6.841483 27 C 2.832016 6.521398 8.595604 4.833681 5.620968 28 C 4.879282 8.741511 10.588556 3.511070 7.942266 29 C 4.217184 7.533904 9.621617 3.511400 6.913938 30 C 5.073439 8.591002 10.574657 2.591989 7.978800 31 C 6.468049 9.723593 11.711626 1.163411 9.296716 32 H 3.329435 4.966138 6.102971 10.940663 2.143404 33 H 2.966748 2.735011 4.159457 9.468609 2.160898 34 H 4.072111 3.303517 3.919895 11.127942 2.194334 35 H 2.799100 5.292613 7.179050 9.323130 2.833620 36 H 4.064379 5.510379 6.988679 11.070121 2.768685 37 H 3.257724 6.386822 7.989517 10.142794 3.502431 38 H 3.790541 1.917210 4.052617 9.731362 1.934057 39 H 5.276742 3.546264 4.963453 11.528656 2.710393 40 H 7.586075 6.077708 5.816969 15.069323 4.730698 41 H 7.579243 5.307005 5.867259 13.991355 4.714236 42 H 6.409780 3.228077 2.153161 12.884165 4.018009 43 H 3.359310 7.332425 8.683572 7.744548 5.836601 44 H 7.096464 2.103182 2.150474 11.886795 4.961022 45 H 4.107547 8.285080 9.908970 5.634006 7.130679 46 H 2.452295 5.786436 7.943953 5.652620 4.843108 47 H 5.845408 9.686923 11.456511 3.494122 8.919713 48 H 4.846361 7.677861 9.826166 3.494783 7.242710 11 12 13 14 15 11 C 0.000000 12 C 2.546275 0.000000 13 C 2.526888 2.530261 0.000000 14 C 1.531167 3.906142 3.070359 0.000000 15 C 1.505885 2.910783 3.876220 2.487879 0.000000 16 C 3.157944 3.105630 1.395938 3.815107 4.491518 17 C 3.574198 3.638868 1.397128 3.633786 4.922153 18 C 3.675918 4.457489 5.914514 4.279703 2.220885 19 C 4.438878 4.407959 2.451920 4.834371 5.829870 20 C 4.748538 4.805343 2.442811 4.686389 6.175213 21 C 4.910655 2.534076 3.636485 6.130024 5.439239 22 C 3.914465 4.588514 6.198528 4.756607 2.438940 23 C 5.073812 5.089789 2.798101 5.177674 6.532262 24 C 4.942245 5.581122 7.052460 5.333412 3.584841 25 C 5.644570 3.478974 4.240107 6.575419 6.147038 26 C 6.171955 6.715557 8.346551 6.608968 4.730934 27 C 5.224815 5.838749 7.070075 5.380082 4.124106 28 C 7.364373 7.845742 9.451741 7.685025 5.978915 29 C 6.587423 7.106819 8.340739 6.652569 5.509635 30 C 7.548137 8.021814 9.454569 7.708973 6.309654 31 C 8.922609 9.344353 10.754093 9.015153 7.720071 32 H 1.094139 2.814629 2.634703 2.149748 2.107630 33 H 2.795637 1.092978 3.467033 4.149924 2.577494 34 H 2.767942 1.089804 2.828873 4.236606 3.133968 35 H 2.167382 4.190672 3.542152 1.090978 2.747778 36 H 2.172255 4.240011 2.696233 1.092965 3.442909 37 H 2.164138 4.702972 4.011681 1.093113 2.718574 38 H 3.223019 2.410582 2.732783 3.787414 3.751228 39 H 3.766111 3.871211 2.131099 3.652659 4.950629 40 H 5.148042 5.093175 3.427762 5.607880 6.469240 41 H 5.633031 5.712038 3.427845 5.395516 7.033168 42 H 5.104093 2.873559 3.946303 6.409487 5.626397 43 H 4.948569 5.466103 7.200231 5.796853 3.498908 44 H 6.490811 4.461996 5.037349 7.289659 6.982152 45 H 6.357951 6.887289 8.612576 6.915809 4.861169 46 H 4.573482 5.243822 6.226761 4.620406 3.717562 47 H 8.303176 8.745608 10.434572 8.659789 6.875092 48 H 7.051053 7.541408 8.591356 6.981778 6.140454 16 17 18 19 20 16 C 0.000000 17 C 2.371860 0.000000 18 C 6.648408 6.824866 0.000000 19 C 1.385332 2.783635 8.007301 0.000000 20 C 2.759342 1.391764 8.159610 2.425626 0.000000 21 C 3.784147 4.312440 6.827754 4.546966 5.001834 22 C 6.664897 7.301521 1.373738 8.017630 8.567768 23 C 2.368769 2.386289 8.654915 1.387140 1.386319 24 C 7.924242 7.806645 1.470184 9.274869 9.174903 25 C 4.912728 4.344131 7.250244 5.586312 5.079062 26 C 9.135962 9.164349 2.510888 10.501165 10.529555 27 C 8.127588 7.590899 2.482550 9.428035 8.961344 28 C 10.333009 10.160210 3.780300 11.690517 11.538104 29 C 9.449279 8.760220 3.762483 10.732559 10.120091 30 C 10.479248 9.984845 4.273354 11.801438 11.358061 31 C 11.824989 11.202899 5.701912 13.132655 12.566255 32 H 2.738214 3.858594 4.307843 3.969976 4.826087 33 H 4.140150 4.492969 3.632507 5.472197 5.749658 34 H 2.893338 4.122406 4.799854 4.169705 5.117071 35 H 4.550469 3.844589 4.096717 5.568219 4.992439 36 H 3.347815 3.008896 5.346752 4.129295 3.847716 37 H 4.528419 4.635928 4.295545 5.490019 5.578822 38 H 4.022661 2.899812 4.937969 5.077446 4.220471 39 H 3.352707 1.084094 6.618099 3.867671 2.148181 40 H 2.153006 3.867021 8.658109 1.083442 3.411852 41 H 3.843427 2.165791 8.928027 3.401633 1.084163 42 H 3.718315 4.806996 7.102819 4.409934 5.376337 43 H 7.583653 8.340982 2.220310 8.925699 9.594009 44 H 5.798680 4.893904 7.952549 6.368852 5.535435 45 H 9.257667 9.554596 2.744802 10.625819 10.894434 46 H 7.367134 6.633244 2.670552 8.622210 7.991603 47 H 11.263122 11.189334 4.655570 12.629627 12.566162 48 H 9.789922 8.843726 4.629983 11.018203 10.169967 21 22 23 24 25 21 C 0.000000 22 C 6.879191 0.000000 23 C 5.082075 8.856125 0.000000 24 C 7.819760 2.538420 9.809960 0.000000 25 C 2.090950 7.664905 5.634879 7.942232 0.000000 26 C 8.867384 3.026730 11.111473 1.403684 9.064485 27 C 7.979660 3.776452 9.771548 1.403210 7.746527 28 C 9.904178 4.410087 12.217055 2.425802 9.888055 29 C 9.114895 4.958449 11.006592 2.426637 8.690310 30 C 10.021104 5.218328 12.175044 2.803365 9.721990 31 C 11.246518 6.623194 13.445781 4.231943 10.797643 32 H 4.950852 4.212081 4.844392 5.688502 6.038158 33 H 3.197617 3.827180 6.132571 4.661413 3.871286 34 H 2.646888 4.618408 5.108609 6.064383 4.137723 35 H 6.411183 4.869658 5.726134 4.900556 6.527681 36 H 6.155290 5.780603 4.315035 6.398057 6.583206 37 H 7.010639 4.631886 5.932227 5.356018 7.593443 38 H 3.677567 5.671988 5.124320 5.631359 3.138953 39 H 4.690882 7.285486 3.372948 7.430785 4.278978 40 H 5.060958 8.517861 2.162703 9.989462 6.337155 41 H 5.783798 9.439967 2.145523 9.846991 5.542499 42 H 1.081136 6.947796 5.180919 8.209808 3.150571 43 H 7.614844 1.080675 9.827673 2.948158 8.470575 44 H 3.136697 8.482313 6.224892 8.503338 1.081485 45 H 9.023135 2.730192 11.354449 2.165343 9.447593 46 H 7.373009 4.041855 8.867580 2.147329 7.032049 47 H 10.758418 5.069535 13.206760 3.408754 10.803354 48 H 9.438629 5.900247 11.160218 3.409919 8.786928 26 27 28 29 30 26 C 0.000000 27 C 2.415021 0.000000 28 C 1.385007 2.789267 0.000000 29 C 2.790347 1.385852 2.427975 0.000000 30 C 2.412519 2.411721 1.403268 1.402128 0.000000 31 C 3.718133 3.718328 2.452809 2.452752 1.428578 32 H 6.807842 6.143902 8.076460 7.523151 8.394525 33 H 5.740837 4.975116 6.844745 6.214312 7.053766 34 H 7.091929 6.525351 8.312529 7.833316 8.645384 35 H 6.237322 4.692091 7.178867 5.879180 7.030116 36 H 7.690904 6.369297 8.751479 7.610316 8.721299 37 H 6.513723 5.551400 7.612250 6.803015 7.743279 38 H 6.955798 5.289668 7.812701 6.367199 7.560800 39 H 8.818172 7.035791 9.706236 8.112732 9.397075 40 H 11.156853 10.251050 12.395078 11.582975 12.595845 41 H 11.227071 9.502777 12.162758 10.583685 11.874826 42 H 9.188399 8.530940 10.305279 9.721740 10.553093 43 H 2.919438 4.322072 4.255076 5.322277 5.298964 44 H 9.624688 8.157100 10.336238 8.979120 10.043977 45 H 1.084860 3.404972 2.130398 3.875104 3.388900 46 H 3.393788 1.084092 3.873291 2.146970 3.397832 47 H 2.146692 3.873990 1.084731 3.410699 2.159889 48 H 3.875211 2.148289 3.410853 1.084871 2.158723 31 32 33 34 35 31 C 0.000000 32 H 9.794848 0.000000 33 H 8.371670 3.251256 0.000000 34 H 10.006832 2.605797 1.778884 0.000000 35 H 8.272059 3.059474 4.266200 4.749089 0.000000 36 H 10.000966 2.496904 4.716857 4.526826 1.776088 37 H 9.052598 2.474173 4.854484 4.877428 1.774154 38 H 8.728748 4.034292 2.601457 3.460954 3.492535 39 H 10.546427 4.318930 4.530585 4.581421 3.544228 40 H 13.953792 4.494535 6.149916 4.651083 6.437460 41 H 13.020101 5.805959 6.602709 6.116622 5.554185 42 H 11.824510 4.915806 3.579400 2.546756 6.847149 43 H 6.633126 5.144643 4.666876 5.399678 5.926207 44 H 11.022517 6.968979 4.766440 5.189923 7.122038 45 H 4.581223 6.838948 5.929819 7.102409 6.704232 46 H 4.596781 5.578720 4.500941 6.026932 3.831517 47 H 2.675996 8.953155 7.725927 9.147062 8.199313 48 H 2.676012 8.053044 6.713525 8.362418 6.093876 36 37 38 39 40 36 H 0.000000 37 H 1.772161 0.000000 38 H 3.990784 4.822173 0.000000 39 H 3.170671 4.710960 2.412143 0.000000 40 H 4.930572 6.132891 6.056156 4.951022 0.000000 41 H 4.520131 6.287221 4.768443 2.498570 4.300538 42 H 6.422162 7.188267 4.508934 5.361156 4.705795 43 H 6.815703 5.592389 6.666666 8.346226 9.357975 44 H 7.267065 8.339004 3.662812 4.662979 7.154971 45 H 8.002142 6.729202 7.473746 9.320440 11.192542 46 H 5.537923 4.936802 4.390484 6.021705 9.497743 47 H 9.737501 8.527332 8.838740 10.762132 13.296133 48 H 7.855638 7.213871 6.461694 8.090287 11.926511 41 42 43 44 45 41 H 0.000000 42 H 6.248005 0.000000 43 H 10.485361 7.610578 0.000000 44 H 5.809770 4.167784 9.290152 0.000000 45 H 11.663784 9.221419 2.256704 10.090599 0.000000 46 H 8.486062 7.988718 4.794344 7.417415 4.298069 47 H 13.212761 11.111756 4.703118 11.258690 2.452497 48 H 10.529094 10.134744 6.344182 8.956917 4.959943 46 47 48 46 H 0.000000 47 H 4.958019 0.000000 48 H 2.479495 4.306717 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738624 0.0624128 0.0594946 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5686204928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000030 -0.000151 -0.000056 Rot= 1.000000 -0.000059 -0.000004 0.000001 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3538 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1631 753. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935346 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018440 0.000010354 -0.000053279 2 9 0.000001005 0.000003058 -0.000011719 3 9 -0.000034320 -0.000002660 -0.000005746 4 8 0.000010995 -0.000001177 -0.000019780 5 7 -0.000011552 0.000040559 0.000074283 6 7 0.000019354 0.000007596 0.000015579 7 7 0.000005161 0.000019618 -0.000003064 8 7 0.000041430 -0.000000944 -0.000011427 9 7 -0.000030727 -0.000012210 0.000014842 10 6 -0.000002404 -0.000052258 0.000041833 11 6 -0.000004044 0.000034159 -0.000016675 12 6 -0.000007263 -0.000016230 -0.000034118 13 6 -0.000006918 0.000011966 -0.000054141 14 6 -0.000004087 -0.000001084 -0.000003265 15 6 0.000000980 -0.000013870 0.000045267 16 6 0.000011657 -0.000012139 0.000047553 17 6 0.000022847 0.000008143 0.000025580 18 6 -0.000018330 0.000011458 -0.000015688 19 6 -0.000027837 0.000001538 -0.000023407 20 6 -0.000036888 -0.000007317 0.000003069 21 6 -0.000002115 -0.000054315 -0.000022542 22 6 0.000015108 -0.000017741 0.000011990 23 6 0.000063153 0.000011758 0.000010472 24 6 0.000004873 -0.000004661 -0.000008764 25 6 -0.000029593 0.000007671 -0.000004431 26 6 0.000006474 0.000013765 -0.000022185 27 6 -0.000005845 -0.000010425 0.000013847 28 6 -0.000032226 -0.000006588 -0.000011126 29 6 0.000013326 -0.000001907 0.000017466 30 6 -0.000002804 -0.000004089 0.000003652 31 6 0.000043827 0.000026418 -0.000029825 32 1 0.000007358 -0.000015075 0.000007310 33 1 0.000002379 -0.000000722 -0.000000923 34 1 -0.000002614 -0.000005087 0.000012779 35 1 -0.000003821 0.000002722 0.000000921 36 1 -0.000005530 0.000000774 -0.000007192 37 1 0.000001031 -0.000003045 -0.000007496 38 1 0.000003187 0.000019308 -0.000003876 39 1 0.000000926 0.000002460 0.000001338 40 1 0.000006233 -0.000001922 0.000002704 41 1 0.000003263 0.000004875 0.000003897 42 1 -0.000001636 0.000006658 0.000014696 43 1 0.000003029 -0.000007706 -0.000005461 44 1 -0.000001188 0.000006044 0.000006554 45 1 0.000001421 -0.000003852 0.000009788 46 1 -0.000001663 0.000003786 -0.000005323 47 1 0.000004078 -0.000001525 0.000000098 48 1 -0.000001247 0.000003859 -0.000004064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074283 RMS 0.000019439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045188 RMS 0.000009261 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= -1.10D-07 DEPred=-9.62D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.14D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00087 0.00315 0.00363 0.00420 0.00713 Eigenvalues --- 0.00781 0.00981 0.01276 0.01496 0.01644 Eigenvalues --- 0.01753 0.01793 0.01867 0.02004 0.02048 Eigenvalues --- 0.02062 0.02125 0.02131 0.02158 0.02167 Eigenvalues --- 0.02171 0.02172 0.02182 0.02202 0.02206 Eigenvalues --- 0.02227 0.02236 0.02261 0.02269 0.02276 Eigenvalues --- 0.02401 0.02501 0.02537 0.02922 0.03106 Eigenvalues --- 0.03855 0.04601 0.04829 0.05010 0.05275 Eigenvalues --- 0.05514 0.05603 0.05682 0.05817 0.05936 Eigenvalues --- 0.06632 0.07856 0.08407 0.09352 0.12795 Eigenvalues --- 0.14784 0.15892 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16010 Eigenvalues --- 0.16053 0.16085 0.16144 0.16198 0.17166 Eigenvalues --- 0.17418 0.18954 0.19407 0.21979 0.22331 Eigenvalues --- 0.22674 0.23257 0.23493 0.23904 0.24209 Eigenvalues --- 0.24484 0.24646 0.24792 0.24980 0.24992 Eigenvalues --- 0.25016 0.25245 0.25672 0.25902 0.26176 Eigenvalues --- 0.27134 0.27910 0.29111 0.29494 0.30845 Eigenvalues --- 0.31635 0.32030 0.33295 0.34002 0.34432 Eigenvalues --- 0.34467 0.34475 0.34571 0.34792 0.35220 Eigenvalues --- 0.35396 0.35400 0.35473 0.35482 0.35528 Eigenvalues --- 0.35606 0.35669 0.35855 0.35886 0.36000 Eigenvalues --- 0.36653 0.40468 0.41446 0.41620 0.42310 Eigenvalues --- 0.42857 0.43535 0.45161 0.46089 0.46219 Eigenvalues --- 0.46632 0.47050 0.47381 0.47507 0.47634 Eigenvalues --- 0.47991 0.48593 0.49381 0.49841 0.52150 Eigenvalues --- 0.53019 0.54835 0.56174 0.58957 0.61445 Eigenvalues --- 0.64394 0.72574 1.28618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.97558333D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.44217 0.20469 -0.32284 -0.40929 -0.04338 RFO-DIIS coefs: 0.12865 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00158510 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30727 -0.00005 0.00028 -0.00018 0.00009 3.30737 R2 3.23541 0.00001 -0.00009 0.00003 -0.00006 3.23535 R3 2.55523 -0.00001 0.00006 -0.00004 0.00002 2.55525 R4 2.53408 0.00003 -0.00006 0.00007 0.00001 2.53409 R5 2.65680 0.00003 -0.00014 0.00009 -0.00005 2.65675 R6 1.84692 0.00002 -0.00005 0.00004 -0.00001 1.84692 R7 2.55376 0.00003 -0.00007 0.00004 -0.00003 2.55372 R8 2.73979 0.00002 -0.00004 0.00006 0.00002 2.73981 R9 2.53617 -0.00003 0.00004 -0.00004 -0.00001 2.53616 R10 2.45478 0.00000 -0.00006 0.00002 -0.00003 2.45474 R11 2.60317 -0.00002 0.00009 -0.00005 0.00005 2.60322 R12 2.50140 -0.00000 -0.00002 0.00001 -0.00002 2.50138 R13 2.50283 0.00001 0.00000 0.00001 0.00001 2.50284 R14 2.55788 -0.00002 0.00008 -0.00005 0.00003 2.55791 R15 2.19853 -0.00004 0.00003 -0.00002 0.00000 2.19853 R16 2.95207 -0.00002 0.00004 -0.00007 -0.00003 2.95204 R17 2.92389 0.00000 -0.00002 0.00002 -0.00000 2.92389 R18 2.90095 -0.00001 -0.00002 0.00000 -0.00002 2.90093 R19 2.89349 0.00001 -0.00003 0.00002 -0.00002 2.89347 R20 2.84571 0.00000 -0.00004 0.00001 -0.00002 2.84569 R21 2.06762 0.00001 -0.00001 0.00001 0.00000 2.06763 R22 2.06543 0.00000 -0.00000 0.00001 0.00000 2.06543 R23 2.05943 0.00001 -0.00003 0.00003 0.00000 2.05943 R24 2.63794 0.00001 -0.00010 0.00006 -0.00005 2.63789 R25 2.64019 -0.00003 0.00009 -0.00006 0.00003 2.64022 R26 2.06165 -0.00000 0.00002 -0.00001 0.00001 2.06166 R27 2.06540 0.00001 -0.00001 0.00001 0.00001 2.06541 R28 2.06568 0.00000 0.00000 0.00000 0.00001 2.06569 R29 2.61790 0.00001 0.00003 0.00001 0.00004 2.61793 R30 2.63005 0.00002 -0.00007 0.00004 -0.00003 2.63003 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00003 0.00002 -0.00001 2.59598 R33 2.77825 0.00000 -0.00003 0.00001 -0.00002 2.77822 R34 2.62131 -0.00001 -0.00003 -0.00001 -0.00004 2.62128 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04740 R36 2.61976 -0.00002 0.00008 -0.00004 0.00003 2.61980 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04877 R38 2.04305 0.00001 -0.00001 0.00001 -0.00000 2.04305 R39 2.04218 -0.00000 -0.00001 -0.00000 -0.00001 2.04217 R40 2.65258 -0.00001 0.00002 -0.00001 0.00001 2.65259 R41 2.65168 -0.00001 -0.00000 -0.00001 -0.00002 2.65167 R42 2.04371 0.00000 -0.00001 0.00000 -0.00000 2.04371 R43 2.61728 -0.00001 0.00005 -0.00003 0.00002 2.61730 R44 2.05009 0.00001 -0.00003 0.00003 -0.00000 2.05009 R45 2.61888 0.00001 -0.00000 0.00001 0.00001 2.61889 R46 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 R47 2.65179 -0.00001 -0.00002 -0.00000 -0.00002 2.65177 R48 2.04984 0.00000 -0.00002 0.00001 -0.00001 2.04984 R49 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0.00008 D96 -3.13994 -0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14091 -0.00000 0.00003 -0.00002 0.00001 3.14092 D98 -0.00226 -0.00000 0.00001 -0.00001 0.00000 -0.00226 D99 -0.00215 -0.00000 0.00000 -0.00000 0.00000 -0.00215 D100 3.13787 0.00000 -0.00002 0.00001 -0.00001 3.13786 D101 -3.13708 -0.00000 -0.00020 0.00003 -0.00016 -3.13724 D102 0.01105 -0.00000 -0.00041 0.00004 -0.00037 0.01068 D103 0.00413 -0.00000 -0.00015 -0.00002 -0.00017 0.00396 D104 -3.13092 -0.00000 -0.00037 -0.00001 -0.00038 -3.13130 D105 3.13798 -0.00000 0.00016 -0.00003 0.00013 3.13810 D106 -0.00172 -0.00000 0.00014 -0.00003 0.00011 -0.00161 D107 -0.00325 0.00000 0.00012 0.00002 0.00013 -0.00311 D108 3.14024 0.00000 0.00010 0.00001 0.00011 3.14036 D109 -0.00220 0.00000 0.00008 0.00001 0.00009 -0.00211 D110 -3.14061 -0.00000 -0.00001 -0.00001 -0.00002 -3.14062 D111 3.13296 0.00000 0.00029 0.00001 0.00030 3.13326 D112 -0.00545 0.00000 0.00020 -0.00001 0.00019 -0.00526 D113 0.00044 -0.00000 -0.00001 -0.00001 -0.00002 0.00042 D114 -3.13993 -0.00000 -0.00005 -0.00000 -0.00005 -3.13998 D115 3.14011 -0.00000 0.00002 -0.00001 0.00000 3.14011 D116 -0.00026 -0.00000 -0.00003 0.00000 -0.00003 -0.00029 D117 -0.00068 -0.00000 0.00004 -0.00001 0.00003 -0.00065 D118 -3.14106 -0.00000 0.00001 -0.00003 -0.00002 -3.14108 D119 3.13774 0.00000 0.00012 0.00001 0.00013 3.13787 D120 -0.00264 0.00000 0.00009 -0.00001 0.00008 -0.00256 D121 0.00155 0.00000 -0.00008 0.00001 -0.00006 0.00149 D122 -3.14126 0.00000 -0.00004 0.00003 -0.00001 -3.14127 D123 -3.14126 -0.00000 -0.00003 -0.00000 -0.00003 -3.14129 D124 -0.00088 0.00000 0.00000 0.00001 0.00002 -0.00086 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.010274 0.000006 NO RMS Displacement 0.001585 0.000004 NO Predicted change in Energy=-7.636993D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752001 -1.706879 2.573042 2 9 0 -3.571148 -1.131194 1.737369 3 9 0 -7.009136 -1.120197 -1.436297 4 8 0 -0.871550 0.278441 -1.260789 5 7 0 -2.127251 2.043879 0.715793 6 7 0 1.548876 -1.019457 0.236609 7 7 0 -1.818451 2.737942 -0.401851 8 7 0 -3.476652 3.768577 0.725190 9 7 0 8.651566 0.949568 -1.669702 10 6 0 -1.560482 -0.213236 -0.138224 11 6 0 -0.887792 -1.563812 0.266440 12 6 0 -1.436856 0.805687 1.019579 13 6 0 -3.037423 -0.461844 -0.474956 14 6 0 -0.806926 -2.523545 -0.923863 15 6 0 0.477472 -1.382167 0.875298 16 6 0 -3.969477 -0.904400 0.465251 17 6 0 -3.517203 -0.255517 -1.770817 18 6 0 2.651697 -0.968814 1.060562 19 6 0 -5.304578 -1.132810 0.174505 20 6 0 -4.848624 -0.471013 -2.114105 21 6 0 -3.116617 2.670118 1.371658 22 6 0 2.404849 -1.310283 2.368082 23 6 0 -5.721431 -0.906595 -1.129014 24 6 0 3.947243 -0.565614 0.494524 25 6 0 -2.657975 3.760143 -0.352721 26 6 0 5.126251 -0.590439 1.255884 27 6 0 4.016286 -0.142798 -0.841676 28 6 0 6.336315 -0.201707 0.705520 29 6 0 5.221292 0.247618 -1.403932 30 6 0 6.391080 0.221209 -0.631368 31 6 0 7.636947 0.622533 -1.203732 32 1 0 -1.529029 -2.007351 1.034056 33 1 0 -0.378646 1.030032 1.175993 34 1 0 -1.859546 0.412053 1.943733 35 1 0 -0.153371 -2.116022 -1.696541 36 1 0 -1.798474 -2.690202 -1.352398 37 1 0 -0.406148 -3.487580 -0.599951 38 1 0 -1.069035 1.233540 -1.323966 39 1 0 -2.812452 0.076801 -2.524574 40 1 0 -5.990493 -1.474683 0.940329 41 1 0 -5.207385 -0.307413 -3.124021 42 1 0 -3.530708 2.300646 2.299491 43 1 0 3.088070 -1.346269 3.204602 44 1 0 -2.670578 4.521236 -1.120955 45 1 0 5.106063 -0.921609 2.288763 46 1 0 3.106930 -0.124076 -1.431578 47 1 0 7.241220 -0.225862 1.303178 48 1 0 5.262875 0.574183 -2.437643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440651 0.000000 3 F 8.755242 4.678893 0.000000 4 O 4.612557 4.273623 6.297377 0.000000 5 N 5.080124 3.634494 6.202877 2.932649 0.000000 6 N 2.562514 5.336610 8.720570 3.128130 4.809111 7 N 5.934109 4.755883 6.549697 2.771920 1.351373 8 N 7.160774 5.004118 6.407074 4.786619 2.189876 9 N 9.352043 12.858166 15.798607 9.555488 11.093736 10 C 3.863873 2.898840 5.674100 1.405890 2.478940 11 C 2.833691 3.090500 6.369220 2.393029 3.841043 12 C 3.676592 2.970174 6.386758 2.407829 1.449845 13 C 5.019974 2.372187 4.139096 2.420034 2.919751 14 C 3.914785 4.081877 6.379607 2.822910 5.029223 15 C 1.750183 4.146984 7.839733 3.023301 4.306717 16 C 5.232506 1.352179 3.591933 3.738380 3.485530 17 C 6.261123 3.616225 3.612918 2.746765 3.660931 18 C 2.537948 6.261648 9.979425 4.399725 5.659817 19 C 6.539472 2.333951 2.345285 4.868618 4.525457 20 C 7.407005 4.111160 2.355563 4.136055 4.662497 21 C 5.963861 3.845818 6.115784 4.205975 1.342081 22 C 1.712075 6.011856 10.155420 5.140772 5.875406 23 C 7.500066 3.590308 1.340983 4.994299 5.002673 24 C 3.978981 7.641384 11.139026 5.197530 6.614975 25 C 7.076465 5.396993 6.627554 4.017232 2.090204 26 C 4.702701 8.727485 12.441708 6.562180 7.735930 27 C 4.976164 8.074500 11.084621 4.923823 6.704498 28 C 6.077643 10.004323 13.547401 7.486670 8.756409 29 C 6.293722 9.438002 12.306719 6.094601 7.856262 30 C 6.766460 10.328887 13.491223 7.290078 8.814700 31 C 8.191011 11.719515 14.751236 8.515643 10.052083 32 H 2.768006 2.330784 6.076287 3.305062 4.107508 33 H 3.274262 3.895909 7.443853 2.597259 2.072990 34 H 3.421416 2.313823 6.347494 3.356032 2.059699 35 H 4.383656 4.943968 6.932597 2.537540 5.198108 36 H 4.783401 3.888385 5.442698 3.111338 5.176585 37 H 3.818388 4.586158 7.064236 3.851781 5.940573 38 H 5.210462 4.606985 6.390423 0.977347 2.436613 39 H 6.470899 4.494332 4.497700 2.324847 3.852126 40 H 6.941246 2.570308 2.609913 5.841399 5.230233 41 H 8.362375 5.195093 2.599103 4.755452 5.455270 42 H 5.871685 3.477807 6.144734 4.882216 2.131601 43 H 2.446655 6.822332 11.114973 6.185304 6.699764 44 H 8.009312 6.397734 7.123784 4.610571 3.131476 45 H 4.433432 8.697239 12.676497 7.054878 7.974283 46 H 4.907947 7.460110 10.164993 4.002436 6.058703 47 H 6.776129 10.858889 14.538818 8.523221 9.657380 48 H 7.117457 9.918619 12.428833 6.253289 8.168116 6 7 8 9 10 6 N 0.000000 7 N 5.085722 0.000000 8 N 6.958442 2.254343 0.000000 9 N 7.613099 10.697054 12.679747 0.000000 10 C 3.233975 2.974138 4.502448 10.391508 0.000000 11 C 2.496911 4.451722 5.945336 10.053113 1.562152 12 C 3.585915 2.428927 3.609176 10.441704 1.547255 13 C 4.674548 3.424889 4.419246 11.834355 1.535106 14 C 3.026347 5.383207 7.031189 10.103557 2.553938 15 C 1.298995 4.886478 6.495213 8.872982 2.558687 16 C 5.524286 4.318036 4.706077 12.933907 2.577819 17 C 5.502591 3.704135 4.735507 12.228711 2.548706 18 C 1.377563 5.988398 7.753194 6.865344 4.444146 19 C 6.854672 5.240991 5.260054 14.230648 3.868032 20 C 6.837737 4.734042 5.283751 13.581998 3.844793 21 C 6.055421 2.198902 1.324447 12.276004 3.607635 22 C 2.315264 6.472783 7.942668 7.773808 4.817564 23 C 7.398312 5.389310 5.507662 14.502438 4.333117 24 C 2.454518 6.705237 8.599572 5.395396 5.555139 25 C 6.394488 1.323673 1.353586 11.727723 4.127741 26 C 3.744408 7.877505 9.658809 4.833065 6.840921 27 C 2.831844 6.521982 8.596397 4.833706 5.621400 28 C 4.879362 8.738879 10.585739 3.511054 7.941753 29 C 4.217048 7.534179 9.622086 3.511431 6.914250 30 C 5.073419 8.589705 10.573373 2.591995 7.978676 31 C 6.468024 9.722269 11.710270 1.163413 9.296586 32 H 3.329467 4.966225 6.103276 10.940666 2.143380 33 H 2.966175 2.734883 4.159386 9.468325 2.160930 34 H 4.071958 3.303515 3.919966 11.127862 2.194305 35 H 2.799494 5.292416 7.178961 9.323383 2.833532 36 H 4.064613 5.510779 6.989169 11.070318 2.768794 37 H 3.257848 6.386780 7.989731 10.142723 3.502428 38 H 3.790099 1.917066 4.052416 9.730892 1.934081 39 H 5.277034 3.546218 4.962997 11.528930 2.710390 40 H 7.585811 6.078946 5.818716 15.069145 4.730700 41 H 7.579439 5.307473 5.867330 13.991624 4.714208 42 H 6.409426 3.228050 2.153176 12.883621 4.017942 43 H 3.359302 7.332205 8.683588 7.744817 5.836718 44 H 7.095495 2.103181 2.150465 11.884817 4.961180 45 H 4.107858 8.281341 9.904828 5.633945 7.129858 46 H 2.451956 5.788857 7.946569 5.652645 4.844115 47 H 5.845524 9.683434 11.452616 3.494099 8.918955 48 H 4.846143 7.679289 9.827869 3.494834 7.243311 11 12 13 14 15 11 C 0.000000 12 C 2.546216 0.000000 13 C 2.526839 2.530235 0.000000 14 C 1.531158 3.906093 3.070382 0.000000 15 C 1.505872 2.910699 3.876167 2.487851 0.000000 16 C 3.157710 3.105777 1.395911 3.814839 4.491298 17 C 3.574332 3.638724 1.397145 3.634127 4.922265 18 C 3.675954 4.457219 5.914467 4.279860 2.220909 19 C 4.438717 4.408084 2.451935 4.834193 5.829699 20 C 4.748620 4.805216 2.442814 4.686671 6.175276 21 C 4.910736 2.534099 3.636680 6.130108 5.439196 22 C 3.914417 4.588516 6.198471 4.756512 2.438924 23 C 5.073784 5.089788 2.798123 5.177738 6.532215 24 C 4.942266 5.580741 7.052392 5.333614 3.584837 25 C 5.644591 3.478958 4.240766 6.575509 6.146740 26 C 6.172128 6.714117 8.346132 6.609900 4.731048 27 C 5.224671 5.839576 7.070437 5.379413 4.123983 28 C 7.364499 7.844467 9.451358 7.685813 5.978993 29 C 6.587285 7.107445 8.341025 6.652009 5.509529 30 C 7.548135 8.021460 9.454507 7.709120 6.309645 31 C 8.922595 9.344012 10.754031 9.015272 7.720057 32 H 1.094141 2.814585 2.634571 2.149729 2.107630 33 H 2.795451 1.092979 3.467048 4.149787 2.577219 34 H 2.767971 1.089805 2.828630 4.236609 3.134076 35 H 2.167396 4.190588 3.542080 1.090982 2.747884 36 H 2.172264 4.240081 2.696383 1.092970 3.442894 37 H 2.164138 4.702911 4.011771 1.093117 2.718439 38 H 3.222953 2.410510 2.733075 3.787410 3.751050 39 H 3.766388 3.870990 2.131122 3.653246 4.950890 40 H 5.147778 5.093327 3.427753 5.607556 6.468953 41 H 5.633173 5.711857 3.427846 5.395922 7.033296 42 H 5.104149 2.873551 3.946168 6.409510 5.626450 43 H 4.948495 5.466277 7.200209 5.796653 3.498880 44 H 6.490840 4.461980 5.038152 7.289786 6.981791 45 H 6.358343 6.885069 8.611963 6.917414 4.861466 46 H 4.573174 5.245820 6.227543 4.618820 3.717327 47 H 8.303360 8.743771 10.433981 8.660931 6.875203 48 H 7.050801 7.542703 8.591883 6.980684 6.140274 16 17 18 19 20 16 C 0.000000 17 C 2.371834 0.000000 18 C 6.648195 6.825014 0.000000 19 C 1.385351 2.783636 8.007141 0.000000 20 C 2.759311 1.391750 8.159726 2.425614 0.000000 21 C 3.784986 4.312187 6.827302 4.547814 5.001709 22 C 6.664649 7.301624 1.373734 8.017390 8.567803 23 C 2.368760 2.386301 8.654905 1.387119 1.386336 24 C 7.924020 7.806784 1.470173 9.274714 9.175030 25 C 4.913968 4.344513 7.249346 5.587796 5.079773 26 C 9.135422 9.164190 2.510923 10.500749 10.529445 27 C 8.127761 7.591407 2.482522 9.428215 8.961776 28 C 10.332515 10.160067 3.780333 11.690138 11.538010 29 C 9.449403 8.760652 3.762480 10.732706 10.120473 30 C 10.479061 9.984973 4.273379 11.801323 11.358197 31 C 11.824810 11.203019 5.701941 13.132549 12.566388 32 H 2.737851 3.858636 4.307868 3.969688 4.826071 33 H 4.140199 4.492979 3.632037 5.472264 5.749659 34 H 2.893228 4.122057 4.799803 4.169534 5.116683 35 H 4.550169 3.844783 4.097086 5.567984 4.992575 36 H 3.347565 3.009451 5.346922 4.129124 3.848170 37 H 4.528221 4.636358 4.295567 5.489930 5.579241 38 H 4.023015 2.900085 4.937630 5.077879 4.220795 39 H 3.352687 1.084093 6.618416 3.867670 2.148157 40 H 2.153004 3.867019 8.657817 1.083440 3.411859 41 H 3.843394 2.165772 8.928234 3.401617 1.084161 42 H 3.718774 4.806408 7.102566 4.410307 5.375763 43 H 7.583420 8.341112 2.220315 8.925446 9.594051 44 H 5.800061 4.894534 7.951496 6.370589 5.536495 45 H 9.256940 9.554297 2.744926 10.625260 10.894223 46 H 7.367660 6.634116 2.670502 8.622675 7.992312 47 H 11.262428 11.189012 4.655595 12.629074 12.565917 48 H 9.790267 8.844367 4.629960 11.018540 10.170523 21 22 23 24 25 21 C 0.000000 22 C 6.879174 0.000000 23 C 5.082449 8.856018 0.000000 24 C 7.819044 2.538450 9.809964 0.000000 25 C 2.090931 7.664475 5.636119 7.940964 0.000000 26 C 8.865072 3.026745 11.111250 1.403689 9.061421 27 C 7.980579 3.776546 9.771851 1.403201 7.747114 28 C 9.901972 4.410157 12.216858 2.425822 9.885008 29 C 9.115543 4.958578 11.006860 2.426661 8.690553 30 C 10.020258 5.218449 12.175078 2.803402 9.720448 31 C 11.245639 6.623329 13.445820 4.231984 10.796029 32 H 4.951073 4.211997 4.844251 5.688519 6.038349 33 H 3.197601 3.827009 6.132612 4.660881 3.871151 34 H 2.646951 4.618613 5.108303 6.064227 4.137740 35 H 6.411069 4.869791 5.726088 4.900977 6.527496 36 H 6.155568 5.780490 4.315176 6.398301 6.583696 37 H 7.010786 4.631581 5.932421 5.356097 7.593506 38 H 3.677327 5.671872 5.124741 5.630890 3.138753 39 H 4.690248 7.285761 3.372953 7.431092 4.278764 40 H 5.062073 8.517468 2.162706 9.989181 6.338853 41 H 5.783436 9.440076 2.145533 9.847221 5.542978 42 H 1.081136 6.947975 5.180763 8.209331 3.150559 43 H 7.615063 1.080672 9.827555 2.948240 8.470361 44 H 3.136672 8.481743 6.226485 8.501846 1.081483 45 H 9.019648 2.730187 11.354120 2.165384 9.443333 46 H 7.375513 4.041958 8.868136 2.147313 7.034573 47 H 10.755287 5.069564 13.206410 3.408759 10.799273 48 H 9.440318 5.900383 11.160654 3.409931 8.788465 26 27 28 29 30 26 C 0.000000 27 C 2.414987 0.000000 28 C 1.385016 2.789234 0.000000 29 C 2.790339 1.385856 2.427953 0.000000 30 C 2.412527 2.411717 1.403255 1.402126 0.000000 31 C 3.718146 3.718334 2.452806 2.452761 1.428582 32 H 6.808053 6.143732 8.076628 7.522998 8.394536 33 H 5.739007 4.976138 6.843189 6.215102 7.053364 34 H 7.090803 6.526237 8.311560 7.834039 8.645254 35 H 6.238479 4.691529 7.179870 5.878726 7.030440 36 H 7.691810 6.368794 8.752281 7.609898 8.721525 37 H 6.514981 5.550128 7.613280 6.801924 7.743282 38 H 6.954430 5.290312 7.811400 6.367625 7.560280 39 H 8.818167 7.036478 9.706236 8.113326 9.397345 40 H 11.156318 10.251101 12.394587 11.583004 12.595619 41 H 11.227096 9.503278 12.162795 10.584142 11.875065 42 H 9.186426 8.531967 10.303429 9.722539 10.552529 43 H 2.919411 4.322302 4.255177 5.322565 5.299201 44 H 9.621285 8.157534 10.332779 8.979170 10.042091 45 H 1.084860 3.404969 2.130361 3.875096 3.388874 46 H 3.393759 1.084095 3.873260 2.146961 3.397823 47 H 2.146684 3.873952 1.084727 3.410680 2.159879 48 H 3.875197 2.148292 3.410828 1.084865 2.158718 31 32 33 34 35 31 C 0.000000 32 H 9.794851 0.000000 33 H 8.371314 3.251034 0.000000 34 H 10.006710 2.605815 1.778873 0.000000 35 H 8.272340 3.059478 4.266129 4.749084 0.000000 36 H 10.001174 2.496808 4.716865 4.526831 1.776086 37 H 9.052567 2.474251 4.854230 4.877482 1.774142 38 H 8.728226 4.034258 2.601509 3.460868 3.492394 39 H 10.546677 4.319109 4.530591 4.581068 3.544688 40 H 13.953581 4.494127 6.149956 4.650947 6.437110 41 H 13.020337 5.806005 6.602696 6.116190 5.554441 42 H 11.823923 4.915982 3.579413 2.546788 6.847016 43 H 6.633391 5.144501 4.666924 5.400036 5.926269 44 H 11.020518 6.969193 4.766280 5.189939 7.121855 45 H 4.581187 6.839413 5.926989 7.100523 6.706037 46 H 4.596781 5.578368 4.503403 6.028769 3.829833 47 H 2.675999 8.953401 7.723718 9.145557 8.200671 48 H 2.676021 8.052762 6.715127 8.363709 6.092796 36 37 38 39 40 36 H 0.000000 37 H 1.772162 0.000000 38 H 3.991071 4.822094 0.000000 39 H 3.171506 4.711611 2.412262 0.000000 40 H 4.930223 6.132627 6.056587 4.951019 0.000000 41 H 4.520731 6.287787 4.768718 2.498532 4.300548 42 H 6.422266 7.188407 4.508658 5.360316 4.706482 43 H 6.815476 5.591904 6.666698 8.346540 9.357548 44 H 7.267666 8.339078 3.662662 4.662969 7.156938 45 H 8.003662 6.731519 7.471836 9.320296 11.191860 46 H 5.536629 4.934216 4.392424 6.022797 9.498062 47 H 9.738641 8.528947 8.836973 10.761952 13.295467 48 H 7.854720 7.211994 6.462826 8.091098 11.926728 41 42 43 44 45 41 H 0.000000 42 H 6.247216 0.000000 43 H 10.485478 7.611007 0.000000 44 H 5.810638 4.167769 9.289784 0.000000 45 H 11.663734 9.218289 2.256412 10.085975 0.000000 46 H 8.486802 7.991145 4.794609 7.419907 4.298085 47 H 13.212665 11.109020 4.703125 11.254116 2.452415 48 H 10.529705 10.136480 6.344512 8.958381 4.959929 46 47 48 46 H 0.000000 47 H 4.957984 0.000000 48 H 2.479482 4.306700 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738258 0.0624167 0.0594967 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5549265504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000026 -0.000125 -0.000000 Rot= 1.000000 -0.000057 -0.000006 0.000003 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41940363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3202 2888. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 3075 1889. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935354 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028869 0.000007264 -0.000073596 2 9 -0.000002957 0.000007973 -0.000013540 3 9 -0.000031322 -0.000002417 -0.000002861 4 8 0.000023760 0.000001228 -0.000023878 5 7 -0.000009023 0.000026477 0.000086407 6 7 0.000031549 0.000004518 0.000015506 7 7 0.000001905 0.000022460 -0.000016069 8 7 0.000047623 -0.000023602 -0.000027911 9 7 -0.000036704 -0.000008304 0.000016668 10 6 -0.000009614 -0.000054774 0.000054347 11 6 -0.000003966 0.000028128 -0.000017761 12 6 -0.000010501 -0.000010686 -0.000037336 13 6 -0.000009863 0.000018300 -0.000082250 14 6 -0.000003116 -0.000009204 -0.000013059 15 6 -0.000000487 -0.000013903 0.000073067 16 6 -0.000003595 -0.000019127 0.000065996 17 6 0.000027380 0.000010535 0.000033167 18 6 -0.000038800 0.000005770 -0.000022642 19 6 -0.000011705 0.000003021 -0.000011640 20 6 -0.000048107 -0.000011424 0.000008161 21 6 -0.000002904 -0.000052498 -0.000010006 22 6 0.000028807 -0.000010539 0.000022897 23 6 0.000063926 0.000016482 -0.000009438 24 6 0.000015425 -0.000003594 -0.000004586 25 6 -0.000032882 0.000032153 0.000003189 26 6 0.000015731 0.000014660 -0.000022371 27 6 -0.000008090 -0.000004396 -0.000003688 28 6 -0.000042437 -0.000011289 0.000000425 29 6 0.000011488 -0.000004267 0.000026628 30 6 -0.000001850 0.000003585 -0.000007297 31 6 0.000048355 0.000016871 -0.000029627 32 1 0.000015620 -0.000015458 0.000005976 33 1 0.000001375 -0.000000308 -0.000002929 34 1 -0.000005093 -0.000005085 0.000012924 35 1 -0.000004254 0.000004246 0.000003242 36 1 -0.000003949 0.000002799 -0.000005661 37 1 -0.000001774 -0.000001673 -0.000006880 38 1 0.000000460 0.000022666 -0.000004411 39 1 0.000003321 0.000001281 0.000002409 40 1 0.000003899 -0.000003016 0.000002182 41 1 0.000001966 0.000005098 0.000002659 42 1 -0.000001586 0.000009771 0.000016655 43 1 0.000006041 -0.000007076 -0.000007098 44 1 -0.000000164 0.000005573 0.000003737 45 1 0.000000377 -0.000004924 0.000010346 46 1 0.000000640 0.000003084 -0.000003573 47 1 0.000006379 -0.000001305 0.000001326 48 1 -0.000002415 0.000004925 -0.000007805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086407 RMS 0.000023354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060207 RMS 0.000011311 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= -8.11D-08 DEPred=-7.64D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.32D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00284 0.00349 0.00417 0.00737 Eigenvalues --- 0.00777 0.00979 0.01280 0.01498 0.01632 Eigenvalues --- 0.01760 0.01791 0.01882 0.02005 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02157 0.02168 Eigenvalues --- 0.02171 0.02172 0.02184 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02277 Eigenvalues --- 0.02407 0.02502 0.02537 0.02911 0.03304 Eigenvalues --- 0.03844 0.04645 0.04843 0.05059 0.05354 Eigenvalues --- 0.05550 0.05604 0.05683 0.05820 0.05941 Eigenvalues --- 0.06645 0.07930 0.08451 0.09346 0.12820 Eigenvalues --- 0.14689 0.15933 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16057 0.16071 0.16129 0.16304 0.17121 Eigenvalues --- 0.17506 0.18873 0.19542 0.21985 0.22336 Eigenvalues --- 0.22652 0.23334 0.23580 0.23900 0.24223 Eigenvalues --- 0.24394 0.24612 0.24798 0.24989 0.25002 Eigenvalues --- 0.25079 0.25239 0.25540 0.25808 0.26239 Eigenvalues --- 0.26886 0.27857 0.28875 0.29328 0.30895 Eigenvalues --- 0.31642 0.32089 0.33368 0.34266 0.34441 Eigenvalues --- 0.34473 0.34511 0.34566 0.34800 0.35227 Eigenvalues --- 0.35391 0.35400 0.35469 0.35487 0.35527 Eigenvalues --- 0.35602 0.35608 0.35865 0.35947 0.36077 Eigenvalues --- 0.37110 0.40240 0.41293 0.41585 0.42321 Eigenvalues --- 0.42860 0.43427 0.45102 0.45784 0.46269 Eigenvalues --- 0.46635 0.46926 0.47460 0.47485 0.47541 Eigenvalues --- 0.48097 0.48353 0.49408 0.50587 0.52272 Eigenvalues --- 0.53038 0.55265 0.56387 0.59443 0.61486 Eigenvalues --- 0.64737 0.71379 1.27946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.01253787D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.47283 -1.51343 0.30820 -0.26761 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00258730 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30737 -0.00006 0.00019 -0.00016 0.00003 3.30739 R2 3.23535 0.00002 -0.00010 0.00003 -0.00006 3.23529 R3 2.55525 -0.00002 0.00004 -0.00004 0.00000 2.55525 R4 2.53409 0.00003 -0.00000 0.00005 0.00005 2.53414 R5 2.65675 0.00004 -0.00010 0.00008 -0.00002 2.65673 R6 1.84692 0.00002 -0.00002 0.00002 -0.00000 1.84692 R7 2.55372 0.00005 -0.00006 0.00006 -0.00000 2.55372 R8 2.73981 0.00002 0.00002 0.00001 0.00003 2.73984 R9 2.53616 -0.00003 0.00000 -0.00004 -0.00004 2.53613 R10 2.45474 0.00001 -0.00005 0.00003 -0.00002 2.45472 R11 2.60322 -0.00003 0.00009 -0.00005 0.00004 2.60326 R12 2.50138 0.00000 -0.00003 0.00001 -0.00001 2.50137 R13 2.50284 0.00001 0.00001 0.00002 0.00003 2.50287 R14 2.55791 -0.00003 0.00005 -0.00004 0.00001 2.55792 R15 2.19853 -0.00004 0.00001 -0.00002 -0.00000 2.19853 R16 2.95204 -0.00000 -0.00004 -0.00003 -0.00007 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00002 -0.00003 2.92386 R18 2.90093 0.00000 -0.00002 -0.00000 -0.00002 2.90091 R19 2.89347 0.00001 -0.00003 0.00002 -0.00001 2.89346 R20 2.84569 0.00001 -0.00004 0.00002 -0.00002 2.84567 R21 2.06763 0.00000 0.00000 0.00001 0.00001 2.06764 R22 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05943 0.00001 -0.00000 0.00002 0.00001 2.05945 R24 2.63789 0.00003 -0.00009 0.00006 -0.00003 2.63786 R25 2.64022 -0.00003 0.00006 -0.00005 0.00001 2.64023 R26 2.06166 -0.00001 0.00001 -0.00001 0.00001 2.06166 R27 2.06541 0.00000 0.00001 0.00000 0.00002 2.06543 R28 2.06569 0.00000 0.00001 -0.00000 0.00001 2.06570 R29 2.61793 -0.00000 0.00005 -0.00001 0.00005 2.61798 R30 2.63003 0.00002 -0.00005 0.00004 -0.00001 2.63001 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59598 0.00001 -0.00002 0.00002 0.00001 2.59599 R33 2.77822 0.00001 -0.00004 0.00002 -0.00002 2.77821 R34 2.62128 -0.00000 -0.00006 0.00000 -0.00006 2.62122 R35 2.04740 -0.00000 -0.00001 0.00000 -0.00001 2.04740 R36 2.61980 -0.00002 0.00006 -0.00004 0.00002 2.61981 R37 2.04877 -0.00000 -0.00000 -0.00000 -0.00001 2.04876 R38 2.04305 0.00001 -0.00000 0.00001 0.00000 2.04306 R39 2.04217 -0.00000 -0.00001 -0.00000 -0.00001 2.04216 R40 2.65259 -0.00001 0.00002 -0.00000 0.00002 2.65260 R41 2.65167 -0.00000 -0.00002 -0.00001 -0.00003 2.65164 R42 2.04371 0.00001 -0.00001 0.00001 0.00000 2.04371 R43 2.61730 -0.00002 0.00003 -0.00003 0.00001 2.61731 R44 2.05009 0.00001 -0.00001 0.00001 0.00001 2.05009 R45 2.61889 0.00000 0.00001 0.00001 0.00002 2.61890 R46 2.04864 0.00000 0.00001 -0.00000 0.00001 2.04865 R47 2.65177 0.00000 -0.00004 0.00000 -0.00003 2.65174 R48 2.04984 0.00001 -0.00002 0.00001 -0.00000 2.04983 R49 2.64963 -0.00001 0.00000 -0.00001 -0.00001 2.64962 R50 2.05010 0.00001 -0.00002 0.00001 -0.00001 2.05009 R51 2.69963 0.00002 0.00000 0.00002 0.00002 2.69965 A1 1.56312 0.00001 -0.00005 0.00004 -0.00001 1.56311 A2 1.86959 0.00001 0.00011 -0.00000 0.00011 1.86970 A3 2.09798 0.00000 -0.00003 -0.00002 -0.00005 2.09792 A4 1.91025 -0.00001 0.00000 -0.00000 -0.00000 1.91025 A5 2.27463 0.00001 0.00004 0.00002 0.00005 2.27468 A6 1.95679 0.00001 0.00003 -0.00001 0.00002 1.95681 A7 1.79363 0.00001 -0.00000 0.00001 0.00001 1.79365 A8 1.79170 0.00004 -0.00007 0.00006 -0.00001 1.79169 A9 1.87358 -0.00001 0.00006 -0.00002 0.00004 1.87362 A10 1.90502 0.00000 0.00014 -0.00007 0.00006 1.90508 A11 1.93152 0.00001 -0.00002 -0.00003 -0.00004 1.93148 A12 1.91888 0.00002 -0.00010 0.00009 -0.00000 1.91888 A13 1.90828 0.00001 -0.00005 0.00007 0.00002 1.90829 A14 1.92587 -0.00002 -0.00003 -0.00005 -0.00007 1.92580 A15 1.94258 -0.00002 0.00003 -0.00004 -0.00001 1.94256 A16 1.97236 0.00000 0.00002 0.00004 0.00007 1.97243 A17 1.85442 0.00001 -0.00004 0.00008 0.00004 1.85446 A18 1.91988 0.00002 -0.00004 0.00005 0.00002 1.91990 A19 1.89890 -0.00000 -0.00001 -0.00005 -0.00006 1.89884 A20 1.87190 -0.00001 0.00005 -0.00009 -0.00005 1.87186 A21 1.94718 0.00002 0.00002 -0.00002 0.00000 1.94719 A22 1.89202 -0.00000 -0.00005 -0.00001 -0.00006 1.89196 A23 1.87702 -0.00001 0.00005 -0.00001 0.00005 1.87706 A24 1.89612 -0.00000 0.00007 0.00000 0.00007 1.89619 A25 1.94518 -0.00001 -0.00006 0.00002 -0.00004 1.94515 A26 1.90530 0.00000 -0.00003 0.00001 -0.00002 1.90529 A27 2.14838 -0.00003 0.00010 -0.00008 0.00002 2.14840 A28 2.10589 0.00002 -0.00005 0.00003 -0.00002 2.10588 A29 2.02890 0.00001 -0.00005 0.00005 -0.00000 2.02889 A30 1.92632 -0.00001 0.00005 -0.00001 0.00003 1.92635 A31 1.93100 -0.00000 0.00003 -0.00002 0.00001 1.93101 A32 1.91962 0.00001 0.00000 0.00002 0.00002 1.91965 A33 1.89941 0.00000 -0.00002 -0.00001 -0.00003 1.89938 A34 1.89617 0.00000 -0.00005 0.00002 -0.00003 1.89614 A35 1.89054 -0.00000 -0.00001 0.00000 -0.00001 1.89053 A36 1.98163 -0.00000 -0.00002 0.00002 -0.00001 1.98163 A37 2.10835 -0.00001 -0.00010 -0.00002 -0.00013 2.10823 A38 2.19280 0.00001 0.00013 0.00000 0.00013 2.19293 A39 2.08305 0.00001 -0.00001 0.00002 0.00001 2.08306 A40 2.04170 0.00001 -0.00005 0.00003 -0.00002 2.04168 A41 2.15844 -0.00002 0.00006 -0.00005 0.00001 2.15845 A42 2.13463 -0.00001 0.00001 -0.00001 -0.00001 2.13462 A43 2.05659 -0.00000 0.00002 0.00000 0.00002 2.05662 A44 2.09194 0.00001 -0.00003 0.00001 -0.00002 2.09192 A45 2.00017 0.00000 -0.00008 0.00002 -0.00006 2.00011 A46 2.07746 -0.00000 -0.00003 -0.00000 -0.00003 2.07743 A47 2.20555 -0.00000 0.00011 -0.00002 0.00009 2.20564 A48 2.04874 -0.00000 -0.00001 -0.00000 -0.00002 2.04872 A49 2.11041 -0.00000 -0.00004 -0.00002 -0.00006 2.11035 A50 2.12404 0.00000 0.00006 0.00002 0.00007 2.12411 A51 2.06652 -0.00000 0.00003 -0.00002 0.00000 2.06652 A52 2.12113 -0.00000 -0.00001 -0.00001 -0.00002 2.12111 A53 2.09554 0.00000 -0.00002 0.00003 0.00001 2.09555 A54 1.92715 -0.00002 0.00003 -0.00003 0.00001 1.92716 A55 2.14395 0.00002 -0.00008 0.00007 -0.00001 2.14395 A56 2.21206 -0.00000 0.00005 -0.00005 0.00000 2.21206 A57 1.92304 -0.00002 0.00012 -0.00006 0.00005 1.92309 A58 2.10594 0.00002 -0.00015 0.00005 -0.00010 2.10584 A59 2.25420 0.00000 0.00004 0.00001 0.00005 2.25425 A60 2.06910 -0.00001 0.00006 -0.00004 0.00002 2.06912 A61 2.08494 -0.00000 -0.00002 -0.00001 -0.00003 2.08491 A62 2.12915 0.00001 -0.00003 0.00004 0.00001 2.12916 A63 2.12526 0.00000 0.00009 -0.00000 0.00009 2.12535 A64 2.08590 0.00000 -0.00003 0.00001 -0.00002 2.08588 A65 2.07202 -0.00000 -0.00007 -0.00001 -0.00007 2.07195 A66 2.00201 -0.00003 0.00003 -0.00004 -0.00001 2.00200 A67 2.12292 0.00001 0.00002 0.00002 0.00004 2.12296 A68 2.15825 0.00001 -0.00005 0.00002 -0.00003 2.15822 A69 2.10987 0.00000 0.00002 0.00000 0.00002 2.10989 A70 2.10155 -0.00000 0.00010 -0.00000 0.00010 2.10165 A71 2.07176 -0.00000 -0.00012 -0.00000 -0.00012 2.07164 A72 2.11065 -0.00000 0.00007 -0.00001 0.00005 2.11070 A73 2.07384 0.00001 -0.00003 0.00003 -0.00001 2.07383 A74 2.09870 -0.00000 -0.00003 -0.00002 -0.00005 2.09865 A75 2.09124 0.00001 0.00002 0.00002 0.00003 2.09127 A76 2.09862 -0.00000 -0.00003 -0.00001 -0.00004 2.09858 A77 2.09332 -0.00001 0.00001 -0.00001 0.00001 2.09333 A78 2.09044 0.00001 -0.00002 0.00002 0.00000 2.09045 A79 2.09984 -0.00001 0.00002 -0.00003 -0.00001 2.09983 A80 2.09290 -0.00000 0.00000 0.00000 0.00001 2.09291 A81 2.09215 -0.00001 -0.00001 -0.00003 -0.00004 2.09210 A82 2.09486 0.00001 0.00000 0.00003 0.00003 2.09489 A83 2.09618 0.00000 0.00001 -0.00000 0.00001 2.09619 A84 3.14151 -0.00000 -0.00007 0.00000 -0.00007 3.14144 A85 3.14134 -0.00000 0.00042 -0.00050 -0.00008 3.14127 D1 0.00678 -0.00000 -0.00011 0.00012 0.00001 0.00679 D2 3.11976 -0.00000 -0.00001 0.00003 0.00002 3.11978 D3 -0.00426 0.00000 0.00017 -0.00008 0.00009 -0.00418 D4 3.13352 0.00000 0.00051 -0.00001 0.00050 3.13402 D5 -2.80445 -0.00000 0.00087 -0.00004 0.00083 -2.80362 D6 -0.72527 0.00001 0.00087 0.00002 0.00089 -0.72438 D7 1.39746 -0.00001 0.00091 -0.00010 0.00081 1.39827 D8 3.11515 -0.00001 0.00030 -0.00036 -0.00006 3.11508 D9 -0.00147 0.00000 -0.00012 0.00007 -0.00004 -0.00151 D10 -0.98057 -0.00000 -0.00034 -0.00000 -0.00034 -0.98092 D11 1.10658 0.00000 -0.00028 -0.00002 -0.00030 1.10628 D12 -3.11869 0.00000 -0.00031 -0.00002 -0.00033 -3.11902 D13 2.13012 -0.00001 0.00018 -0.00054 -0.00037 2.12975 D14 -2.06592 -0.00001 0.00024 -0.00056 -0.00032 -2.06624 D15 -0.00800 -0.00001 0.00021 -0.00056 -0.00035 -0.00835 D16 -0.00346 -0.00000 0.00002 0.00005 0.00007 -0.00338 D17 -3.13869 0.00000 -0.00007 0.00005 -0.00002 -3.13871 D18 -3.11673 0.00001 -0.00045 0.00054 0.00010 -3.11663 D19 0.03122 0.00001 -0.00054 0.00054 -0.00000 0.03122 D20 -0.00726 -0.00000 0.00002 -0.00012 -0.00011 -0.00736 D21 -3.11861 -0.00000 -0.00008 -0.00003 -0.00011 -3.11872 D22 0.00393 0.00000 0.00012 0.00006 0.00018 0.00411 D23 -3.13448 0.00000 -0.00018 0.00005 -0.00013 -3.13461 D24 0.00601 0.00000 0.00018 -0.00018 0.00000 0.00601 D25 -3.14011 -0.00000 0.00000 0.00001 0.00001 -3.14010 D26 0.00662 0.00000 0.00008 -0.00015 -0.00007 0.00655 D27 3.14154 -0.00000 0.00018 -0.00015 0.00004 3.14158 D28 -0.00802 -0.00000 -0.00017 0.00021 0.00004 -0.00798 D29 3.13820 -0.00000 0.00002 0.00002 0.00003 3.13823 D30 -0.92429 -0.00001 0.00020 0.00008 0.00028 -0.92401 D31 1.24624 0.00001 0.00019 0.00015 0.00034 1.24658 D32 -2.98884 -0.00000 0.00023 0.00011 0.00034 -2.98849 D33 -2.99454 -0.00001 0.00006 0.00012 0.00018 -2.99436 D34 -0.82401 0.00000 0.00005 0.00019 0.00024 -0.82377 D35 1.22410 -0.00000 0.00009 0.00015 0.00024 1.22434 D36 1.17184 0.00000 0.00019 0.00007 0.00026 1.17210 D37 -2.94082 0.00001 0.00018 0.00014 0.00032 -2.94049 D38 -0.89271 0.00001 0.00022 0.00011 0.00032 -0.89238 D39 1.15706 0.00000 -0.00060 0.00025 -0.00035 1.15671 D40 -0.92766 0.00000 -0.00059 0.00027 -0.00032 -0.92798 D41 -3.02761 0.00000 -0.00056 0.00024 -0.00032 -3.02793 D42 -3.07532 0.00000 -0.00050 0.00024 -0.00027 -3.07559 D43 1.12314 -0.00000 -0.00050 0.00026 -0.00024 1.12291 D44 -0.97680 -0.00000 -0.00047 0.00023 -0.00024 -0.97704 D45 -0.96909 0.00001 -0.00065 0.00036 -0.00029 -0.96938 D46 -3.05381 0.00000 -0.00064 0.00038 -0.00026 -3.05407 D47 1.12943 0.00000 -0.00061 0.00035 -0.00026 1.12917 D48 -3.09934 0.00001 -0.00064 0.00039 -0.00025 -3.09959 D49 0.04773 0.00000 -0.00058 0.00028 -0.00031 0.04743 D50 1.12362 0.00001 -0.00067 0.00038 -0.00028 1.12334 D51 -2.01248 0.00001 -0.00061 0.00027 -0.00034 -2.01283 D52 -0.98894 -0.00000 -0.00050 0.00025 -0.00025 -0.98919 D53 2.15814 -0.00000 -0.00044 0.00013 -0.00031 2.15783 D54 1.12716 -0.00000 -0.00035 0.00014 -0.00021 1.12694 D55 -0.97617 0.00000 -0.00037 0.00017 -0.00021 -0.97637 D56 -3.06409 -0.00000 -0.00037 0.00016 -0.00021 -3.06430 D57 -1.07269 -0.00001 -0.00037 0.00007 -0.00030 -1.07298 D58 3.10718 -0.00000 -0.00040 0.00010 -0.00029 3.10689 D59 1.01926 -0.00000 -0.00040 0.00010 -0.00030 1.01896 D60 -3.11845 0.00000 -0.00040 0.00018 -0.00021 -3.11866 D61 1.06141 0.00001 -0.00042 0.00021 -0.00021 1.06121 D62 -1.02651 0.00001 -0.00042 0.00021 -0.00021 -1.02672 D63 1.93157 0.00001 0.00053 0.00018 0.00070 1.93228 D64 -1.24230 0.00001 0.00063 0.00008 0.00071 -1.24159 D65 -2.16874 -0.00000 0.00055 0.00019 0.00074 -2.16800 D66 0.94057 -0.00000 0.00065 0.00009 0.00075 0.94132 D67 -0.10623 -0.00000 0.00054 0.00011 0.00065 -0.10559 D68 3.00308 -0.00000 0.00064 0.00001 0.00065 3.00373 D69 -0.00088 0.00000 -0.00000 -0.00003 -0.00004 -0.00091 D70 -3.14135 -0.00000 0.00003 -0.00007 -0.00004 -3.14139 D71 3.13546 0.00001 -0.00006 0.00008 0.00002 3.13548 D72 -0.00502 0.00000 -0.00002 0.00004 0.00002 -0.00500 D73 3.14079 0.00000 -0.00002 0.00007 0.00005 3.14083 D74 0.00750 0.00000 -0.00005 0.00010 0.00005 0.00755 D75 0.00432 -0.00000 0.00003 -0.00004 -0.00001 0.00431 D76 -3.12897 -0.00000 -0.00000 -0.00000 -0.00001 -3.12898 D77 -3.13835 -0.00000 0.00004 -0.00006 -0.00002 -3.13836 D78 0.00325 -0.00000 0.00005 -0.00006 -0.00001 0.00325 D79 0.00215 -0.00000 0.00001 -0.00002 -0.00001 0.00214 D80 -3.13943 0.00000 0.00002 -0.00002 -0.00000 -3.13944 D81 -0.00088 0.00000 -0.00002 0.00002 -0.00000 -0.00088 D82 -3.14098 0.00000 -0.00000 0.00001 0.00000 -3.14097 D83 3.13224 -0.00000 0.00001 -0.00002 -0.00000 3.13224 D84 -0.00786 -0.00000 0.00003 -0.00003 0.00000 -0.00785 D85 0.00124 -0.00000 -0.00020 0.00003 -0.00017 0.00108 D86 -3.13613 -0.00000 -0.00057 -0.00005 -0.00062 -3.13675 D87 3.13938 -0.00000 0.00013 0.00004 0.00017 3.13955 D88 0.00202 -0.00000 -0.00025 -0.00004 -0.00029 0.00173 D89 -3.05684 -0.00001 -0.00458 -0.00019 -0.00477 -3.06161 D90 0.08514 -0.00001 -0.00458 -0.00017 -0.00475 0.08039 D91 0.08834 -0.00001 -0.00492 -0.00020 -0.00512 0.08322 D92 -3.05286 -0.00001 -0.00492 -0.00018 -0.00510 -3.05796 D93 -3.14150 0.00000 -0.00001 0.00001 0.00000 -3.14150 D94 0.00166 -0.00000 0.00001 -0.00000 0.00000 0.00166 D95 0.00008 0.00000 -0.00002 0.00002 -0.00001 0.00007 D96 -3.13994 -0.00000 -0.00001 -0.00000 -0.00001 -3.13995 D97 3.14092 -0.00000 0.00002 -0.00001 0.00000 3.14092 D98 -0.00226 0.00000 0.00000 0.00000 0.00001 -0.00225 D99 -0.00215 -0.00000 0.00000 -0.00000 -0.00000 -0.00215 D100 3.13786 0.00000 -0.00002 0.00002 0.00000 3.13786 D101 -3.13724 0.00000 -0.00028 0.00001 -0.00026 -3.13751 D102 0.01068 -0.00000 -0.00062 0.00000 -0.00062 0.01006 D103 0.00396 -0.00000 -0.00027 -0.00001 -0.00028 0.00368 D104 -3.13130 -0.00000 -0.00062 -0.00002 -0.00064 -3.13193 D105 3.13810 -0.00000 0.00022 -0.00001 0.00021 3.13831 D106 -0.00161 -0.00000 0.00018 -0.00002 0.00016 -0.00145 D107 -0.00311 0.00000 0.00022 0.00001 0.00022 -0.00289 D108 3.14036 0.00000 0.00018 0.00000 0.00018 3.14053 D109 -0.00211 0.00000 0.00015 -0.00000 0.00015 -0.00197 D110 -3.14062 -0.00000 -0.00003 -0.00001 -0.00003 -3.14066 D111 3.13326 0.00000 0.00049 0.00001 0.00049 3.13375 D112 -0.00526 0.00000 0.00031 0.00000 0.00032 -0.00494 D113 0.00042 -0.00000 -0.00003 0.00000 -0.00003 0.00039 D114 -3.13998 -0.00000 -0.00008 -0.00001 -0.00009 -3.14007 D115 3.14011 -0.00000 0.00001 0.00001 0.00001 3.14013 D116 -0.00029 -0.00000 -0.00004 -0.00000 -0.00004 -0.00033 D117 -0.00065 0.00000 0.00004 0.00001 0.00005 -0.00060 D118 -3.14108 -0.00000 -0.00004 0.00001 -0.00003 -3.14111 D119 3.13787 0.00000 0.00021 0.00002 0.00023 3.13810 D120 -0.00256 0.00000 0.00013 0.00002 0.00015 -0.00241 D121 0.00149 -0.00000 -0.00010 -0.00001 -0.00011 0.00138 D122 -3.14127 0.00000 -0.00002 -0.00001 -0.00003 -3.14130 D123 -3.14129 -0.00000 -0.00005 -0.00000 -0.00005 -3.14134 D124 -0.00086 0.00000 0.00003 -0.00000 0.00003 -0.00083 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.016860 0.000006 NO RMS Displacement 0.002587 0.000004 NO Predicted change in Energy=-9.895624D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751909 -1.709513 2.571890 2 9 0 -3.570658 -1.132209 1.737248 3 9 0 -7.009755 -1.118945 -1.435236 4 8 0 -0.871897 0.278391 -1.261207 5 7 0 -2.126471 2.043622 0.716071 6 7 0 1.548720 -1.019490 0.236204 7 7 0 -1.817174 2.738019 -0.401227 8 7 0 -3.475446 3.768656 0.725698 9 7 0 8.651320 0.950731 -1.669075 10 6 0 -1.560514 -0.213475 -0.138543 11 6 0 -0.887935 -1.564224 0.265581 12 6 0 -1.436473 0.805102 1.019502 13 6 0 -3.037590 -0.461732 -0.474886 14 6 0 -0.807262 -2.523524 -0.925075 15 6 0 0.477360 -1.383014 0.874478 16 6 0 -3.969378 -0.904659 0.465385 17 6 0 -3.517793 -0.254602 -1.770466 18 6 0 2.651526 -0.969454 1.060251 19 6 0 -5.304639 -1.132719 0.174981 20 6 0 -4.849362 -0.469703 -2.113401 21 6 0 -3.115822 2.669884 1.371897 22 6 0 2.404670 -1.312477 2.367366 23 6 0 -5.721892 -0.905712 -1.128240 24 6 0 3.947018 -0.565620 0.494568 25 6 0 -2.656450 3.760409 -0.351982 26 6 0 5.125146 -0.585565 1.257449 27 6 0 4.016957 -0.147112 -0.842925 28 6 0 6.335186 -0.196584 0.707195 29 6 0 5.221939 0.243569 -1.405071 30 6 0 6.390855 0.221830 -0.631054 31 6 0 7.636704 0.623425 -1.203297 32 1 0 -1.529163 -2.008040 1.033050 33 1 0 -0.378198 1.029118 1.175943 34 1 0 -1.859226 0.411325 1.943575 35 1 0 -0.153906 -2.115709 -1.697773 36 1 0 -1.798894 -2.690098 -1.353468 37 1 0 -0.406347 -3.487660 -0.601616 38 1 0 -1.068589 1.233698 -1.323712 39 1 0 -2.813274 0.078031 -2.524300 40 1 0 -5.990285 -1.474910 0.940899 41 1 0 -5.208440 -0.305482 -3.123098 42 1 0 -3.530278 2.300161 2.299469 43 1 0 3.087896 -1.349738 3.203815 44 1 0 -2.668669 4.521796 -1.119932 45 1 0 5.104352 -0.912754 2.291587 46 1 0 3.108296 -0.131979 -1.434004 47 1 0 7.239361 -0.216940 1.306094 48 1 0 5.264161 0.566693 -2.439830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440101 0.000000 3 F 8.754956 4.678912 0.000000 4 O 4.613149 4.273621 6.297311 0.000000 5 N 5.080862 3.635159 6.202936 2.932511 0.000000 6 N 2.562512 5.336091 8.720728 3.128278 4.808321 7 N 5.934657 4.756726 6.550438 2.771801 1.351372 8 N 7.161654 5.005075 6.406998 4.786251 2.189878 9 N 9.352186 12.857621 15.798972 9.555630 11.092525 10 C 3.864179 2.898852 5.674109 1.405880 2.478942 11 C 2.833595 3.090217 6.369280 2.393025 3.841024 12 C 3.677256 2.970367 6.386640 2.407863 1.449862 13 C 5.019971 2.372179 4.139118 2.419981 2.919814 14 C 3.914383 4.081676 6.379970 2.822745 5.029164 15 C 1.750196 4.146531 7.839732 3.023559 4.306606 16 C 5.232180 1.352180 3.591960 3.738330 3.485902 17 C 6.261245 3.616220 3.612931 2.746669 3.660666 18 C 2.537968 6.261021 9.979486 4.400090 5.659181 19 C 6.539086 2.333960 2.345295 4.868580 4.525779 20 C 7.406978 4.111143 2.355572 4.135953 4.662279 21 C 5.964768 3.846592 6.115385 4.205671 1.342061 22 C 1.712041 6.011163 10.155226 5.141331 5.875492 23 C 7.499811 3.590283 1.341009 4.994220 5.002710 24 C 3.979005 7.640729 11.139174 5.197793 6.613961 25 C 7.077146 5.397997 6.628182 4.016936 2.090209 26 C 4.702788 8.726169 12.441497 6.561598 7.732506 27 C 4.976203 8.074628 11.085291 4.925131 6.706079 28 C 6.077748 10.003107 13.547258 7.486137 8.753184 29 C 6.293799 9.438045 12.307384 6.095634 7.857389 30 C 6.766583 10.328312 13.491506 7.290258 8.813542 31 C 8.191156 11.718960 14.751556 8.515791 10.050896 32 H 2.767749 2.330381 6.076168 3.305054 4.107702 33 H 3.275044 3.895921 7.443788 2.597504 2.072959 34 H 3.422100 2.313886 6.347129 3.356057 2.059752 35 H 4.383551 4.943767 6.932902 2.537285 5.197854 36 H 4.782947 3.888276 5.443186 3.111232 5.176717 37 H 3.817657 4.585989 7.064752 3.851615 5.940556 38 H 5.210798 4.607313 6.390995 0.977346 2.436350 39 H 6.471244 4.494341 4.497696 2.324756 3.851655 40 H 6.940631 2.570255 2.609989 5.841338 5.230648 41 H 8.362414 5.195072 2.599103 4.755329 5.454910 42 H 5.872719 3.478345 6.143701 4.881901 2.131581 43 H 2.446549 6.821619 11.114703 6.186048 6.700253 44 H 8.009939 6.398815 7.124774 4.610297 3.131490 45 H 4.433638 8.695472 12.676092 7.053844 7.969141 46 H 4.907989 7.460947 10.166074 4.005022 6.062907 47 H 6.776211 10.857261 14.538425 8.522258 9.652827 48 H 7.117504 9.919086 12.429787 6.254876 8.170830 6 7 8 9 10 6 N 0.000000 7 N 5.084725 0.000000 8 N 6.957599 2.254338 0.000000 9 N 7.613067 10.695382 12.678095 0.000000 10 C 3.233795 2.974254 4.502359 10.391317 0.000000 11 C 2.496976 4.451675 5.945294 10.053123 1.562115 12 C 3.585257 2.428904 3.609208 10.440940 1.547240 13 C 4.674503 3.425382 4.419196 11.834347 1.535093 14 C 3.026770 5.383137 7.031058 10.103898 2.553889 15 C 1.298983 4.886227 6.495114 8.872974 2.558703 16 C 5.524049 4.318807 4.706549 12.933693 2.577807 17 C 5.502848 3.704416 4.734895 12.229081 2.548687 18 C 1.377584 5.987533 7.752508 6.865411 4.444085 19 C 6.854568 5.241854 5.260486 14.230605 3.868046 20 C 6.838009 4.734467 5.283163 13.582470 3.844768 21 C 6.054687 2.198886 1.324462 12.274715 3.607515 22 C 2.315241 6.472680 7.942842 7.774034 4.817682 23 C 7.398409 5.390004 5.507569 14.502693 4.333101 24 C 2.454503 6.703909 8.598391 5.395473 5.554975 25 C 6.393501 1.323666 1.353593 11.725813 4.127758 26 C 3.744603 7.873577 9.654645 4.833079 6.839977 27 C 2.831565 6.523509 8.598251 4.833746 5.622166 28 C 4.879473 8.735071 10.581680 3.511050 7.940884 29 C 4.216828 7.535190 9.623456 3.511471 6.914814 30 C 5.073390 8.588118 10.571880 2.592004 7.978492 31 C 6.467989 9.720629 11.708687 1.163411 9.296393 32 H 3.329499 4.966405 6.103499 10.940660 2.143380 33 H 2.965285 2.734677 4.159415 9.467443 2.160967 34 H 4.071418 3.303539 3.920084 11.127164 2.194269 35 H 2.800161 5.292085 7.178550 9.323942 2.833415 36 H 4.065035 5.511039 6.989224 11.070783 2.768851 37 H 3.258235 6.386678 7.989696 10.142984 3.502403 38 H 3.789525 1.916856 4.052043 9.730158 1.934147 39 H 5.277492 3.546150 4.962022 11.529524 2.710391 40 H 7.585553 6.079879 5.819425 15.068919 4.730675 41 H 7.579837 5.307745 5.866438 13.992327 4.714170 42 H 6.408851 3.228035 2.153193 12.882610 4.017740 43 H 3.359292 7.332517 8.684266 7.745250 5.836966 44 H 7.094457 2.103198 2.150455 11.882602 4.961242 45 H 4.108346 8.275682 9.898511 5.633863 7.128461 46 H 2.451437 5.793425 7.951410 5.652666 4.845890 47 H 5.845694 9.678200 11.446786 3.494098 8.917667 48 H 4.845785 7.682178 9.831269 3.494910 7.244362 11 12 13 14 15 11 C 0.000000 12 C 2.546173 0.000000 13 C 2.526815 2.530146 0.000000 14 C 1.531152 3.906025 3.070508 0.000000 15 C 1.505863 2.910607 3.876134 2.487852 0.000000 16 C 3.157568 3.105790 1.395895 3.814850 4.491064 17 C 3.574458 3.638515 1.397150 3.634511 4.922427 18 C 3.676008 4.456730 5.914428 4.280171 2.220933 19 C 4.438658 4.408070 2.451951 4.834342 5.829533 20 C 4.748730 4.805000 2.442809 4.687097 6.175397 21 C 4.910711 2.534129 3.636446 6.130009 5.439151 22 C 3.914348 4.588600 6.198415 4.756396 2.438896 23 C 5.073807 5.089646 2.798119 5.178048 6.532183 24 C 4.942309 5.580001 7.052332 5.334038 3.584829 25 C 5.644533 3.478959 4.241091 6.575389 6.146525 26 C 6.172416 6.711588 8.345452 6.611547 4.731227 27 C 5.224458 5.840826 7.071144 5.378399 4.123795 28 C 7.364709 7.842167 9.450743 7.687231 5.979108 29 C 6.587090 7.108328 8.341614 6.651200 5.509369 30 C 7.548161 8.020699 9.454482 7.709495 6.309642 31 C 8.922605 9.343253 10.754009 9.015612 7.720049 32 H 1.094146 2.814701 2.634443 2.149679 2.107590 33 H 2.795355 1.092979 3.467021 4.149654 2.577060 34 H 2.768008 1.089813 2.828378 4.236640 3.134047 35 H 2.167416 4.190429 3.542136 1.090985 2.748057 36 H 2.172270 4.240137 2.696644 1.092978 3.442898 37 H 2.164154 4.702870 4.011950 1.093123 2.718332 38 H 3.222864 2.410328 2.733487 3.787336 3.750890 39 H 3.766612 3.870755 2.131141 3.653723 4.951224 40 H 5.147622 5.093313 3.427738 5.607600 6.468639 41 H 5.633324 5.711591 3.427832 5.396423 7.033492 42 H 5.104131 2.873593 3.945610 6.409402 5.626503 43 H 4.948379 5.466669 7.200207 5.796358 3.498831 44 H 6.490786 4.461984 5.038625 7.289673 6.981543 45 H 6.358979 6.881251 8.610923 6.920164 4.861933 46 H 4.572721 5.249070 6.229010 4.616285 3.716989 47 H 8.303660 8.740526 10.433002 8.662943 6.875367 48 H 7.050414 7.544687 8.592889 6.978975 6.139989 16 17 18 19 20 16 C 0.000000 17 C 2.371821 0.000000 18 C 6.647889 6.825281 0.000000 19 C 1.385377 2.783644 8.006929 0.000000 20 C 2.759293 1.391744 8.159972 2.425605 0.000000 21 C 3.785192 4.311455 6.826727 4.547891 5.000946 22 C 6.664257 7.301802 1.373736 8.017001 8.567877 23 C 2.368744 2.386305 8.654922 1.387090 1.386345 24 C 7.923707 7.807082 1.470163 9.274530 9.175349 25 C 4.914746 4.344459 7.248490 5.588676 5.079893 26 C 9.134525 9.163962 2.510987 10.500073 10.529334 27 C 8.128167 7.592388 2.482485 9.428665 8.962689 28 C 10.331693 10.159890 3.780387 11.689531 11.537958 29 C 9.449727 8.761541 3.762481 10.733107 10.121344 30 C 10.478816 9.985317 4.273436 11.801233 11.358612 31 C 11.824579 11.203366 5.702010 13.132481 12.566824 32 H 2.737579 3.858614 4.307849 3.969470 4.826009 33 H 4.140164 4.492919 3.631377 5.472229 5.749570 34 H 2.893026 4.121700 4.799343 4.169277 5.116267 35 H 4.550134 3.845093 4.097688 5.568081 4.992934 36 H 3.347688 3.010007 5.347232 4.129387 3.848768 37 H 4.528308 4.636806 4.295783 5.490184 5.579780 38 H 4.023433 2.900556 4.937247 5.078398 4.221307 39 H 3.352682 1.084093 6.618932 3.867679 2.148141 40 H 2.152990 3.867024 8.657403 1.083437 3.411875 41 H 3.843371 2.165754 8.928624 3.401603 1.084156 42 H 3.718540 4.805345 7.102164 4.409815 5.374528 43 H 7.583021 8.341338 2.220338 8.924998 9.594130 44 H 5.800990 4.894710 7.950566 6.371709 5.536919 45 H 9.255681 9.553785 2.745134 10.624288 10.893881 46 H 7.368730 6.635759 2.670451 8.623677 7.993746 47 H 11.261242 11.188521 4.655636 12.628143 12.565590 48 H 9.790985 8.845636 4.629922 11.019291 10.171727 21 22 23 24 25 21 C 0.000000 22 C 6.879389 0.000000 23 C 5.082044 8.855830 0.000000 24 C 7.818050 2.538505 9.810046 0.000000 25 C 2.090939 7.664461 5.636683 7.939583 0.000000 26 C 8.861410 3.026765 11.110906 1.403698 9.057096 27 C 7.982321 3.776707 9.772516 1.403186 7.748814 28 C 9.898486 4.410254 12.216579 2.425849 9.880748 29 C 9.116842 4.958786 11.007494 2.426693 8.691731 30 C 10.019067 5.218649 12.175270 2.803470 9.718702 31 C 11.244396 6.623559 13.446040 4.232063 10.794185 32 H 4.951291 4.211798 4.844098 5.688506 6.038551 33 H 3.197671 3.827128 6.132527 4.659931 3.871039 34 H 2.647062 4.618647 5.107918 6.063540 4.137815 35 H 6.410750 4.869994 5.726336 4.901706 6.527070 36 H 6.155592 5.780345 4.315631 6.398762 6.583876 37 H 7.010803 4.631209 5.932858 5.356467 7.593404 38 H 3.676969 5.671912 5.125282 5.630276 3.138444 39 H 4.689305 7.286209 3.372950 7.431649 4.278255 40 H 5.062372 8.516834 2.162720 9.988795 6.339918 41 H 5.782459 9.440269 2.145546 9.847721 5.542852 42 H 1.081138 6.948335 5.179767 8.208552 3.150570 43 H 7.615734 1.080664 9.827321 2.948380 8.470821 44 H 3.136675 8.481672 6.227366 8.500337 1.081483 45 H 9.014010 2.730165 11.353538 2.165456 9.436999 46 H 7.379916 4.042162 8.869294 2.147298 7.039443 47 H 10.750251 5.069589 13.205849 3.408763 10.793313 48 H 9.443346 5.900602 11.161613 3.409940 8.791758 26 27 28 29 30 26 C 0.000000 27 C 2.414931 0.000000 28 C 1.385021 2.789176 0.000000 29 C 2.790312 1.385864 2.427904 0.000000 30 C 2.412540 2.411721 1.403239 1.402119 0.000000 31 C 3.718178 3.718355 2.452823 2.452772 1.428593 32 H 6.808349 6.143435 8.076852 7.522736 8.394537 33 H 5.735907 4.977623 6.840438 6.216128 7.052449 34 H 7.088442 6.527325 8.309427 7.834824 8.644563 35 H 6.240438 4.690655 7.181590 5.878060 7.031066 36 H 7.693392 6.368011 8.753697 7.609282 8.721996 37 H 6.517338 5.548254 7.615277 6.800384 7.743588 38 H 6.952298 5.291557 7.809364 6.368494 7.559561 39 H 8.818191 7.037739 9.706301 8.114476 9.397928 40 H 11.155445 10.251341 12.393788 11.583209 12.595341 41 H 11.227227 9.504327 12.162989 10.585173 11.875689 42 H 9.183114 8.533730 10.300313 9.723913 10.551602 43 H 2.919364 4.322681 4.255322 5.323024 5.299584 44 H 9.616684 8.159230 10.328161 8.980325 10.040104 45 H 1.084863 3.404967 2.130294 3.875073 3.388836 46 H 3.393720 1.084098 3.873206 2.146942 3.397809 47 H 2.146661 3.873892 1.084724 3.410641 2.159867 48 H 3.875164 2.148288 3.410785 1.084859 2.158713 31 32 33 34 35 31 C 0.000000 32 H 9.794844 0.000000 33 H 8.370425 3.251072 0.000000 34 H 10.006022 2.606018 1.778868 0.000000 35 H 8.272906 3.059464 4.265968 4.749046 0.000000 36 H 10.001625 2.496683 4.716870 4.526915 1.776078 37 H 9.052829 2.474293 4.854049 4.877596 1.774129 38 H 8.727489 4.034268 2.601300 3.460718 3.492147 39 H 10.547253 4.319187 4.530558 4.580742 3.545121 40 H 13.953330 4.493811 6.149872 4.650688 6.437121 41 H 13.020992 5.805976 6.602586 6.115736 5.554889 42 H 11.822956 4.916185 3.579591 2.546915 6.846732 43 H 6.633827 5.144202 4.667444 5.400331 5.926344 44 H 11.018392 6.969403 4.766141 5.190014 7.121405 45 H 4.581143 6.840108 5.922320 7.096880 6.709051 46 H 4.596775 5.577812 4.507284 6.031542 3.827104 47 H 2.676030 8.953748 7.719896 9.142504 8.202983 48 H 2.676041 8.052292 6.717430 8.365466 6.091091 36 37 38 39 40 36 H 0.000000 37 H 1.772166 0.000000 38 H 3.991291 4.821950 0.000000 39 H 3.172122 4.712129 2.412654 0.000000 40 H 4.930371 6.132771 6.057071 4.951023 0.000000 41 H 4.521393 6.288420 4.769196 2.498492 4.300572 42 H 6.422174 7.188471 4.508292 5.359170 4.706220 43 H 6.815138 5.591221 6.667009 8.347073 9.356807 44 H 7.267907 8.338953 3.662428 4.662640 7.158257 45 H 8.006259 6.735619 7.468791 9.320044 11.190681 46 H 5.534526 4.930130 4.395863 6.024769 9.498832 47 H 9.740628 8.531929 8.834153 10.761709 13.294337 48 H 7.853256 7.209125 6.464854 8.092643 11.927281 41 42 43 44 45 41 H 0.000000 42 H 6.245786 0.000000 43 H 10.485681 7.611822 0.000000 44 H 5.810828 4.167773 9.290196 0.000000 45 H 11.663673 9.213019 2.255927 10.079318 0.000000 46 H 8.488300 7.995298 4.795072 7.424931 4.298124 47 H 13.212620 11.104400 4.703108 11.247679 2.452268 48 H 10.531045 10.139429 6.345043 8.961850 4.959901 46 47 48 46 H 0.000000 47 H 4.957928 0.000000 48 H 2.479432 4.306674 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738141 0.0624215 0.0594983 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5578986925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000027 -0.000172 0.000043 Rot= 1.000000 -0.000104 -0.000010 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3171 2930. Iteration 1 A^-1*A deviation from unit magnitude is 1.11D-14 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1449 725. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935369 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037523 0.000008384 -0.000078847 2 9 -0.000004090 0.000009317 -0.000012410 3 9 -0.000014438 -0.000000260 0.000003648 4 8 0.000042686 -0.000002747 -0.000022014 5 7 0.000007934 0.000015766 0.000084435 6 7 0.000035632 0.000007738 0.000014189 7 7 0.000006330 0.000020626 -0.000024577 8 7 0.000061667 -0.000031272 -0.000020061 9 7 -0.000033024 -0.000009443 0.000011258 10 6 -0.000015925 -0.000039642 0.000051779 11 6 -0.000003267 0.000012196 -0.000018502 12 6 -0.000009061 0.000002959 -0.000026248 13 6 -0.000012389 0.000017919 -0.000095008 14 6 -0.000001267 -0.000018996 -0.000025299 15 6 -0.000001840 -0.000017778 0.000087832 16 6 -0.000025523 -0.000025136 0.000069005 17 6 0.000023981 0.000009435 0.000030814 18 6 -0.000056066 -0.000003862 -0.000025401 19 6 0.000016940 0.000004604 0.000010024 20 6 -0.000048385 -0.000013655 0.000014549 21 6 -0.000027636 -0.000044237 -0.000011222 22 6 0.000042239 -0.000003738 0.000027637 23 6 0.000039506 0.000018082 -0.000037344 24 6 0.000028213 -0.000002571 0.000003213 25 6 -0.000045778 0.000035528 0.000011556 26 6 0.000022723 0.000013715 -0.000017194 27 6 -0.000007733 0.000005850 -0.000030007 28 6 -0.000044992 -0.000016813 0.000016319 29 6 0.000005022 -0.000007500 0.000032180 30 6 0.000001293 0.000006087 -0.000024833 31 6 0.000037747 0.000017954 -0.000015297 32 1 0.000018741 -0.000010124 0.000003914 33 1 0.000002383 -0.000003844 -0.000004294 34 1 -0.000005979 -0.000001485 0.000008423 35 1 -0.000003894 0.000006246 0.000005564 36 1 -0.000000984 0.000005111 -0.000003206 37 1 -0.000005175 0.000001011 -0.000005200 38 1 -0.000009508 0.000022027 -0.000005367 39 1 0.000006064 0.000001609 0.000005788 40 1 -0.000001383 -0.000003852 0.000000085 41 1 -0.000001151 0.000005036 0.000000525 42 1 -0.000000610 0.000011761 0.000016125 43 1 0.000009043 -0.000007146 -0.000008385 44 1 0.000002658 0.000003217 0.000002466 45 1 -0.000001379 -0.000004608 0.000008410 46 1 0.000003225 0.000002062 0.000000543 47 1 0.000008001 -0.000001252 0.000001595 48 1 -0.000003029 0.000005721 -0.000011163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095008 RMS 0.000024966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063654 RMS 0.000011992 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= -1.41D-07 DEPred=-9.90D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.04D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00278 0.00349 0.00416 0.00738 Eigenvalues --- 0.00771 0.00979 0.01284 0.01499 0.01563 Eigenvalues --- 0.01765 0.01791 0.01933 0.02006 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02177 0.02185 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02407 0.02501 0.02529 0.02939 0.03408 Eigenvalues --- 0.03839 0.04752 0.04839 0.05005 0.05362 Eigenvalues --- 0.05603 0.05606 0.05681 0.05780 0.05948 Eigenvalues --- 0.06723 0.07850 0.08538 0.09359 0.12898 Eigenvalues --- 0.14741 0.15957 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16015 Eigenvalues --- 0.16036 0.16078 0.16132 0.16534 0.17088 Eigenvalues --- 0.17559 0.18918 0.19261 0.21998 0.22314 Eigenvalues --- 0.22636 0.23255 0.23634 0.23902 0.24080 Eigenvalues --- 0.24286 0.24670 0.24849 0.25000 0.25011 Eigenvalues --- 0.25095 0.25314 0.25492 0.25819 0.26380 Eigenvalues --- 0.26727 0.27806 0.28668 0.29279 0.31340 Eigenvalues --- 0.31550 0.32181 0.33474 0.34178 0.34440 Eigenvalues --- 0.34479 0.34537 0.34638 0.34833 0.35144 Eigenvalues --- 0.35386 0.35400 0.35456 0.35487 0.35508 Eigenvalues --- 0.35553 0.35609 0.35864 0.35953 0.36229 Eigenvalues --- 0.37108 0.40166 0.41217 0.41584 0.42322 Eigenvalues --- 0.42853 0.43121 0.44882 0.45483 0.46287 Eigenvalues --- 0.46617 0.46730 0.47434 0.47502 0.47529 Eigenvalues --- 0.48097 0.48310 0.49254 0.51449 0.52443 Eigenvalues --- 0.52996 0.55261 0.56565 0.60807 0.62673 Eigenvalues --- 0.65103 0.68624 1.26817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.31092289D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.99027 0.13066 -1.12093 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00440603 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30739 -0.00006 0.00013 -0.00017 -0.00004 3.30735 R2 3.23529 0.00003 -0.00013 0.00006 -0.00007 3.23522 R3 2.55525 -0.00001 0.00003 -0.00004 -0.00001 2.55524 R4 2.53414 0.00001 0.00006 0.00002 0.00008 2.53422 R5 2.65673 0.00005 -0.00007 0.00008 0.00001 2.65674 R6 1.84692 0.00002 -0.00001 0.00002 0.00001 1.84693 R7 2.55372 0.00005 -0.00004 0.00006 0.00002 2.55375 R8 2.73984 0.00001 0.00006 0.00000 0.00006 2.73990 R9 2.53613 -0.00002 -0.00004 -0.00002 -0.00006 2.53607 R10 2.45472 0.00001 -0.00006 0.00004 -0.00002 2.45470 R11 2.60326 -0.00003 0.00009 -0.00005 0.00004 2.60330 R12 2.50137 0.00001 -0.00003 0.00002 -0.00001 2.50135 R13 2.50287 -0.00000 0.00004 0.00000 0.00004 2.50291 R14 2.55792 -0.00004 0.00004 -0.00005 -0.00000 2.55792 R15 2.19853 -0.00004 0.00000 -0.00001 -0.00001 2.19852 R16 2.95197 0.00001 -0.00011 0.00001 -0.00010 2.95187 R17 2.92386 0.00001 -0.00003 -0.00000 -0.00003 2.92383 R18 2.90091 0.00002 -0.00004 0.00003 -0.00001 2.90090 R19 2.89346 0.00002 -0.00003 0.00003 -0.00000 2.89345 R20 2.84567 0.00001 -0.00004 0.00004 -0.00001 2.84566 R21 2.06764 -0.00000 0.00001 -0.00000 0.00001 2.06765 R22 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05945 0.00001 0.00002 0.00001 0.00002 2.05947 R24 2.63786 0.00004 -0.00009 0.00008 -0.00001 2.63785 R25 2.64023 -0.00003 0.00004 -0.00006 -0.00001 2.64022 R26 2.06166 -0.00001 0.00001 -0.00001 0.00000 2.06166 R27 2.06543 0.00000 0.00003 -0.00000 0.00002 2.06545 R28 2.06570 -0.00000 0.00002 -0.00001 0.00001 2.06572 R29 2.61798 -0.00002 0.00009 -0.00003 0.00006 2.61804 R30 2.63001 0.00003 -0.00004 0.00004 0.00000 2.63002 R31 2.04864 0.00000 -0.00000 0.00000 -0.00000 2.04864 R32 2.59599 0.00001 -0.00000 0.00002 0.00002 2.59600 R33 2.77821 0.00002 -0.00004 0.00004 -0.00000 2.77820 R34 2.62122 0.00002 -0.00010 0.00003 -0.00007 2.62115 R35 2.04740 0.00000 -0.00001 0.00000 -0.00001 2.04739 R36 2.61981 -0.00003 0.00005 -0.00005 0.00000 2.61981 R37 2.04876 0.00000 -0.00001 0.00000 -0.00001 2.04875 R38 2.04306 0.00001 0.00000 0.00001 0.00001 2.04307 R39 2.04216 0.00000 -0.00002 -0.00000 -0.00003 2.04213 R40 2.65260 -0.00000 0.00003 -0.00000 0.00003 2.65263 R41 2.65164 0.00001 -0.00005 0.00001 -0.00003 2.65160 R42 2.04371 0.00000 -0.00000 0.00001 0.00000 2.04371 R43 2.61731 -0.00003 0.00003 -0.00003 -0.00000 2.61731 R44 2.05009 0.00001 0.00000 0.00001 0.00001 2.05011 R45 2.61890 -0.00001 0.00002 -0.00000 0.00002 2.61893 R46 2.04865 -0.00000 0.00001 -0.00001 0.00000 2.04865 R47 2.65174 0.00002 -0.00006 0.00002 -0.00003 2.65170 R48 2.04983 0.00001 -0.00001 0.00001 -0.00000 2.04983 R49 2.64962 -0.00001 -0.00002 -0.00001 -0.00003 2.64959 R50 2.05009 0.00001 -0.00002 0.00002 -0.00001 2.05008 R51 2.69965 0.00001 0.00003 0.00000 0.00003 2.69968 A1 1.56311 0.00001 -0.00004 0.00005 0.00001 1.56312 A2 1.86970 0.00000 0.00019 -0.00008 0.00011 1.86981 A3 2.09792 0.00001 -0.00008 0.00002 -0.00006 2.09786 A4 1.91025 -0.00001 0.00000 0.00000 0.00001 1.91025 A5 2.27468 -0.00000 0.00008 -0.00003 0.00006 2.27473 A6 1.95681 0.00001 0.00004 -0.00001 0.00004 1.95684 A7 1.79365 0.00000 0.00001 0.00001 0.00002 1.79367 A8 1.79169 0.00005 -0.00006 0.00008 0.00002 1.79171 A9 1.87362 -0.00001 0.00007 -0.00005 0.00002 1.87364 A10 1.90508 0.00000 0.00015 -0.00010 0.00006 1.90514 A11 1.93148 0.00001 -0.00005 0.00000 -0.00005 1.93144 A12 1.91888 0.00001 -0.00006 0.00009 0.00003 1.91891 A13 1.90829 0.00001 -0.00002 0.00006 0.00005 1.90834 A14 1.92580 -0.00002 -0.00010 -0.00000 -0.00010 1.92570 A15 1.94256 -0.00002 -0.00000 -0.00002 -0.00003 1.94253 A16 1.97243 0.00000 0.00009 0.00002 0.00010 1.97253 A17 1.85446 0.00001 0.00002 0.00005 0.00007 1.85454 A18 1.91990 0.00002 0.00000 0.00005 0.00005 1.91995 A19 1.89884 -0.00000 -0.00008 -0.00002 -0.00011 1.89874 A20 1.87186 -0.00001 -0.00003 -0.00008 -0.00011 1.87175 A21 1.94719 0.00003 0.00003 0.00001 0.00004 1.94723 A22 1.89196 -0.00000 -0.00010 0.00003 -0.00007 1.89188 A23 1.87706 -0.00002 0.00007 -0.00005 0.00003 1.87709 A24 1.89619 -0.00001 0.00011 -0.00002 0.00009 1.89628 A25 1.94515 -0.00001 -0.00009 0.00002 -0.00007 1.94508 A26 1.90529 0.00001 -0.00004 0.00002 -0.00002 1.90527 A27 2.14840 -0.00003 0.00007 -0.00008 -0.00000 2.14840 A28 2.10588 0.00002 -0.00004 0.00004 -0.00000 2.10587 A29 2.02889 0.00001 -0.00003 0.00004 0.00001 2.02890 A30 1.92635 -0.00001 0.00006 -0.00003 0.00003 1.92638 A31 1.93101 -0.00000 0.00003 -0.00003 -0.00000 1.93100 A32 1.91965 0.00000 0.00003 0.00001 0.00004 1.91969 A33 1.89938 0.00000 -0.00004 0.00001 -0.00004 1.89935 A34 1.89614 0.00000 -0.00006 0.00004 -0.00003 1.89611 A35 1.89053 -0.00000 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0.00000 -0.00047 0.00033 -0.00014 -3.11880 D61 1.06121 0.00001 -0.00048 0.00037 -0.00011 1.06109 D62 -1.02672 0.00001 -0.00049 0.00037 -0.00012 -1.02684 D63 1.93228 0.00001 0.00109 -0.00017 0.00093 1.93320 D64 -1.24159 0.00001 0.00117 -0.00015 0.00102 -1.24058 D65 -2.16800 -0.00000 0.00115 -0.00015 0.00101 -2.16699 D66 0.94132 -0.00000 0.00123 -0.00013 0.00110 0.94242 D67 -0.10559 -0.00000 0.00104 -0.00019 0.00085 -0.10474 D68 3.00373 -0.00000 0.00111 -0.00018 0.00094 3.00467 D69 -0.00091 0.00000 -0.00004 -0.00001 -0.00005 -0.00096 D70 -3.14139 -0.00000 -0.00003 -0.00008 -0.00011 -3.14150 D71 3.13548 0.00001 -0.00001 0.00009 0.00008 3.13556 D72 -0.00500 0.00000 0.00000 0.00002 0.00002 -0.00498 D73 3.14083 0.00000 0.00004 0.00005 0.00010 3.14093 D74 0.00755 0.00000 0.00002 0.00009 0.00011 0.00766 D75 0.00431 -0.00000 0.00001 -0.00004 -0.00003 0.00428 D76 -3.12898 -0.00000 -0.00001 -0.00000 -0.00001 -3.12899 D77 -3.13836 -0.00001 -0.00000 -0.00006 -0.00006 -3.13842 D78 0.00325 -0.00001 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-0.00002 -0.00001 -0.00002 -3.13998 D97 3.14092 -0.00000 0.00001 -0.00005 -0.00003 3.14089 D98 -0.00225 0.00000 0.00001 -0.00001 0.00000 -0.00225 D99 -0.00215 -0.00000 -0.00000 -0.00001 -0.00002 -0.00217 D100 3.13786 0.00000 -0.00001 0.00002 0.00002 3.13788 D101 -3.13751 0.00000 -0.00044 0.00001 -0.00043 -3.13793 D102 0.01006 -0.00000 -0.00103 -0.00000 -0.00103 0.00903 D103 0.00368 -0.00000 -0.00047 -0.00002 -0.00049 0.00319 D104 -3.13193 -0.00000 -0.00106 -0.00004 -0.00109 -3.13303 D105 3.13831 -0.00000 0.00035 -0.00001 0.00033 3.13864 D106 -0.00145 -0.00000 0.00028 -0.00003 0.00025 -0.00120 D107 -0.00289 0.00000 0.00037 0.00002 0.00039 -0.00250 D108 3.14053 0.00000 0.00030 0.00001 0.00031 3.14084 D109 -0.00197 0.00000 0.00025 0.00001 0.00025 -0.00171 D110 -3.14066 -0.00000 -0.00005 -0.00001 -0.00006 -3.14071 D111 3.13375 0.00000 0.00082 0.00002 0.00085 3.13460 D112 -0.00494 0.00000 0.00053 0.00001 0.00054 -0.00440 D113 0.00039 -0.00000 -0.00005 -0.00001 -0.00006 0.00033 D114 -3.14007 -0.00000 -0.00014 -0.00001 -0.00015 -3.14022 D115 3.14013 -0.00000 0.00002 0.00000 0.00002 3.14015 D116 -0.00033 0.00000 -0.00007 0.00000 -0.00007 -0.00040 D117 -0.00060 -0.00000 0.00008 0.00000 0.00009 -0.00051 D118 -3.14111 -0.00000 -0.00005 -0.00002 -0.00007 -3.14118 D119 3.13810 0.00000 0.00038 0.00002 0.00040 3.13850 D120 -0.00241 -0.00000 0.00024 -0.00000 0.00024 -0.00217 D121 0.00138 0.00000 -0.00018 -0.00000 -0.00018 0.00120 D122 -3.14130 0.00000 -0.00004 0.00002 -0.00002 -3.14132 D123 -3.14134 -0.00000 -0.00009 -0.00000 -0.00009 -3.14143 D124 -0.00083 0.00000 0.00005 0.00002 0.00007 -0.00077 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.028979 0.000006 NO RMS Displacement 0.004406 0.000004 NO Predicted change in Energy=-1.482304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751802 -1.713512 2.570009 2 9 0 -3.570064 -1.133380 1.737025 3 9 0 -7.010632 -1.116796 -1.433875 4 8 0 -0.872303 0.278507 -1.261728 5 7 0 -2.125484 2.043161 0.716827 6 7 0 1.548554 -1.019533 0.235514 7 7 0 -1.815763 2.738166 -0.399991 8 7 0 -3.473883 3.768613 0.727269 9 7 0 8.651130 0.952054 -1.668260 10 6 0 -1.560532 -0.213777 -0.139006 11 6 0 -0.888096 -1.564826 0.264153 12 6 0 -1.435915 0.804181 1.019500 13 6 0 -3.037803 -0.461484 -0.474875 14 6 0 -0.807743 -2.523353 -0.927144 15 6 0 0.477250 -1.384326 0.873139 16 6 0 -3.969273 -0.904833 0.465502 17 6 0 -3.518548 -0.253228 -1.770067 18 6 0 2.651323 -0.970436 1.059702 19 6 0 -5.304766 -1.132294 0.175546 20 6 0 -4.850341 -0.467698 -2.112537 21 6 0 -3.114752 2.669287 1.372842 22 6 0 2.404457 -1.315828 2.366200 23 6 0 -5.722524 -0.904195 -1.127285 24 6 0 3.946760 -0.565670 0.494565 25 6 0 -2.654723 3.760784 -0.350288 26 6 0 5.123332 -0.577198 1.260041 27 6 0 4.018292 -0.154734 -0.845171 28 6 0 6.333352 -0.187930 0.709952 29 6 0 5.223267 0.236260 -1.407145 30 6 0 6.390646 0.222585 -0.630655 31 6 0 7.636486 0.624529 -1.202710 32 1 0 -1.529277 -2.009156 1.031373 33 1 0 -0.377554 1.027782 1.175948 34 1 0 -1.858679 0.410046 1.943429 35 1 0 -0.154577 -2.115079 -1.699760 36 1 0 -1.799496 -2.689606 -1.355417 37 1 0 -0.406787 -3.487736 -0.604451 38 1 0 -1.068084 1.234068 -1.323269 39 1 0 -2.814301 0.079771 -2.523994 40 1 0 -5.990094 -1.474841 0.941583 41 1 0 -5.209828 -0.302604 -3.121939 42 1 0 -3.529517 2.299125 2.300107 43 1 0 3.087707 -1.355137 3.202519 44 1 0 -2.666574 4.522688 -1.117735 45 1 0 5.101418 -0.897419 2.296343 46 1 0 3.110850 -0.145797 -1.438248 47 1 0 7.236249 -0.201724 1.310961 48 1 0 5.266636 0.553341 -2.443720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.439475 0.000000 3 F 8.754573 4.678931 0.000000 4 O 4.613899 4.273624 6.297269 0.000000 5 N 5.081894 3.635661 6.202864 2.932430 0.000000 6 N 2.562476 5.335517 8.721008 3.128448 4.807318 7 N 5.935548 4.757445 6.551055 2.771756 1.351385 8 N 7.162807 5.005836 6.406744 4.785935 2.189857 9 N 9.352408 12.857005 15.799553 9.555872 11.091192 10 C 3.864564 2.898858 5.674127 1.405884 2.478989 11 C 2.833433 3.090057 6.369418 2.392998 3.841043 12 C 3.678174 2.970451 6.386445 2.407902 1.449892 13 C 5.019960 2.372183 4.139141 2.419941 2.919885 14 C 3.913835 4.081695 6.380518 2.822504 5.029128 15 C 1.750174 4.146085 7.839788 3.023899 4.306544 16 C 5.231775 1.352174 3.591995 3.738294 3.486172 17 C 6.261356 3.616216 3.612953 2.746591 3.660420 18 C 2.537985 6.260269 9.979615 4.400549 5.658375 19 C 6.538600 2.333969 2.345305 4.868557 4.525962 20 C 7.406909 4.111128 2.355583 4.135878 4.662034 21 C 5.965935 3.847105 6.114734 4.205397 1.342029 22 C 1.712004 6.010329 10.155004 5.142073 5.875679 23 C 7.499459 3.590249 1.341051 4.994147 5.002635 24 C 3.979041 7.639938 11.139438 5.198131 6.612681 25 C 7.078169 5.398849 6.628642 4.016715 2.090229 26 C 4.702924 8.724218 12.441119 6.560425 7.727010 27 C 4.976264 8.075187 11.086447 4.927386 6.709439 28 C 6.077904 10.001321 13.546982 7.485088 8.748127 29 C 6.293914 9.438452 12.308524 6.097450 7.860043 30 C 6.766777 10.327647 13.491974 7.290528 8.812188 31 C 8.191381 11.718322 14.752076 8.516026 10.049537 32 H 2.767333 2.330180 6.076101 3.305045 4.108001 33 H 3.276209 3.895838 7.443663 2.597778 2.072932 34 H 3.422969 2.313786 6.346657 3.356079 2.059806 35 H 4.383344 4.943762 6.933452 2.536978 5.197627 36 H 4.782347 3.888438 5.443880 3.110973 5.176827 37 H 3.816725 4.586047 7.065414 3.851403 5.940582 38 H 5.211318 4.607615 6.391610 0.977351 2.436128 39 H 6.471617 4.494352 4.497702 2.324687 3.851271 40 H 6.939878 2.570189 2.610076 5.841284 5.230877 41 H 8.362414 5.195051 2.599108 4.755229 5.454532 42 H 5.873993 3.478620 6.142419 4.881634 2.131573 43 H 2.446416 6.820759 11.114379 6.187081 6.701078 44 H 8.010926 6.399770 7.125627 4.610121 3.131525 45 H 4.433966 8.692704 12.675347 7.051809 7.960527 46 H 4.908051 7.462727 10.167953 4.009576 6.070838 47 H 6.776337 10.854764 14.537713 8.520443 9.645441 48 H 7.117572 9.920228 12.431430 6.257732 8.176310 6 7 8 9 10 6 N 0.000000 7 N 5.083581 0.000000 8 N 6.956510 2.254306 0.000000 9 N 7.613021 10.693668 12.676257 0.000000 10 C 3.233562 2.974429 4.502307 10.391142 0.000000 11 C 2.497083 4.451673 5.945279 10.053145 1.562063 12 C 3.584358 2.428896 3.609233 10.440038 1.547224 13 C 4.674478 3.425894 4.419167 11.834416 1.535088 14 C 3.027439 5.383082 7.030947 10.104355 2.553819 15 C 1.298973 4.886073 6.495037 8.872975 2.558746 16 C 5.523809 4.319506 4.706914 12.933505 2.577794 17 C 5.503190 3.704730 4.734331 12.229641 2.548675 18 C 1.377605 5.986592 7.751596 6.865524 4.444002 19 C 6.854510 5.242599 5.260743 14.230641 3.868062 20 C 6.838400 4.734875 5.282562 13.583180 3.844755 21 C 6.053703 2.198875 1.324483 12.273270 3.607401 22 C 2.315207 6.472784 7.943079 7.774386 4.817854 23 C 7.398588 5.390597 5.507349 14.503111 4.333076 24 C 2.454484 6.702406 8.596866 5.395590 5.554774 25 C 6.392350 1.323659 1.353593 11.723836 4.127836 26 C 3.744910 7.867552 9.647902 4.833106 6.838380 27 C 2.831142 6.527117 8.602204 4.833801 5.623650 28 C 4.879647 8.729381 10.575273 3.511060 7.939447 29 C 4.216499 7.538026 9.626715 3.511522 6.915970 30 C 5.073358 8.586414 10.570108 2.592014 7.978306 31 C 6.467948 9.718891 11.706852 1.163405 9.296202 32 H 3.329533 4.966683 6.103817 10.940634 2.143396 33 H 2.964086 2.734491 4.159414 9.466381 2.161021 34 H 4.070615 3.303574 3.920191 11.126282 2.194215 35 H 2.801100 5.291780 7.178168 9.324632 2.833305 36 H 4.065666 5.511244 6.989259 11.071365 2.768842 37 H 3.258976 6.386617 7.989691 10.143435 3.502367 38 H 3.788841 1.916710 4.051727 9.729423 1.934229 39 H 5.278054 3.546199 4.961180 11.530363 2.710402 40 H 7.585318 6.080649 5.819885 15.068727 4.730642 41 H 7.580383 5.308010 5.865554 13.993338 4.714143 42 H 6.408029 3.228039 2.153209 12.881408 4.017567 43 H 3.359277 7.333296 8.685283 7.745921 5.837347 44 H 7.093293 2.103225 2.150446 11.880359 4.961385 45 H 4.109108 8.266504 9.887853 5.633745 7.126000 46 H 2.450646 5.802305 7.960576 5.652688 4.849172 47 H 5.845962 9.670017 11.437272 3.494116 8.915487 48 H 4.845242 7.688346 9.838181 3.495012 7.246407 11 12 13 14 15 11 C 0.000000 12 C 2.546144 0.000000 13 C 2.526810 2.530042 0.000000 14 C 1.531150 3.905958 3.070670 0.000000 15 C 1.505860 2.910531 3.876129 2.487893 0.000000 16 C 3.157497 3.105728 1.395888 3.815015 4.490841 17 C 3.574579 3.638290 1.397143 3.634892 4.922634 18 C 3.676096 4.456052 5.914399 4.280683 2.220969 19 C 4.438683 4.407970 2.451970 4.834685 5.829397 20 C 4.748866 4.804751 2.442799 4.687586 6.175572 21 C 4.910692 2.534159 3.636167 6.129905 5.439114 22 C 3.914270 4.588736 6.198371 4.756308 2.438863 23 C 5.073877 5.089426 2.798099 5.178494 6.532184 24 C 4.942392 5.579000 7.052290 5.334705 3.584832 25 C 5.644522 3.478982 4.241441 6.575293 6.146397 26 C 6.172881 6.707443 8.344306 6.614299 4.731514 27 C 5.224137 5.843364 7.072461 5.376588 4.123526 28 C 7.365045 7.838471 9.449720 7.689573 5.979292 29 C 6.586797 7.110263 8.342736 6.649733 5.509144 30 C 7.548218 8.019746 9.454516 7.710051 6.309660 31 C 8.922638 9.342321 10.754051 9.016103 7.720059 32 H 1.094152 2.814911 2.634335 2.149604 2.107511 33 H 2.795288 1.092979 3.466995 4.149532 2.576946 34 H 2.768053 1.089824 2.828090 4.236683 3.133984 35 H 2.167438 4.190261 3.542275 1.090985 2.748275 36 H 2.172277 4.240161 2.696903 1.092991 3.442933 37 H 2.164189 4.702858 4.012136 1.093130 2.718295 38 H 3.222749 2.410118 2.733946 3.787203 3.750768 39 H 3.766793 3.870538 2.131149 3.654102 4.951606 40 H 5.147562 5.093188 3.427721 5.607877 6.468340 41 H 5.633489 5.711297 3.427810 5.396962 7.033749 42 H 5.104148 2.873670 3.945031 6.409329 5.626565 43 H 4.948229 5.467302 7.200258 5.795980 3.498764 44 H 6.490795 4.462016 5.039152 7.289600 6.981406 45 H 6.359992 6.874772 8.609100 6.924790 4.862665 46 H 4.572022 5.255098 6.231668 4.611873 3.716492 47 H 8.304145 8.735172 10.431339 8.666307 6.875631 48 H 7.049818 7.548576 8.594762 6.975968 6.139571 16 17 18 19 20 16 C 0.000000 17 C 2.371816 0.000000 18 C 6.647531 6.825634 0.000000 19 C 1.385407 2.783657 8.006702 0.000000 20 C 2.759285 1.391746 8.160319 2.425596 0.000000 21 C 3.785210 4.310687 6.825925 4.547713 5.000081 22 C 6.663784 7.302042 1.373745 8.016531 8.567993 23 C 2.368725 2.386302 8.654976 1.387055 1.386346 24 C 7.923349 7.807496 1.470161 9.274350 9.175814 25 C 4.915439 4.344452 7.247527 5.589404 5.079992 26 C 9.133132 9.163438 2.511095 10.499023 10.529027 27 C 8.129066 7.594017 2.482442 9.429576 8.964196 28 C 10.330431 10.159463 3.780474 11.688593 11.537751 29 C 9.450486 8.763026 3.762492 10.733933 10.122781 30 C 10.478576 9.985828 4.273540 11.801200 11.359236 31 C 11.824362 11.203889 5.702129 13.132480 12.567482 32 H 2.737393 3.858567 4.307802 3.969337 4.825943 33 H 4.140071 4.492865 3.630493 5.472125 5.749471 34 H 2.892712 4.121304 4.798627 4.168901 5.115792 35 H 4.550271 3.845482 4.098526 5.568401 4.993440 36 H 3.347998 3.010483 5.347722 4.129890 3.849385 37 H 4.528520 4.637214 4.296305 5.490601 5.580334 38 H 4.023866 2.901112 4.936839 5.078936 4.221897 39 H 3.352684 1.084092 6.619581 3.867691 2.148133 40 H 2.152970 3.867031 8.656932 1.083432 3.411895 41 H 3.843356 2.165739 8.929155 3.401589 1.084149 42 H 3.718133 4.804263 7.101508 4.409071 5.373203 43 H 7.582546 8.341668 2.220381 8.924451 9.594268 44 H 5.801866 4.894974 7.949570 6.372711 5.537365 45 H 9.253619 9.552721 2.745465 10.622693 10.893135 46 H 7.370790 6.638566 2.670384 8.625550 7.996177 47 H 11.259347 11.187539 4.655706 12.626645 12.564900 48 H 9.792439 8.847814 4.629873 11.020729 10.173761 21 22 23 24 25 21 C 0.000000 22 C 6.879649 0.000000 23 C 5.081426 8.855603 0.000000 24 C 7.816730 2.538593 9.810202 0.000000 25 C 2.090973 7.664633 5.637123 7.937983 0.000000 26 C 8.855417 3.026787 11.110303 1.403712 9.050380 27 C 7.985925 3.776971 9.773678 1.403167 7.752763 28 C 9.892916 4.410389 12.216081 2.425882 9.874308 29 C 9.119786 4.959112 11.008601 2.426739 8.694938 30 C 10.017631 5.218961 12.175597 2.803577 9.716798 31 C 11.242936 6.623914 13.446407 4.232186 10.792206 32 H 4.951581 4.211501 4.843972 5.688480 6.038859 33 H 3.197743 3.827374 6.132384 4.658655 3.870943 34 H 2.647160 4.618626 5.107427 6.062537 4.137906 35 H 6.410435 4.870266 5.726780 4.902724 6.526682 36 H 6.155569 5.780218 4.316236 6.399452 6.584013 37 H 7.010827 4.630880 5.933389 5.357208 7.593343 38 H 3.676645 5.672098 5.125855 5.629587 3.138218 39 H 4.688410 7.286778 3.372943 7.432378 4.277887 40 H 5.062350 8.516062 2.162741 9.988368 6.340773 41 H 5.781396 9.440532 2.145556 9.848422 5.542719 42 H 1.081144 6.948690 5.178567 8.207421 3.150604 43 H 7.616705 1.080650 9.827041 2.948601 8.471753 44 H 3.136707 8.481829 6.228160 8.498652 1.081486 45 H 9.004426 2.730117 11.352489 2.165571 9.426624 46 H 7.388169 4.042498 8.871323 2.147278 7.048891 47 H 10.741962 5.069612 13.204859 3.408767 10.783902 48 H 9.449393 5.900949 11.163290 3.409953 8.798754 26 27 28 29 30 26 C 0.000000 27 C 2.414851 0.000000 28 C 1.385019 2.789088 0.000000 29 C 2.790265 1.385876 2.427823 0.000000 30 C 2.412565 2.411731 1.403222 1.402105 0.000000 31 C 3.718230 3.718388 2.452860 2.452789 1.428609 32 H 6.808818 6.142949 8.077198 7.522307 8.394533 33 H 5.730861 4.980635 6.836034 6.218365 7.051289 34 H 7.084500 6.529477 8.305927 7.836485 8.643634 35 H 6.243543 4.688935 7.184278 5.876702 7.031899 36 H 7.696000 6.366520 8.755989 7.608058 8.722646 37 H 6.521486 5.545104 7.618783 6.797791 7.744176 38 H 6.948943 5.294202 7.806237 6.370538 7.558800 39 H 8.817967 7.039728 9.706165 8.116301 9.398733 40 H 11.154166 10.251975 12.392624 11.583776 12.595075 41 H 11.227259 9.505985 12.163123 10.586801 11.876587 42 H 9.177513 8.537191 10.295155 9.726785 10.550403 43 H 2.919277 4.323281 4.255524 5.323736 5.300173 44 H 9.609645 8.163333 10.321291 8.983697 10.037996 45 H 1.084871 3.404975 2.130182 3.875036 3.388781 46 H 3.393664 1.084099 3.873120 2.146914 3.397789 47 H 2.146623 3.873804 1.084723 3.410575 2.159850 48 H 3.875113 2.148276 3.410721 1.084855 2.158705 31 32 33 34 35 31 C 0.000000 32 H 9.794827 0.000000 33 H 8.369317 3.251209 0.000000 34 H 10.005117 2.606317 1.778864 0.000000 35 H 8.273644 3.059429 4.265793 4.749005 0.000000 36 H 10.002228 2.496556 4.716852 4.527000 1.776066 37 H 9.053335 2.474288 4.853924 4.877744 1.774119 38 H 8.726719 4.034295 2.601052 3.460545 3.491852 39 H 10.548058 4.319205 4.530566 4.580410 3.545542 40 H 13.953102 4.493600 6.149688 4.650278 6.437380 41 H 13.021936 5.805925 6.602472 6.115229 5.555468 42 H 11.821744 4.916496 3.579793 2.547064 6.846485 43 H 6.634494 5.143750 4.668332 5.400733 5.926404 44 H 11.016167 6.969727 4.766022 5.190110 7.121014 45 H 4.581078 6.841215 5.914458 7.090625 6.713942 46 H 4.596767 5.576909 4.514451 6.036632 3.822235 47 H 2.676084 8.954296 7.713618 9.137395 8.206685 48 H 2.676073 8.051528 6.721902 8.368855 6.087980 36 37 38 39 40 36 H 0.000000 37 H 1.772174 0.000000 38 H 3.991392 4.821768 0.000000 39 H 3.172515 4.712524 2.413175 0.000000 40 H 4.930819 6.133131 6.057552 4.951031 0.000000 41 H 4.522029 6.289040 4.769761 2.498459 4.300601 42 H 6.422092 7.188578 4.507977 5.358079 4.705619 43 H 6.814715 5.590392 6.667634 8.347791 9.355888 44 H 7.268115 8.338884 3.662299 4.662499 7.159395 45 H 8.010611 6.742749 7.463752 9.319290 11.188853 46 H 5.530761 4.923164 4.402356 6.028030 9.500376 47 H 9.743911 8.537135 8.829644 10.761026 13.292608 48 H 7.850562 7.204231 6.468963 8.095200 11.928444 41 42 43 44 45 41 H 0.000000 42 H 6.244279 0.000000 43 H 10.485976 7.612859 0.000000 44 H 5.811060 4.167799 9.291134 0.000000 45 H 11.663335 9.203855 2.255148 10.068525 0.000000 46 H 8.490765 8.002963 4.795807 7.434791 4.298194 47 H 13.212328 11.096592 4.703058 11.237639 2.452035 48 H 10.533229 10.145145 6.345868 8.969380 4.959860 46 47 48 46 H 0.000000 47 H 4.957841 0.000000 48 H 2.479351 4.306638 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738022 0.0624253 0.0595008 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5528615907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000036 -0.000247 0.000074 Rot= 1.000000 -0.000175 -0.000017 0.000017 Ang= -0.02 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2418 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 590. Error on total polarization charges = 0.01043 SCF Done: E(RAPF) = -1794.20935386 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000042228 0.000004551 -0.000069609 2 9 -0.000002561 0.000006332 -0.000009450 3 9 0.000013038 0.000002466 0.000012043 4 8 0.000056527 -0.000000400 -0.000017102 5 7 0.000032626 -0.000011249 0.000060710 6 7 0.000037351 0.000005633 0.000005797 7 7 0.000015870 0.000009763 -0.000029325 8 7 0.000051366 -0.000041369 -0.000012248 9 7 -0.000022242 -0.000003727 0.000002843 10 6 -0.000021668 -0.000011251 0.000039615 11 6 -0.000003167 -0.000012005 -0.000015694 12 6 -0.000010718 0.000017186 -0.000006034 13 6 -0.000012125 0.000015434 -0.000091638 14 6 0.000001517 -0.000028182 -0.000037163 15 6 -0.000003577 -0.000012981 0.000093584 16 6 -0.000051272 -0.000026004 0.000060289 17 6 0.000014718 0.000004940 0.000020764 18 6 -0.000072512 -0.000013606 -0.000025275 19 6 0.000054929 0.000004868 0.000038541 20 6 -0.000038685 -0.000012746 0.000020630 21 6 -0.000045823 -0.000012305 -0.000007084 22 6 0.000053030 0.000004815 0.000027867 23 6 -0.000004064 0.000017972 -0.000068860 24 6 0.000040404 0.000000848 0.000013136 25 6 -0.000049394 0.000035534 0.000032028 26 6 0.000027811 0.000008547 -0.000006287 27 6 -0.000005259 0.000017060 -0.000061610 28 6 -0.000038916 -0.000020696 0.000034533 29 6 -0.000005900 -0.000009378 0.000032758 30 6 0.000004347 0.000012621 -0.000042317 31 6 0.000017234 0.000006460 0.000004331 32 1 0.000016911 -0.000001501 0.000001586 33 1 0.000003196 -0.000008483 -0.000007435 34 1 -0.000004263 0.000004087 0.000002193 35 1 -0.000001905 0.000008444 0.000006079 36 1 0.000004194 0.000007556 0.000000652 37 1 -0.000008668 0.000005187 -0.000002631 38 1 -0.000020727 0.000014776 -0.000006465 39 1 0.000008994 0.000003044 0.000009143 40 1 -0.000008507 -0.000004472 -0.000002990 41 1 -0.000005189 0.000004832 -0.000002562 42 1 0.000002134 0.000012557 0.000012505 43 1 0.000010966 -0.000007340 -0.000008079 44 1 0.000005274 -0.000000807 0.000001991 45 1 -0.000004274 -0.000003246 0.000002879 46 1 0.000006225 0.000000966 0.000005358 47 1 0.000008613 -0.000001004 0.000001617 48 1 -0.000003635 0.000006276 -0.000013611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093584 RMS 0.000026135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055261 RMS 0.000012440 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= -1.78D-07 DEPred=-1.48D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.74D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00030 0.00243 0.00349 0.00418 0.00736 Eigenvalues --- 0.00767 0.00979 0.01284 0.01493 0.01521 Eigenvalues --- 0.01766 0.01790 0.01969 0.02005 0.02049 Eigenvalues --- 0.02063 0.02125 0.02132 0.02160 0.02169 Eigenvalues --- 0.02172 0.02179 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02279 Eigenvalues --- 0.02407 0.02495 0.02509 0.02907 0.03396 Eigenvalues --- 0.03852 0.04798 0.04833 0.04991 0.05358 Eigenvalues --- 0.05601 0.05608 0.05678 0.05811 0.05985 Eigenvalues --- 0.06702 0.07831 0.08625 0.09381 0.12948 Eigenvalues --- 0.14886 0.15963 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16006 Eigenvalues --- 0.16044 0.16096 0.16128 0.16626 0.17030 Eigenvalues --- 0.17526 0.18899 0.19137 0.22014 0.22259 Eigenvalues --- 0.22623 0.23114 0.23620 0.23749 0.24037 Eigenvalues --- 0.24301 0.24695 0.24861 0.25000 0.25017 Eigenvalues --- 0.25054 0.25391 0.25522 0.25853 0.26606 Eigenvalues --- 0.26808 0.27783 0.28511 0.29232 0.31263 Eigenvalues --- 0.31490 0.32141 0.33580 0.33846 0.34441 Eigenvalues --- 0.34484 0.34517 0.34646 0.34813 0.35069 Eigenvalues --- 0.35387 0.35400 0.35443 0.35484 0.35499 Eigenvalues --- 0.35544 0.35610 0.35862 0.35945 0.36260 Eigenvalues --- 0.36716 0.40303 0.41340 0.41592 0.42321 Eigenvalues --- 0.42740 0.42920 0.44719 0.45388 0.46296 Eigenvalues --- 0.46555 0.46672 0.47417 0.47511 0.47541 Eigenvalues --- 0.48055 0.48328 0.49208 0.51797 0.52674 Eigenvalues --- 0.52879 0.54965 0.56344 0.60411 0.62494 Eigenvalues --- 0.63814 0.71250 1.26331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.40846692D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 2.07639 -1.07639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00496263 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00001941 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 3.30735 -0.00006 -0.00004 -0.00011 -0.00016 3.30719 R2 3.23522 0.00004 -0.00007 0.00007 -0.00001 3.23521 R3 2.55524 -0.00001 -0.00001 -0.00002 -0.00003 2.55521 R4 2.53422 -0.00002 0.00009 -0.00002 0.00006 2.53428 R5 2.65674 0.00004 0.00001 0.00006 0.00007 2.65680 R6 1.84693 0.00002 0.00001 0.00001 0.00002 1.84695 R7 2.55375 0.00004 0.00003 0.00003 0.00006 2.55380 R8 2.73990 -0.00001 0.00006 -0.00002 0.00004 2.73993 R9 2.53607 0.00001 -0.00007 0.00002 -0.00005 2.53602 R10 2.45470 0.00002 -0.00002 0.00003 0.00000 2.45471 R11 2.60330 -0.00003 0.00004 -0.00005 -0.00001 2.60329 R12 2.50135 0.00002 -0.00002 0.00002 0.00000 2.50136 R13 2.50291 -0.00002 0.00004 -0.00003 0.00002 2.50293 R14 2.55792 -0.00004 -0.00000 -0.00004 -0.00004 2.55788 R15 2.19852 -0.00002 -0.00001 -0.00001 -0.00002 2.19850 R16 2.95187 0.00002 -0.00011 0.00004 -0.00007 2.95180 R17 2.92383 0.00002 -0.00003 0.00003 -0.00000 2.92383 R18 2.90090 0.00003 -0.00001 0.00004 0.00002 2.90092 R19 2.89345 0.00002 -0.00000 0.00003 0.00003 2.89348 R20 2.84566 0.00002 -0.00001 0.00003 0.00002 2.84569 R21 2.06765 -0.00001 0.00001 -0.00000 0.00001 2.06766 R22 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R23 2.05947 0.00000 0.00002 -0.00000 0.00002 2.05949 R24 2.63785 0.00005 -0.00001 0.00006 0.00004 2.63789 R25 2.64022 -0.00002 -0.00001 -0.00003 -0.00005 2.64017 R26 2.06166 -0.00000 0.00000 -0.00001 -0.00001 2.06165 R27 2.06545 -0.00001 0.00003 -0.00001 0.00001 2.06547 R28 2.06572 -0.00001 0.00001 -0.00001 0.00000 2.06572 R29 2.61804 -0.00004 0.00006 -0.00005 0.00001 2.61805 R30 2.63002 0.00002 0.00000 0.00003 0.00004 2.63005 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59600 0.00001 0.00002 0.00001 0.00003 2.59603 R33 2.77820 0.00003 -0.00000 0.00004 0.00004 2.77824 R34 2.62115 0.00004 -0.00007 0.00006 -0.00001 2.62114 R35 2.04739 0.00000 -0.00001 0.00001 -0.00000 2.04739 R36 2.61981 -0.00003 0.00000 -0.00004 -0.00004 2.61978 R37 2.04875 0.00000 -0.00001 0.00001 -0.00001 2.04874 R38 2.04307 0.00000 0.00001 0.00000 0.00001 2.04308 R39 2.04213 0.00000 -0.00003 0.00000 -0.00002 2.04211 R40 2.65263 -0.00000 0.00003 -0.00001 0.00002 2.65265 R41 2.65160 0.00004 -0.00004 0.00004 0.00000 2.65160 R42 2.04371 0.00000 0.00001 0.00000 0.00001 2.04372 R43 2.61731 -0.00003 -0.00000 -0.00003 -0.00003 2.61727 R44 2.05011 0.00001 0.00002 0.00000 0.00002 2.05013 R45 2.61893 -0.00002 0.00002 -0.00002 0.00001 2.61894 R46 2.04865 -0.00001 0.00000 -0.00001 -0.00001 2.04864 R47 2.65170 0.00003 -0.00004 0.00004 0.00000 2.65171 R48 2.04983 0.00001 -0.00000 0.00001 0.00001 2.04984 R49 2.64959 -0.00000 -0.00003 -0.00000 -0.00003 2.64956 R50 2.05008 0.00001 -0.00001 0.00002 0.00001 2.05009 R51 2.69968 -0.00001 0.00003 -0.00001 0.00002 2.69970 A1 1.56312 0.00001 0.00001 0.00003 0.00004 1.56315 A2 1.86981 -0.00001 0.00012 -0.00008 0.00004 1.86985 A3 2.09786 0.00001 -0.00007 0.00004 -0.00003 2.09783 A4 1.91025 -0.00001 0.00001 -0.00000 0.00000 1.91026 A5 2.27473 -0.00001 0.00006 -0.00004 0.00002 2.27475 A6 1.95684 0.00000 0.00004 -0.00001 0.00003 1.95688 A7 1.79367 -0.00001 0.00002 -0.00001 0.00001 1.79368 A8 1.79171 0.00004 0.00002 0.00004 0.00006 1.79177 A9 1.87364 -0.00001 0.00002 -0.00003 -0.00002 1.87362 A10 1.90514 0.00000 0.00006 -0.00004 0.00002 1.90516 A11 1.93144 0.00001 -0.00005 0.00004 -0.00001 1.93143 A12 1.91891 0.00000 0.00003 -0.00000 0.00003 1.91894 A13 1.90834 0.00001 0.00005 -0.00000 0.00005 1.90839 A14 1.92570 -0.00001 -0.00011 0.00004 -0.00007 1.92563 A15 1.94253 -0.00001 -0.00003 0.00001 -0.00002 1.94251 A16 1.97253 -0.00000 0.00011 -0.00003 0.00008 1.97261 A17 1.85454 0.00001 0.00008 -0.00001 0.00007 1.85461 A18 1.91995 0.00001 0.00006 0.00002 0.00008 1.92003 A19 1.89874 0.00000 -0.00011 0.00004 -0.00007 1.89866 A20 1.87175 -0.00001 -0.00012 -0.00003 -0.00015 1.87160 A21 1.94723 0.00002 0.00005 0.00004 0.00009 1.94731 A22 1.89188 0.00000 -0.00008 0.00005 -0.00002 1.89186 A23 1.87709 -0.00002 0.00003 -0.00006 -0.00004 1.87705 A24 1.89628 -0.00001 0.00010 -0.00006 0.00003 1.89631 A25 1.94508 -0.00000 -0.00007 0.00002 -0.00006 1.94502 A26 1.90527 0.00001 -0.00002 0.00002 -0.00001 1.90526 A27 2.14840 -0.00003 -0.00000 -0.00007 -0.00008 2.14832 A28 2.10587 0.00002 -0.00000 0.00004 0.00004 2.10591 A29 2.02890 0.00001 0.00001 0.00003 0.00004 2.02894 A30 1.92638 -0.00001 0.00003 -0.00004 -0.00001 1.92638 A31 1.93100 -0.00000 -0.00000 -0.00002 -0.00002 1.93098 A32 1.91969 -0.00000 0.00005 -0.00001 0.00004 1.91973 A33 1.89935 0.00001 -0.00004 0.00002 -0.00002 1.89933 A34 1.89611 0.00001 -0.00003 0.00004 0.00001 1.89612 A35 1.89051 0.00000 -0.00001 0.00001 -0.00000 1.89051 A36 1.98162 0.00000 -0.00001 0.00001 -0.00000 1.98161 A37 2.10805 0.00002 -0.00019 0.00007 -0.00012 2.10794 A38 2.19312 -0.00002 0.00020 -0.00008 0.00012 2.19324 A39 2.08308 0.00001 0.00002 -0.00000 0.00002 2.08310 A40 2.04166 0.00001 -0.00002 0.00004 0.00002 2.04168 A41 2.15844 -0.00002 -0.00000 -0.00004 -0.00004 2.15840 A42 2.13461 -0.00000 -0.00001 -0.00000 -0.00001 2.13460 A43 2.05664 -0.00001 0.00003 -0.00003 -0.00001 2.05663 A44 2.09190 0.00001 -0.00002 0.00004 0.00002 2.09192 A45 2.00003 0.00001 -0.00009 0.00004 -0.00005 1.99998 A46 2.07738 0.00001 -0.00005 0.00002 -0.00003 2.07735 A47 2.20577 -0.00002 0.00014 -0.00005 0.00008 2.20585 A48 2.04870 0.00000 -0.00002 0.00002 -0.00001 2.04869 A49 2.11028 0.00001 -0.00008 0.00004 -0.00003 2.11025 A50 2.12421 -0.00001 0.00010 -0.00006 0.00004 2.12425 A51 2.06651 -0.00000 -0.00001 -0.00001 -0.00002 2.06650 A52 2.12109 0.00001 -0.00002 0.00001 -0.00001 2.12109 A53 2.09558 -0.00000 0.00003 -0.00000 0.00003 2.09560 A54 1.92715 -0.00001 -0.00002 -0.00002 -0.00003 1.92711 A55 2.14398 0.00002 0.00003 0.00005 0.00008 2.14405 A56 2.21204 -0.00001 -0.00002 -0.00003 -0.00005 2.21200 A57 1.92314 -0.00003 0.00005 -0.00007 -0.00001 1.92312 A58 2.10570 0.00002 -0.00015 0.00006 -0.00009 2.10561 A59 2.25434 0.00000 0.00010 0.00001 0.00011 2.25445 A60 2.06913 -0.00001 0.00001 -0.00004 -0.00003 2.06910 A61 2.08487 0.00001 -0.00004 0.00003 -0.00001 2.08486 A62 2.12919 0.00001 0.00003 0.00001 0.00004 2.12923 A63 2.12549 -0.00002 0.00015 -0.00005 0.00011 2.12560 A64 2.08585 0.00001 -0.00004 0.00001 -0.00002 2.08582 A65 2.07185 0.00001 -0.00011 0.00003 -0.00008 2.07176 A66 2.00196 -0.00001 -0.00004 -0.00001 -0.00004 2.00192 A67 2.12301 -0.00000 0.00006 -0.00003 0.00002 2.12303 A68 2.15820 0.00001 -0.00002 0.00004 0.00002 2.15822 A69 2.10992 -0.00000 0.00003 -0.00001 0.00003 2.10995 A70 2.10180 -0.00000 0.00017 -0.00003 0.00014 2.10195 A71 2.07145 0.00001 -0.00020 0.00004 -0.00017 2.07128 A72 2.11078 -0.00002 0.00008 -0.00004 0.00004 2.11082 A73 2.07382 0.00001 -0.00001 0.00001 -0.00000 2.07382 A74 2.09858 0.00001 -0.00007 0.00003 -0.00004 2.09854 A75 2.09133 0.00000 0.00006 -0.00001 0.00006 2.09139 A76 2.09852 0.00000 -0.00006 0.00002 -0.00005 2.09848 A77 2.09333 -0.00000 0.00000 -0.00001 -0.00001 2.09332 A78 2.09046 0.00000 0.00002 0.00001 0.00003 2.09050 A79 2.09980 -0.00001 -0.00003 -0.00002 -0.00005 2.09975 A80 2.09292 0.00000 0.00001 0.00000 0.00002 2.09294 A81 2.09203 0.00000 -0.00008 0.00001 -0.00008 2.09195 A82 2.09495 -0.00000 0.00006 -0.00001 0.00005 2.09500 A83 2.09621 0.00000 0.00002 0.00000 0.00003 2.09624 A84 3.14136 0.00001 -0.00009 0.00007 -0.00002 3.14134 A85 3.14131 0.00000 0.00005 0.00001 0.00007 3.14138 D1 0.00677 -0.00000 -0.00003 0.00003 0.00000 0.00677 D2 3.11984 -0.00000 0.00006 0.00001 0.00007 3.11991 D3 -0.00402 0.00000 0.00017 -0.00002 0.00015 -0.00387 D4 3.13490 0.00000 0.00095 0.00006 0.00101 3.13592 D5 -2.80271 -0.00001 0.00098 -0.00079 0.00019 -2.80251 D6 -0.72340 -0.00001 0.00106 -0.00084 0.00023 -0.72317 D7 1.39914 -0.00001 0.00094 -0.00079 0.00015 1.39929 D8 3.11501 -0.00000 -0.00008 -0.00010 -0.00017 3.11484 D9 -0.00150 0.00000 0.00001 -0.00000 0.00001 -0.00149 D10 -0.98126 0.00000 -0.00037 0.00021 -0.00017 -0.98143 D11 1.10602 0.00000 -0.00027 0.00019 -0.00009 1.10593 D12 -3.11932 0.00000 -0.00033 0.00020 -0.00013 -3.11945 D13 2.12931 -0.00001 -0.00048 0.00009 -0.00039 2.12892 D14 -2.06659 -0.00001 -0.00038 0.00007 -0.00031 -2.06691 D15 -0.00875 -0.00001 -0.00043 0.00008 -0.00035 -0.00910 D16 -0.00343 -0.00000 -0.00005 0.00004 -0.00001 -0.00344 D17 -3.13872 0.00000 -0.00001 0.00009 0.00008 -3.13864 D18 -3.11659 0.00000 0.00005 0.00015 0.00020 -3.11639 D19 0.03131 0.00001 0.00009 0.00019 0.00028 0.03159 D20 -0.00748 -0.00000 -0.00012 -0.00003 -0.00015 -0.00763 D21 -3.11891 0.00000 -0.00021 -0.00001 -0.00022 -3.11914 D22 0.00435 0.00000 0.00026 0.00002 0.00028 0.00463 D23 -3.13486 -0.00000 -0.00027 0.00000 -0.00026 -3.13513 D24 0.00605 -0.00000 0.00004 -0.00004 -0.00000 0.00604 D25 -3.14013 -0.00000 -0.00003 0.00002 -0.00001 -3.14014 D26 0.00661 0.00000 0.00007 -0.00006 0.00000 0.00662 D27 -3.14159 -0.00001 0.00002 -0.00011 -0.00009 3.14151 D28 -0.00804 -0.00000 -0.00007 0.00007 0.00000 -0.00804 D29 3.13824 -0.00000 0.00001 0.00000 0.00001 3.13824 D30 -0.92368 -0.00000 0.00035 0.00007 0.00042 -0.92326 D31 1.24703 0.00000 0.00049 0.00008 0.00057 1.24760 D32 -2.98807 -0.00001 0.00046 0.00002 0.00048 -2.98759 D33 -2.99412 -0.00000 0.00025 0.00014 0.00039 -2.99373 D34 -0.82341 0.00000 0.00039 0.00015 0.00054 -0.82287 D35 1.22468 -0.00000 0.00036 0.00009 0.00044 1.22512 D36 1.17241 0.00000 0.00033 0.00010 0.00043 1.17284 D37 -2.94006 0.00001 0.00047 0.00011 0.00058 -2.93948 D38 -0.89197 -0.00000 0.00044 0.00005 0.00048 -0.89149 D39 1.15637 0.00001 -0.00037 0.00032 -0.00004 1.15633 D40 -0.92832 0.00000 -0.00036 0.00027 -0.00009 -0.92840 D41 -3.02825 0.00000 -0.00035 0.00028 -0.00007 -3.02832 D42 -3.07586 0.00000 -0.00029 0.00026 -0.00003 -3.07589 D43 1.12264 -0.00001 -0.00028 0.00021 -0.00008 1.12257 D44 -0.97729 -0.00000 -0.00027 0.00022 -0.00006 -0.97735 D45 -0.96964 0.00001 -0.00028 0.00028 0.00000 -0.96964 D46 -3.05432 -0.00000 -0.00027 0.00023 -0.00004 -3.05437 D47 1.12892 0.00000 -0.00026 0.00024 -0.00002 1.12890 D48 -3.09974 0.00000 -0.00016 0.00026 0.00010 -3.09964 D49 0.04715 0.00000 -0.00030 0.00023 -0.00007 0.04708 D50 1.12318 0.00001 -0.00018 0.00027 0.00010 1.12327 D51 -2.01313 0.00001 -0.00032 0.00025 -0.00007 -2.01320 D52 -0.98935 0.00001 -0.00018 0.00025 0.00007 -0.98928 D53 2.15753 0.00000 -0.00033 0.00023 -0.00009 2.15743 D54 1.12679 -0.00000 -0.00016 0.00032 0.00015 1.12695 D55 -0.97650 0.00000 -0.00013 0.00033 0.00020 -0.97629 D56 -3.06443 0.00000 -0.00014 0.00034 0.00019 -3.06424 D57 -1.07329 -0.00000 -0.00033 0.00033 0.00001 -1.07328 D58 3.10661 0.00000 -0.00030 0.00035 0.00006 3.10666 D59 1.01867 0.00000 -0.00031 0.00035 0.00005 1.01872 D60 -3.11880 0.00000 -0.00015 0.00034 0.00019 -3.11861 D61 1.06109 0.00000 -0.00012 0.00035 0.00023 1.06133 D62 -1.02684 0.00000 -0.00013 0.00036 0.00022 -1.02662 D63 1.93320 0.00000 0.00100 -0.00043 0.00056 1.93377 D64 -1.24058 -0.00000 0.00110 -0.00045 0.00064 -1.23994 D65 -2.16699 -0.00000 0.00108 -0.00043 0.00066 -2.16633 D66 0.94242 -0.00001 0.00118 -0.00045 0.00073 0.94315 D67 -0.10474 -0.00000 0.00091 -0.00038 0.00053 -0.10421 D68 3.00467 -0.00000 0.00101 -0.00040 0.00060 3.00527 D69 -0.00096 0.00000 -0.00005 -0.00002 -0.00007 -0.00103 D70 -3.14150 -0.00000 -0.00012 -0.00002 -0.00014 3.14155 D71 3.13556 0.00001 0.00009 0.00000 0.00009 3.13565 D72 -0.00498 0.00000 0.00002 -0.00000 0.00002 -0.00495 D73 3.14093 0.00000 0.00010 0.00001 0.00011 3.14104 D74 0.00766 0.00000 0.00012 0.00001 0.00013 0.00779 D75 0.00428 -0.00000 -0.00003 -0.00001 -0.00004 0.00424 D76 -3.12899 -0.00000 -0.00002 -0.00001 -0.00002 -3.12902 D77 -3.13842 -0.00000 -0.00007 -0.00000 -0.00007 -3.13849 D78 0.00320 -0.00000 -0.00005 -0.00001 -0.00006 0.00314 D79 0.00213 -0.00000 -0.00000 0.00001 0.00000 0.00213 D80 -3.13943 -0.00000 0.00001 -0.00001 0.00000 -3.13942 D81 -0.00087 0.00000 0.00002 0.00001 0.00004 -0.00083 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13224 0.00000 0.00000 0.00001 0.00002 3.13226 D84 -0.00787 -0.00000 -0.00001 -0.00001 -0.00002 -0.00788 D85 0.00082 -0.00000 -0.00028 0.00000 -0.00027 0.00054 D86 -3.13781 -0.00000 -0.00115 -0.00008 -0.00123 -3.13905 D87 3.13983 0.00000 0.00030 0.00002 0.00032 3.14015 D88 0.00120 -0.00000 -0.00057 -0.00007 -0.00064 0.00056 D89 -3.06977 -0.00001 -0.00878 -0.00017 -0.00895 -3.07872 D90 0.07229 -0.00000 -0.00871 -0.00017 -0.00888 0.06341 D91 0.07451 -0.00001 -0.00937 -0.00019 -0.00957 0.06495 D92 -3.06661 -0.00001 -0.00931 -0.00019 -0.00950 -3.07611 D93 -3.14148 0.00000 0.00002 0.00000 0.00003 -3.14145 D94 0.00165 -0.00000 -0.00001 0.00000 -0.00001 0.00164 D95 0.00008 0.00000 0.00001 0.00002 0.00003 0.00011 D96 -3.13998 -0.00000 -0.00002 0.00001 -0.00001 -3.13999 D97 3.14089 -0.00000 -0.00003 -0.00001 -0.00005 3.14084 D98 -0.00225 0.00000 0.00000 -0.00001 -0.00001 -0.00226 D99 -0.00217 0.00000 -0.00002 0.00001 -0.00001 -0.00218 D100 3.13788 0.00000 0.00002 0.00001 0.00003 3.13790 D101 -3.13793 0.00000 -0.00046 -0.00001 -0.00047 -3.13840 D102 0.00903 -0.00000 -0.00111 -0.00003 -0.00114 0.00789 D103 0.00319 -0.00000 -0.00053 -0.00001 -0.00054 0.00266 D104 -3.13303 -0.00000 -0.00118 -0.00004 -0.00121 -3.13424 D105 3.13864 0.00000 0.00036 0.00001 0.00037 3.13901 D106 -0.00120 -0.00000 0.00027 -0.00000 0.00027 -0.00094 D107 -0.00250 0.00000 0.00042 0.00002 0.00044 -0.00206 D108 3.14084 0.00000 0.00033 0.00000 0.00033 3.14118 D109 -0.00171 0.00000 0.00027 0.00000 0.00027 -0.00144 D110 -3.14071 -0.00000 -0.00006 -0.00001 -0.00007 -3.14079 D111 3.13460 0.00000 0.00091 0.00003 0.00094 3.13554 D112 -0.00440 0.00000 0.00058 0.00001 0.00059 -0.00381 D113 0.00033 -0.00000 -0.00007 -0.00001 -0.00008 0.00025 D114 -3.14022 -0.00000 -0.00016 -0.00001 -0.00018 -3.14040 D115 3.14015 0.00000 0.00002 0.00000 0.00003 3.14018 D116 -0.00040 0.00000 -0.00007 0.00000 -0.00007 -0.00047 D117 -0.00051 -0.00000 0.00009 0.00000 0.00009 -0.00042 D118 -3.14118 -0.00000 -0.00008 -0.00001 -0.00009 -3.14127 D119 3.13850 0.00000 0.00043 0.00002 0.00044 3.13894 D120 -0.00217 -0.00000 0.00026 0.00000 0.00026 -0.00191 D121 0.00120 0.00000 -0.00020 0.00000 -0.00019 0.00101 D122 -3.14132 0.00000 -0.00003 0.00002 -0.00001 -3.14133 D123 -3.14143 0.00000 -0.00010 0.00000 -0.00009 -3.14152 D124 -0.00077 0.00000 0.00007 0.00002 0.00009 -0.00068 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.032759 0.000006 NO RMS Displacement 0.004963 0.000004 NO Predicted change in Energy=-1.204374D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751588 -1.717102 2.567941 2 9 0 -3.569346 -1.134159 1.736775 3 9 0 -7.011532 -1.114519 -1.432363 4 8 0 -0.872669 0.278956 -1.262360 5 7 0 -2.124732 2.042638 0.717937 6 7 0 1.548507 -1.019575 0.234643 7 7 0 -1.815159 2.738444 -0.398459 8 7 0 -3.473015 3.768124 0.729796 9 7 0 8.651390 0.952507 -1.667323 10 6 0 -1.560521 -0.213924 -0.139623 11 6 0 -0.888149 -1.565312 0.262368 12 6 0 -1.435287 0.803289 1.019467 13 6 0 -3.038004 -0.461099 -0.475011 14 6 0 -0.807954 -2.522856 -0.929751 15 6 0 0.477189 -1.385494 0.871604 16 6 0 -3.969122 -0.904760 0.465602 17 6 0 -3.519328 -0.251840 -1.769799 18 6 0 2.651151 -0.971290 1.059041 19 6 0 -5.304837 -1.131610 0.176164 20 6 0 -4.851378 -0.465695 -2.111731 21 6 0 -3.113850 2.668319 1.374551 22 6 0 2.404203 -1.318835 2.364970 23 6 0 -5.723159 -0.902544 -1.126308 24 6 0 3.946625 -0.565748 0.494490 25 6 0 -2.654062 3.761070 -0.347897 26 6 0 5.121331 -0.567860 1.262931 27 6 0 4.020122 -0.163564 -0.847793 28 6 0 6.331420 -0.178533 0.713077 29 6 0 5.225195 0.227505 -1.409515 30 6 0 6.390740 0.222869 -0.630199 31 6 0 7.636670 0.624942 -1.201993 32 1 0 -1.529284 -2.010323 1.029238 33 1 0 -0.376833 1.026598 1.175709 34 1 0 -1.857808 0.408605 1.943285 35 1 0 -0.154702 -2.114045 -1.702004 36 1 0 -1.799739 -2.688514 -1.358194 37 1 0 -0.407217 -3.487613 -0.607898 38 1 0 -1.068144 1.234641 -1.323149 39 1 0 -2.815352 0.081440 -2.523854 40 1 0 -5.989866 -1.474425 0.942348 41 1 0 -5.211328 -0.299823 -3.120837 42 1 0 -3.528483 2.297608 2.301663 43 1 0 3.087446 -1.360188 3.201179 44 1 0 -2.666012 4.523538 -1.114786 45 1 0 5.097940 -0.880084 2.301648 46 1 0 3.114126 -0.161579 -1.443131 47 1 0 7.232810 -0.184965 1.316473 48 1 0 5.270018 0.537605 -2.448143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438596 0.000000 3 F 8.753946 4.678938 0.000000 4 O 4.614506 4.273613 6.297325 0.000000 5 N 5.082458 3.635517 6.202600 2.932544 0.000000 6 N 2.562402 5.334974 8.721364 3.128785 4.806601 7 N 5.936296 4.757463 6.551074 2.771948 1.351414 8 N 7.163362 5.005563 6.405954 4.785893 2.189819 9 N 9.352601 12.856456 15.800473 9.556431 11.090656 10 C 3.864751 2.898807 5.674132 1.405919 2.479076 11 C 2.833274 3.090079 6.369549 2.392981 3.841092 12 C 3.678664 2.970260 6.386233 2.407945 1.449911 13 C 5.019772 2.372200 4.139131 2.419973 2.919913 14 C 3.913471 4.082172 6.381255 2.822227 5.029166 15 C 1.750091 4.145617 7.839811 3.024287 4.306472 16 C 5.231141 1.352156 3.592009 3.738323 3.486059 17 C 6.261286 3.616220 3.612972 2.746642 3.660377 18 C 2.537982 6.259427 9.979732 4.401059 5.657665 19 C 6.537865 2.333975 2.345306 4.868589 4.525753 20 C 7.406658 4.111138 2.355585 4.135947 4.661905 21 C 5.966382 3.846755 6.113964 4.205383 1.342003 22 C 1.712002 6.009328 10.154681 5.142796 5.875668 23 C 7.498889 3.590237 1.341084 4.994167 5.002402 24 C 3.979080 7.639122 11.139799 5.198619 6.611731 25 C 7.078908 5.398784 6.628347 4.016805 2.090263 26 C 4.703027 8.721989 12.440651 6.559133 7.721214 27 C 4.976348 8.076019 11.087986 4.930223 6.714021 28 C 6.078013 9.999318 13.546710 7.484020 8.743004 29 C 6.294030 9.439133 12.310119 6.099856 7.863980 30 C 6.766950 10.327023 13.492700 7.291083 8.811486 31 C 8.191576 11.717747 14.752919 8.516584 10.048928 32 H 2.766941 2.330263 6.075935 3.305051 4.108280 33 H 3.277123 3.895614 7.443497 2.597884 2.072931 34 H 3.423123 2.313467 6.346320 3.356109 2.059804 35 H 4.383076 4.944206 6.934542 2.536772 5.197609 36 H 4.781992 3.889262 5.444790 3.110389 5.176847 37 H 3.816214 4.586426 7.065996 3.851235 5.940655 38 H 5.211986 4.607642 6.391740 0.977364 2.436241 39 H 6.471800 4.494347 4.497732 2.324736 3.851294 40 H 6.938923 2.570177 2.610093 5.841299 5.230617 41 H 8.362251 5.195057 2.599117 4.755300 5.454391 42 H 5.874335 3.478189 6.141433 4.881656 2.131599 43 H 2.446346 6.819710 11.113929 6.188092 6.701680 44 H 8.011746 6.399762 7.125454 4.610243 3.131569 45 H 4.434218 8.689390 12.674270 7.049376 7.950940 46 H 4.908151 7.465020 10.170406 4.015132 6.080660 47 H 6.776419 10.851921 14.536899 8.518474 9.637637 48 H 7.117655 9.921829 12.433736 6.261437 8.183613 6 7 8 9 10 6 N 0.000000 7 N 5.083087 0.000000 8 N 6.955783 2.254259 0.000000 9 N 7.612985 10.693374 12.675767 0.000000 10 C 3.233451 2.974611 4.502247 10.391225 0.000000 11 C 2.497176 4.451781 5.945213 10.053155 1.562028 12 C 3.583547 2.428918 3.609223 10.439452 1.547222 13 C 4.674568 3.426118 4.418950 11.834772 1.535101 14 C 3.027965 5.383123 7.030866 10.104522 2.553786 15 C 1.298976 4.886183 6.494921 8.872991 2.558793 16 C 5.523654 4.319617 4.706566 12.933528 2.577773 17 C 5.503649 3.704937 4.733944 12.230590 2.548693 18 C 1.377602 5.986180 7.750861 6.865634 4.443937 19 C 6.854509 5.242648 5.260178 14.230891 3.868045 20 C 6.838916 4.735021 5.281987 13.584312 3.844780 21 C 6.052894 2.198881 1.324492 12.272648 3.607337 22 C 2.315181 6.473103 7.943087 7.774685 4.817971 23 C 7.398852 5.390642 5.506670 14.503847 4.333048 24 C 2.454476 6.701731 8.595863 5.395679 5.554686 25 C 6.391832 1.323661 1.353571 11.723573 4.127928 26 C 3.745196 7.861727 9.640942 4.833138 6.836635 27 C 2.830779 6.532539 8.607791 4.833827 5.625622 28 C 4.879806 8.724163 10.568979 3.511100 7.937952 29 C 4.216219 7.542787 9.631795 3.511539 6.917617 30 C 5.073346 8.585954 10.569393 2.592015 7.978345 31 C 6.467928 9.718520 11.706259 1.163395 9.296270 32 H 3.329528 4.966974 6.103950 10.940564 2.143423 33 H 2.962999 2.734448 4.159464 9.465577 2.161044 34 H 4.069661 3.303594 3.920181 11.125447 2.194181 35 H 2.801676 5.291785 7.178075 9.324817 2.833340 36 H 4.066109 5.511189 6.989115 11.071527 2.768706 37 H 3.259746 6.386701 7.989635 10.143738 3.502347 38 H 3.788808 1.916900 4.051731 9.729717 1.934298 39 H 5.278713 3.546457 4.960887 11.531634 2.710424 40 H 7.585169 6.080641 5.819282 15.068734 4.730605 41 H 7.581072 5.308142 5.864921 13.994856 4.714171 42 H 6.407191 3.228076 2.153198 12.880662 4.017530 43 H 3.359268 7.334283 8.686021 7.746506 5.837677 44 H 7.092900 2.103244 2.150439 11.880284 4.961512 45 H 4.109799 8.256832 9.876124 5.633660 7.123109 46 H 2.449949 5.813719 7.972114 5.652676 4.853267 47 H 5.846215 9.661939 11.427413 3.494175 8.913121 48 H 4.844770 7.697054 9.847648 3.495068 7.249160 11 12 13 14 15 11 C 0.000000 12 C 2.546140 0.000000 13 C 2.526834 2.529989 0.000000 14 C 1.531166 3.905923 3.070953 0.000000 15 C 1.505872 2.910361 3.876140 2.487984 0.000000 16 C 3.157536 3.105563 1.395912 3.815524 4.490616 17 C 3.574635 3.638204 1.397118 3.635209 4.922838 18 C 3.676165 4.455296 5.914397 4.281128 2.220992 19 C 4.438768 4.407767 2.451968 4.835346 5.829230 20 C 4.748967 4.804623 2.442785 4.688098 6.175755 21 C 4.910634 2.534166 3.635916 6.129866 5.438926 22 C 3.914238 4.588624 6.198291 4.756343 2.438845 23 C 5.073954 5.089211 2.798057 5.179120 6.532168 24 C 4.942474 5.578067 7.052370 5.335237 3.584855 25 C 5.644574 3.479018 4.241495 6.575287 6.146466 26 C 6.173320 6.702877 8.343056 6.617120 4.731777 27 C 5.223838 5.846619 7.074223 5.374318 4.123326 28 C 7.365356 7.834512 9.448677 7.691904 5.979457 29 C 6.586528 7.112911 8.344335 6.647822 5.508977 30 C 7.548277 8.019038 9.454792 7.710378 6.309701 31 C 8.922673 9.341686 10.754378 9.016342 7.720092 32 H 1.094157 2.815199 2.634216 2.149568 2.107414 33 H 2.795287 1.092979 3.466980 4.149391 2.576824 34 H 2.768044 1.089835 2.827968 4.236743 3.133609 35 H 2.167443 4.190123 3.542762 1.090981 2.748368 36 H 2.172281 4.240140 2.697163 1.092998 3.443002 37 H 2.164232 4.702881 4.012292 1.093132 2.718456 38 H 3.222732 2.410126 2.734085 3.786983 3.751014 39 H 3.766821 3.870500 2.131122 3.654199 4.951955 40 H 5.147635 5.092948 3.427714 5.608580 6.468053 41 H 5.633598 5.711170 3.427790 5.397447 7.034024 42 H 5.104139 2.873758 3.944738 6.409383 5.626342 43 H 4.948134 5.467688 7.200268 5.795732 3.498714 44 H 6.490874 4.462060 5.039276 7.289601 6.981556 45 H 6.360932 6.867371 8.606914 6.929663 4.863312 46 H 4.571368 5.262368 6.235036 4.606724 3.716101 47 H 8.304605 8.729304 10.429539 8.669783 6.875870 48 H 7.049266 7.553544 8.597318 6.972351 6.139238 16 17 18 19 20 16 C 0.000000 17 C 2.371842 0.000000 18 C 6.647151 6.826035 0.000000 19 C 1.385413 2.783668 8.006429 0.000000 20 C 2.759311 1.391764 8.160720 2.425600 0.000000 21 C 3.784782 4.310298 6.825067 4.547088 4.999520 22 C 6.663207 7.302261 1.373761 8.015935 8.568089 23 C 2.368719 2.386288 8.655030 1.387047 1.386326 24 C 7.923056 7.808073 1.470182 9.274216 9.176451 25 C 4.915398 4.344414 7.247068 5.589236 5.079847 26 C 9.131570 9.162877 2.511199 10.497802 10.528708 27 C 8.130339 7.596131 2.482443 9.430826 8.966177 28 C 10.329076 10.159099 3.780547 11.687562 11.537633 29 C 9.451643 8.765059 3.762523 10.735136 10.124769 30 C 10.478505 9.986665 4.273649 11.801328 11.360205 31 C 11.824351 11.204795 5.702248 13.132684 12.568550 32 H 2.737292 3.858387 4.307727 3.969216 4.825751 33 H 4.139920 4.492849 3.629580 5.471944 5.749413 34 H 2.892426 4.121144 4.797573 4.168571 5.115566 35 H 4.550899 3.846181 4.099033 5.569253 4.994366 36 H 3.348765 3.010612 5.348112 4.130849 3.849836 37 H 4.528874 4.637400 4.296997 5.491101 5.580687 38 H 4.023971 2.901280 4.937015 5.079040 4.222068 39 H 3.352704 1.084093 6.620274 3.867703 2.148162 40 H 2.152954 3.867042 8.656438 1.083432 3.411905 41 H 3.843379 2.165749 8.929772 3.401592 1.084146 42 H 3.717586 4.803808 7.100540 4.408255 5.372518 43 H 7.581949 8.341973 2.220439 8.923753 9.594376 44 H 5.801909 4.895041 7.949269 6.372648 5.537343 45 H 9.251124 9.551371 2.745755 10.620674 10.892133 46 H 7.373465 6.642106 2.670364 8.627979 7.999298 47 H 11.257236 11.186510 4.655768 12.624937 12.564194 48 H 9.794490 8.850762 4.629857 11.022741 10.176563 21 22 23 24 25 21 C 0.000000 22 C 6.879480 0.000000 23 C 5.080734 8.855300 0.000000 24 C 7.815626 2.538681 9.810461 0.000000 25 C 2.091013 7.664929 5.636895 7.937257 0.000000 26 C 8.848928 3.026754 11.109611 1.403724 9.043845 27 C 7.990741 3.777260 9.775234 1.403167 7.758698 28 C 9.887125 4.410450 12.215581 2.425894 9.868385 29 C 9.124049 4.959425 11.010162 2.426773 8.700334 30 C 10.016810 5.219230 12.176175 2.803665 9.716327 31 C 11.242226 6.624213 13.447081 4.232284 10.791846 32 H 4.951746 4.211253 4.843774 5.688438 6.039090 33 H 3.197819 3.827474 6.132217 4.657458 3.870980 34 H 2.647151 4.618073 5.107099 6.061337 4.137942 35 H 6.410362 4.870383 5.727728 4.903335 6.526667 36 H 6.155521 5.780233 4.317023 6.399944 6.583897 37 H 7.010811 4.630942 5.933850 5.358031 7.593374 38 H 3.676674 5.672711 5.125961 5.629664 3.138327 39 H 4.688134 7.287326 3.372937 7.433276 4.277906 40 H 5.061679 8.515189 2.162757 9.987999 6.340562 41 H 5.780812 9.440804 2.145551 9.849336 5.542532 42 H 1.081150 6.948340 5.177699 8.206212 3.150635 43 H 7.617185 1.080637 9.826665 2.948811 8.472788 44 H 3.136749 8.482282 6.228054 8.498092 1.081490 45 H 8.993563 2.729970 11.351105 2.165676 9.415622 46 H 7.398334 4.042879 8.873952 2.147274 7.061070 47 H 10.733032 5.069561 13.203759 3.408763 10.774579 48 H 9.457388 5.901298 11.165627 3.409963 8.808678 26 27 28 29 30 26 C 0.000000 27 C 2.414803 0.000000 28 C 1.385002 2.789021 0.000000 29 C 2.790226 1.385881 2.427756 0.000000 30 C 2.412590 2.411743 1.403222 1.402088 0.000000 31 C 3.718273 3.718416 2.452905 2.452801 1.428619 32 H 6.809258 6.142449 8.077504 7.521860 8.394501 33 H 5.725357 4.984402 6.831327 6.221306 7.050342 34 H 7.079883 6.532041 8.301903 7.838558 8.642676 35 H 6.246443 4.686493 7.186696 5.874666 7.032264 36 H 7.698616 6.364485 8.758192 7.606280 8.722962 37 H 6.526087 5.541497 7.622612 6.794760 7.744701 38 H 6.945964 5.298245 7.803642 6.374002 7.559022 39 H 8.817725 7.042224 9.706119 8.118712 9.399897 40 H 11.152727 10.252942 12.391367 11.584706 12.594963 41 H 11.227338 9.508153 12.163414 10.589037 11.877898 42 H 9.171104 8.541539 10.289439 9.730624 10.549471 43 H 2.919123 4.323884 4.255623 5.324400 5.300686 44 H 9.603051 8.169737 10.315248 8.989656 10.037696 45 H 1.084880 3.405007 2.130071 3.875007 3.388740 46 H 3.393627 1.084094 3.873048 2.146887 3.397772 47 H 2.146583 3.873741 1.084727 3.410522 2.159848 48 H 3.875078 2.148254 3.410680 1.084859 2.158703 31 32 33 34 35 31 C 0.000000 32 H 9.794780 0.000000 33 H 8.368454 3.251536 0.000000 34 H 10.004233 2.606650 1.778869 0.000000 35 H 8.273907 3.059398 4.265467 4.748943 0.000000 36 H 10.002460 2.496582 4.716713 4.527172 1.776054 37 H 9.053738 2.474194 4.853893 4.877834 1.774126 38 H 8.726981 4.034373 2.601055 3.460563 3.491647 39 H 10.549288 4.319018 4.530615 4.580313 3.546075 40 H 13.953065 4.493498 6.149448 4.649901 6.438233 41 H 13.023372 5.805720 6.602427 6.115006 5.556434 42 H 11.820916 4.916720 3.579963 2.547140 6.846490 43 H 6.635066 5.143364 4.669101 5.400598 5.926299 44 H 11.015985 6.969960 4.766057 5.190152 7.121026 45 H 4.581020 6.842264 5.905618 7.083190 6.718790 46 H 4.596756 5.575996 4.522929 6.042603 3.816331 47 H 2.676140 8.954816 7.706774 9.131514 8.210231 48 H 2.676109 8.050753 6.727433 8.373004 6.084042 36 37 38 39 40 36 H 0.000000 37 H 1.772180 0.000000 38 H 3.990940 4.821628 0.000000 39 H 3.172204 4.712552 2.413359 0.000000 40 H 4.931903 6.133690 6.057628 4.951041 0.000000 41 H 4.522355 6.289384 4.769930 2.498490 4.300614 42 H 6.422190 7.188646 4.508041 5.357758 4.704719 43 H 6.814463 5.589962 6.668704 8.348492 9.354836 44 H 7.267969 8.338923 3.662437 4.662618 7.159285 45 H 8.015164 6.750661 7.458674 9.318272 11.186616 46 H 5.526183 4.915281 4.410806 6.032059 9.502460 47 H 9.747233 8.542874 8.825459 10.760327 13.290667 48 H 7.847121 7.198603 6.474857 8.098582 11.930158 41 42 43 44 45 41 H 0.000000 42 H 6.243567 0.000000 43 H 10.486272 7.613088 0.000000 44 H 5.810997 4.167823 9.292366 0.000000 45 H 11.662807 9.193090 2.254273 10.057341 0.000000 46 H 8.493939 8.012199 4.796561 7.447693 4.298272 47 H 13.212096 11.087794 4.702904 11.227987 2.451821 48 H 10.536243 10.152433 6.346659 8.980316 4.959836 46 47 48 46 H 0.000000 47 H 4.957773 0.000000 48 H 2.479269 4.306622 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738220 0.0624233 0.0595028 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5450421257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000015 -0.000228 0.000125 Rot= 1.000000 -0.000184 -0.000019 0.000024 Ang= -0.02 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= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2619 2190. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2884 1203. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20935405 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000031305 -0.000001461 -0.000037295 2 9 -0.000001104 -0.000000712 -0.000003625 3 9 0.000034020 0.000004479 0.000015808 4 8 0.000045374 0.000009589 -0.000003150 5 7 0.000057759 -0.000027847 0.000023523 6 7 0.000027642 0.000006304 -0.000007363 7 7 0.000020782 -0.000009287 -0.000025987 8 7 0.000028598 -0.000027042 0.000009333 9 7 -0.000003430 0.000004227 -0.000006375 10 6 -0.000026082 0.000018652 0.000016881 11 6 -0.000000263 -0.000030784 -0.000009751 12 6 -0.000010930 0.000025936 0.000014933 13 6 -0.000004094 0.000010381 -0.000059524 14 6 0.000003531 -0.000023229 -0.000034509 15 6 -0.000003211 -0.000010559 0.000069149 16 6 -0.000058447 -0.000017572 0.000031449 17 6 0.000002648 -0.000000810 0.000006619 18 6 -0.000062735 -0.000019442 -0.000019039 19 6 0.000071969 0.000002786 0.000052184 20 6 -0.000016468 -0.000006092 0.000018893 21 6 -0.000059012 0.000011779 -0.000010144 22 6 0.000044729 0.000009156 0.000017150 23 6 -0.000043320 0.000012369 -0.000073765 24 6 0.000036468 0.000004235 0.000014832 25 6 -0.000040764 0.000016585 0.000039485 26 6 0.000022226 0.000000881 0.000006535 27 6 -0.000001826 0.000018769 -0.000066466 28 6 -0.000016907 -0.000016274 0.000036488 29 6 -0.000013342 -0.000006549 0.000020361 30 6 0.000005423 0.000014102 -0.000041666 31 6 -0.000009100 -0.000006580 0.000020470 32 1 0.000009648 0.000006572 -0.000002721 33 1 0.000002529 -0.000010141 -0.000009929 34 1 0.000001499 0.000007110 -0.000003220 35 1 0.000000505 0.000008005 0.000003200 36 1 0.000006698 0.000008437 0.000003064 37 1 -0.000008889 0.000007657 -0.000000343 38 1 -0.000022292 -0.000000968 -0.000000735 39 1 0.000008149 0.000004334 0.000008154 40 1 -0.000012418 -0.000003926 -0.000005363 41 1 -0.000007038 0.000004402 -0.000003993 42 1 0.000005220 0.000008158 0.000006318 43 1 0.000008430 -0.000006636 -0.000006265 44 1 0.000006046 -0.000003215 0.000003790 45 1 -0.000006454 -0.000001079 -0.000004072 46 1 0.000006645 0.000000625 0.000007172 47 1 0.000005948 -0.000000786 0.000000034 48 1 -0.000003056 0.000005461 -0.000010527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073765 RMS 0.000023192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046122 RMS 0.000011085 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.86D-07 DEPred=-1.20D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.89D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00016 0.00235 0.00347 0.00431 0.00713 Eigenvalues --- 0.00749 0.00977 0.01282 0.01455 0.01501 Eigenvalues --- 0.01772 0.01781 0.01852 0.02008 0.02049 Eigenvalues --- 0.02062 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02176 0.02187 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02280 Eigenvalues --- 0.02405 0.02466 0.02505 0.02920 0.03394 Eigenvalues --- 0.03872 0.04822 0.04894 0.04984 0.05367 Eigenvalues --- 0.05598 0.05639 0.05679 0.05879 0.06016 Eigenvalues --- 0.06729 0.07835 0.08688 0.09402 0.12917 Eigenvalues --- 0.15028 0.15850 0.15982 0.15995 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16057 0.16119 0.16159 0.16384 0.17056 Eigenvalues --- 0.17599 0.18929 0.19239 0.22027 0.22181 Eigenvalues --- 0.22620 0.22886 0.23509 0.23988 0.24048 Eigenvalues --- 0.24339 0.24709 0.24852 0.24987 0.25011 Eigenvalues --- 0.25024 0.25341 0.25800 0.26014 0.26502 Eigenvalues --- 0.27437 0.28196 0.28362 0.29233 0.31190 Eigenvalues --- 0.31716 0.32229 0.33222 0.33792 0.34440 Eigenvalues --- 0.34489 0.34501 0.34635 0.34791 0.35133 Eigenvalues --- 0.35398 0.35400 0.35451 0.35480 0.35518 Eigenvalues --- 0.35544 0.35610 0.35857 0.35924 0.36139 Eigenvalues --- 0.36666 0.40706 0.41566 0.42048 0.42324 Eigenvalues --- 0.42741 0.43095 0.44658 0.45326 0.46295 Eigenvalues --- 0.46496 0.46672 0.47380 0.47515 0.47580 Eigenvalues --- 0.48069 0.48423 0.49119 0.51975 0.52569 Eigenvalues --- 0.53370 0.54213 0.56091 0.59003 0.61869 Eigenvalues --- 0.63969 0.78295 1.27134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.78882710D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.75357 0.09107 -0.84465 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00772382 RMS(Int)= 0.00002862 Iteration 2 RMS(Cart)= 0.00004771 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30719 -0.00003 -0.00015 -0.00005 -0.00021 3.30699 R2 3.23521 0.00003 -0.00006 0.00007 0.00000 3.23522 R3 2.55521 -0.00000 -0.00004 -0.00000 -0.00004 2.55517 R4 2.53428 -0.00004 0.00011 -0.00006 0.00006 2.53434 R5 2.65680 0.00002 0.00005 0.00001 0.00007 2.65687 R6 1.84695 0.00000 0.00003 -0.00000 0.00002 1.84697 R7 2.55380 0.00001 0.00006 0.00000 0.00006 2.55387 R8 2.73993 -0.00003 0.00007 -0.00005 0.00003 2.73996 R9 2.53602 0.00003 -0.00009 0.00004 -0.00005 2.53597 R10 2.45471 0.00002 -0.00001 0.00002 0.00000 2.45471 R11 2.60329 -0.00003 0.00003 -0.00004 -0.00001 2.60328 R12 2.50136 0.00002 -0.00001 0.00002 0.00001 2.50137 R13 2.50293 -0.00003 0.00005 -0.00004 0.00001 2.50293 R14 2.55788 -0.00002 -0.00003 -0.00002 -0.00006 2.55782 R15 2.19850 0.00000 -0.00002 0.00000 -0.00002 2.19848 R16 2.95180 0.00003 -0.00013 0.00008 -0.00006 2.95175 R17 2.92383 0.00001 -0.00003 0.00000 -0.00003 2.92380 R18 2.90092 0.00003 0.00001 0.00002 0.00003 2.90095 R19 2.89348 0.00002 0.00002 0.00001 0.00003 2.89352 R20 2.84569 0.00001 0.00001 0.00002 0.00003 2.84572 R21 2.06766 -0.00001 0.00002 -0.00001 0.00001 2.06767 R22 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R23 2.05949 -0.00001 0.00003 -0.00001 0.00002 2.05951 R24 2.63789 0.00004 0.00002 0.00004 0.00007 2.63796 R25 2.64017 -0.00001 -0.00005 -0.00002 -0.00007 2.64010 R26 2.06165 -0.00000 -0.00001 -0.00001 -0.00001 2.06164 R27 2.06547 -0.00001 0.00003 -0.00002 0.00001 2.06548 R28 2.06572 -0.00001 0.00001 -0.00001 0.00000 2.06572 R29 2.61805 -0.00004 0.00006 -0.00006 -0.00000 2.61805 R30 2.63005 0.00001 0.00003 0.00002 0.00005 2.63010 R31 2.04864 0.00000 -0.00000 0.00000 0.00000 2.04864 R32 2.59603 0.00000 0.00004 0.00000 0.00004 2.59607 R33 2.77824 0.00003 0.00003 0.00004 0.00007 2.77831 R34 2.62114 0.00005 -0.00007 0.00007 -0.00000 2.62114 R35 2.04739 0.00001 -0.00001 0.00001 -0.00000 2.04739 R36 2.61978 -0.00002 -0.00003 -0.00003 -0.00005 2.61972 R37 2.04874 0.00001 -0.00002 0.00001 -0.00001 2.04873 R38 2.04308 -0.00000 0.00002 -0.00000 0.00001 2.04309 R39 2.04211 0.00000 -0.00004 0.00000 -0.00004 2.04207 R40 2.65265 0.00000 0.00004 -0.00001 0.00003 2.65269 R41 2.65160 0.00004 -0.00003 0.00004 0.00001 2.65161 R42 2.04372 -0.00000 0.00001 -0.00000 0.00001 2.04373 R43 2.61727 -0.00002 -0.00003 -0.00002 -0.00005 2.61723 R44 2.05013 -0.00000 0.00003 -0.00001 0.00002 2.05015 R45 2.61894 -0.00002 0.00003 -0.00002 0.00001 2.61894 R46 2.04864 -0.00001 -0.00000 -0.00001 -0.00002 2.04862 R47 2.65171 0.00003 -0.00003 0.00003 0.00001 2.65171 R48 2.04984 0.00001 0.00000 0.00001 0.00001 2.04985 R49 2.64956 0.00001 -0.00005 0.00000 -0.00004 2.64952 R50 2.05009 0.00001 -0.00000 0.00001 0.00001 2.05010 R51 2.69970 -0.00002 0.00004 -0.00002 0.00002 2.69972 A1 1.56315 0.00000 0.00003 0.00001 0.00004 1.56319 A2 1.86985 -0.00002 0.00013 -0.00014 -0.00001 1.86984 A3 2.09783 0.00001 -0.00008 0.00005 -0.00002 2.09781 A4 1.91026 -0.00000 0.00001 -0.00000 0.00001 1.91026 A5 2.27475 -0.00000 0.00006 -0.00005 0.00001 2.27477 A6 1.95688 -0.00000 0.00005 -0.00001 0.00005 1.95692 A7 1.79368 -0.00002 0.00002 -0.00002 0.00001 1.79368 A8 1.79177 0.00001 0.00006 0.00001 0.00008 1.79185 A9 1.87362 -0.00000 0.00000 -0.00002 -0.00002 1.87360 A10 1.90516 -0.00001 0.00006 -0.00012 -0.00005 1.90510 A11 1.93143 0.00000 -0.00004 0.00003 -0.00001 1.93141 A12 1.91894 0.00000 0.00005 0.00004 0.00009 1.91903 A13 1.90839 -0.00000 0.00007 -0.00001 0.00006 1.90845 A14 1.92563 0.00001 -0.00014 0.00008 -0.00006 1.92557 A15 1.94251 -0.00000 -0.00004 -0.00000 -0.00004 1.94247 A16 1.97261 -0.00000 0.00015 -0.00004 0.00011 1.97272 A17 1.85461 -0.00000 0.00012 -0.00004 0.00008 1.85468 A18 1.92003 0.00000 0.00010 -0.00001 0.00009 1.92012 A19 1.89866 0.00000 -0.00014 0.00007 -0.00008 1.89859 A20 1.87160 -0.00000 -0.00020 0.00003 -0.00018 1.87142 A21 1.94731 -0.00001 0.00010 -0.00007 0.00003 1.94735 A22 1.89186 0.00001 -0.00008 0.00007 -0.00001 1.89185 A23 1.87705 -0.00001 -0.00000 -0.00002 -0.00003 1.87703 A24 1.89631 -0.00001 0.00010 -0.00008 0.00002 1.89633 A25 1.94502 0.00001 -0.00010 0.00006 -0.00004 1.94498 A26 1.90526 0.00000 -0.00002 0.00004 0.00002 1.90528 A27 2.14832 -0.00001 -0.00006 -0.00003 -0.00009 2.14823 A28 2.10591 0.00000 0.00003 0.00001 0.00004 2.10595 A29 2.02894 0.00000 0.00004 0.00001 0.00005 2.02899 A30 1.92638 -0.00001 0.00002 -0.00004 -0.00002 1.92636 A31 1.93098 -0.00001 -0.00002 -0.00002 -0.00004 1.93094 A32 1.91973 -0.00000 0.00006 -0.00003 0.00004 1.91977 A33 1.89933 0.00001 -0.00005 0.00003 -0.00002 1.89930 A34 1.89612 0.00001 -0.00001 0.00004 0.00003 1.89616 A35 1.89051 0.00000 -0.00001 0.00002 0.00001 1.89052 A36 1.98161 0.00001 -0.00001 0.00001 0.00000 1.98161 A37 2.10794 0.00003 -0.00024 0.00010 -0.00014 2.10780 A38 2.19324 -0.00003 0.00025 -0.00011 0.00014 2.19338 A39 2.08310 0.00000 0.00003 -0.00000 0.00003 2.08312 A40 2.04168 0.00000 0.00000 0.00003 0.00003 2.04171 A41 2.15840 -0.00001 -0.00003 -0.00002 -0.00006 2.15835 A42 2.13460 0.00000 -0.00002 0.00000 -0.00001 2.13459 A43 2.05663 -0.00001 0.00001 -0.00003 -0.00002 2.05661 A44 2.09192 0.00001 0.00000 0.00003 0.00003 2.09195 A45 1.99998 0.00001 -0.00010 0.00003 -0.00007 1.99991 A46 2.07735 0.00001 -0.00007 0.00003 -0.00004 2.07731 A47 2.20585 -0.00002 0.00017 -0.00006 0.00011 2.20597 A48 2.04869 0.00001 -0.00002 0.00002 -0.00000 2.04869 A49 2.11025 0.00001 -0.00009 0.00006 -0.00002 2.11022 A50 2.12425 -0.00002 0.00011 -0.00009 0.00002 2.12427 A51 2.06650 -0.00000 -0.00002 -0.00000 -0.00002 2.06647 A52 2.12109 0.00001 -0.00002 0.00002 -0.00000 2.12109 A53 2.09560 -0.00000 0.00004 -0.00002 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-3.11861 0.00000 0.00002 0.00034 0.00036 -3.11826 D61 1.06133 0.00000 0.00008 0.00034 0.00042 1.06175 D62 -1.02662 0.00000 0.00006 0.00035 0.00041 -1.02621 D63 1.93377 -0.00000 0.00121 -0.00072 0.00048 1.93425 D64 -1.23994 -0.00000 0.00134 -0.00067 0.00067 -1.23926 D65 -2.16633 -0.00001 0.00135 -0.00076 0.00058 -2.16575 D66 0.94315 -0.00001 0.00148 -0.00070 0.00078 0.94393 D67 -0.10421 0.00000 0.00111 -0.00067 0.00044 -0.10377 D68 3.00527 0.00000 0.00125 -0.00062 0.00063 3.00590 D69 -0.00103 0.00000 -0.00009 -0.00002 -0.00011 -0.00114 D70 3.14155 -0.00000 -0.00019 0.00003 -0.00016 3.14139 D71 3.13565 0.00000 0.00014 -0.00008 0.00006 3.13571 D72 -0.00495 0.00000 0.00004 -0.00003 0.00001 -0.00495 D73 3.14104 0.00000 0.00017 -0.00003 0.00014 3.14118 D74 0.00779 0.00000 0.00019 -0.00004 0.00016 0.00795 D75 0.00424 -0.00000 -0.00006 0.00003 -0.00003 0.00421 D76 -3.12902 -0.00000 -0.00003 0.00002 -0.00001 -3.12903 D77 -3.13849 -0.00000 -0.00010 0.00006 -0.00004 -3.13854 D78 0.00314 -0.00000 -0.00009 0.00004 -0.00005 0.00308 D79 0.00213 -0.00000 -0.00000 0.00001 0.00000 0.00214 D80 -3.13942 -0.00000 0.00001 -0.00001 -0.00000 -3.13943 D81 -0.00083 0.00000 0.00004 -0.00001 0.00003 -0.00079 D82 -3.14097 -0.00000 0.00000 -0.00001 -0.00001 -3.14098 D83 3.13226 0.00000 0.00002 -0.00000 0.00002 3.13228 D84 -0.00788 0.00000 -0.00002 -0.00000 -0.00003 -0.00791 D85 0.00054 0.00000 -0.00042 0.00006 -0.00036 0.00018 D86 -3.13905 -0.00000 -0.00183 -0.00004 -0.00187 -3.14092 D87 3.14015 0.00000 0.00047 0.00004 0.00052 3.14066 D88 0.00056 -0.00000 -0.00093 -0.00006 -0.00099 -0.00043 D89 -3.07872 -0.00000 -0.01363 -0.00014 -0.01377 -3.09249 D90 0.06341 -0.00001 -0.01353 -0.00016 -0.01369 0.04973 D91 0.06495 -0.00000 -0.01457 -0.00012 -0.01469 0.05026 D92 -3.07611 -0.00000 -0.01446 -0.00014 -0.01460 -3.09071 D93 -3.14145 -0.00000 0.00004 -0.00001 0.00003 -3.14141 D94 0.00164 0.00000 -0.00001 0.00002 0.00000 0.00164 D95 0.00011 -0.00000 0.00003 0.00001 0.00004 0.00015 D96 -3.13999 0.00000 -0.00003 0.00004 0.00001 -3.13998 D97 3.14084 0.00000 -0.00006 0.00001 -0.00005 3.14079 D98 -0.00226 0.00000 -0.00001 -0.00002 -0.00002 -0.00228 D99 -0.00218 0.00000 -0.00002 0.00001 -0.00001 -0.00219 D100 3.13790 0.00000 0.00003 -0.00001 0.00002 3.13792 D101 -3.13840 -0.00000 -0.00071 -0.00002 -0.00073 -3.13913 D102 0.00789 -0.00000 -0.00173 -0.00004 -0.00178 0.00611 D103 0.00266 -0.00000 -0.00082 -0.00000 -0.00082 0.00184 D104 -3.13424 -0.00000 -0.00184 -0.00002 -0.00186 -3.13610 D105 3.13901 0.00000 0.00056 0.00002 0.00058 3.13960 D106 -0.00094 0.00000 0.00041 0.00001 0.00042 -0.00052 D107 -0.00206 0.00000 0.00066 0.00001 0.00067 -0.00139 D108 3.14118 -0.00000 0.00051 -0.00001 0.00050 -3.14151 D109 -0.00144 0.00000 0.00042 -0.00000 0.00042 -0.00102 D110 -3.14079 -0.00000 -0.00010 -0.00001 -0.00011 -3.14090 D111 3.13554 0.00000 0.00143 0.00002 0.00144 3.13698 D112 -0.00381 0.00000 0.00090 0.00001 0.00091 -0.00289 D113 0.00025 -0.00000 -0.00011 -0.00001 -0.00012 0.00013 D114 -3.14040 -0.00000 -0.00026 -0.00001 -0.00028 -3.14067 D115 3.14018 0.00000 0.00004 0.00001 0.00005 3.14023 D116 -0.00047 0.00000 -0.00011 0.00000 -0.00011 -0.00058 D117 -0.00042 0.00000 0.00014 0.00000 0.00015 -0.00027 D118 -3.14127 -0.00000 -0.00013 0.00000 -0.00013 -3.14139 D119 3.13894 0.00000 0.00067 0.00001 0.00068 3.13961 D120 -0.00191 0.00000 0.00040 0.00001 0.00040 -0.00151 D121 0.00101 0.00000 -0.00030 0.00000 -0.00030 0.00071 D122 -3.14133 0.00000 -0.00003 0.00001 -0.00002 -3.14135 D123 -3.14152 0.00000 -0.00015 0.00001 -0.00014 3.14152 D124 -0.00068 0.00000 0.00012 0.00001 0.00014 -0.00054 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.051498 0.000006 NO RMS Displacement 0.007726 0.000004 NO Predicted change in Energy=-1.617879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751474 -1.721712 2.565216 2 9 0 -3.568758 -1.135838 1.736035 3 9 0 -7.012300 -1.111460 -1.431594 4 8 0 -0.872966 0.280263 -1.262484 5 7 0 -2.124248 2.041823 0.720209 6 7 0 1.548514 -1.019587 0.233443 7 7 0 -1.815178 2.738730 -0.395679 8 7 0 -3.472307 3.767404 0.734451 9 7 0 8.651954 0.951996 -1.666799 10 6 0 -1.560513 -0.213857 -0.140061 11 6 0 -0.888164 -1.565770 0.260083 12 6 0 -1.434789 0.802064 1.020089 13 6 0 -3.038171 -0.460378 -0.475235 14 6 0 -0.808227 -2.521753 -0.933327 15 6 0 0.477206 -1.386957 0.869588 16 6 0 -3.969005 -0.904884 0.465313 17 6 0 -3.519964 -0.249441 -1.769538 18 6 0 2.651029 -0.972334 1.058062 19 6 0 -5.304905 -1.130985 0.176157 20 6 0 -4.852243 -0.462522 -2.111160 21 6 0 -3.113040 2.666854 1.377882 22 6 0 2.404029 -1.322675 2.363257 23 6 0 -5.723691 -0.900256 -1.125873 24 6 0 3.946557 -0.565890 0.494190 25 6 0 -2.653975 3.761379 -0.343682 26 6 0 5.118338 -0.553318 1.267014 27 6 0 4.023122 -0.177695 -0.852040 28 6 0 6.328553 -0.164208 0.717343 29 6 0 5.228359 0.213173 -1.413554 30 6 0 6.391039 0.222649 -0.630053 31 6 0 7.637124 0.624588 -1.201626 32 1 0 -1.529195 -2.011834 1.026435 33 1 0 -0.376267 1.025123 1.176225 34 1 0 -1.857050 0.406371 1.943609 35 1 0 -0.154812 -2.112105 -1.704989 36 1 0 -1.800064 -2.686438 -1.362046 37 1 0 -0.407871 -3.487103 -0.612780 38 1 0 -1.068376 1.236049 -1.322101 39 1 0 -2.816190 0.084530 -2.523479 40 1 0 -5.989703 -1.474502 0.942232 41 1 0 -5.212580 -0.295338 -3.119907 42 1 0 -3.527285 2.295331 2.304852 43 1 0 3.087325 -1.366889 3.199250 44 1 0 -2.666223 4.524651 -1.109773 45 1 0 5.092586 -0.852832 2.309422 46 1 0 3.119374 -0.186578 -1.450707 47 1 0 7.227593 -0.159146 1.324256 48 1 0 5.275480 0.512124 -2.455351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437926 0.000000 3 F 8.753461 4.678937 0.000000 4 O 4.614976 4.273611 6.297374 0.000000 5 N 5.083111 3.635387 6.202137 2.932554 0.000000 6 N 2.562307 5.334582 8.721716 3.129053 4.806075 7 N 5.937184 4.757260 6.550356 2.771854 1.351448 8 N 7.163967 5.005422 6.405202 4.785862 2.189771 9 N 9.352874 12.856287 15.801330 9.557133 11.091080 10 C 3.864898 2.898764 5.674129 1.405955 2.479103 11 C 2.833085 3.090123 6.369710 2.392965 3.841138 12 C 3.679213 2.970162 6.385996 2.407916 1.449925 13 C 5.019633 2.372232 4.139110 2.420004 2.919820 14 C 3.913124 4.082497 6.381826 2.822026 5.029146 15 C 1.749982 4.145312 7.839900 3.024619 4.306554 16 C 5.230652 1.352136 3.592015 3.738357 3.485854 17 C 6.261219 3.616231 3.612990 2.746687 3.660157 18 C 2.537989 6.258764 9.979863 4.401417 5.657080 19 C 6.537300 2.333978 2.345302 4.868613 4.525404 20 C 7.406463 4.111155 2.355584 4.136015 4.661582 21 C 5.966887 3.846611 6.113349 4.205387 1.341979 22 C 1.712004 6.008535 10.154445 5.143356 5.875776 23 C 7.498446 3.590231 1.341114 4.994179 5.001983 24 C 3.979149 7.638519 11.140145 5.199008 6.611046 25 C 7.079764 5.398591 6.627452 4.016759 2.090299 26 C 4.703188 8.719229 12.439710 6.556596 7.712899 27 C 4.976475 8.077920 11.090010 4.934558 6.722231 28 C 6.078179 9.996927 13.545980 7.481921 8.735927 29 C 6.294195 9.440816 12.312137 6.103564 7.871324 30 C 6.767198 10.326733 13.493399 7.291712 8.811511 31 C 8.191849 11.717539 14.753724 8.517270 10.049198 32 H 2.766490 2.330390 6.075938 3.305072 4.108527 33 H 3.278139 3.895527 7.443295 2.597851 2.072937 34 H 3.423380 2.313318 6.346055 3.356093 2.059807 35 H 4.382740 4.944569 6.935501 2.536727 5.197632 36 H 4.781677 3.889826 5.445438 3.109782 5.176614 37 H 3.815802 4.586565 7.066301 3.851166 5.940693 38 H 5.212623 4.607597 6.391637 0.977377 2.436220 39 H 6.471905 4.494343 4.497771 2.324766 3.851142 40 H 6.938203 2.570174 2.610087 5.841316 5.230256 41 H 8.362123 5.195071 2.599125 4.755374 5.454045 42 H 5.874709 3.478246 6.141057 4.881782 2.131636 43 H 2.446241 6.818930 11.113612 6.189030 6.702645 44 H 8.012693 6.399557 7.124445 4.610197 3.131614 45 H 4.434596 8.684915 12.672425 7.044873 7.936456 46 H 4.908281 7.469105 10.173819 4.023947 6.097067 47 H 6.776556 10.848257 14.535342 8.514891 9.626322 48 H 7.117777 9.924920 12.436786 6.267382 8.196349 6 7 8 9 10 6 N 0.000000 7 N 5.082831 0.000000 8 N 6.955209 2.254205 0.000000 9 N 7.612944 10.694345 12.676365 0.000000 10 C 3.233381 2.974553 4.502240 10.391565 0.000000 11 C 2.497284 4.451753 5.945213 10.053152 1.561998 12 C 3.582922 2.428944 3.609197 10.439552 1.547208 13 C 4.674678 3.425833 4.418818 11.835271 1.535118 14 C 3.028545 5.382908 7.030810 10.104452 2.553740 15 C 1.298978 4.886432 6.494948 8.873019 2.558877 16 C 5.523580 4.319282 4.706316 12.933774 2.577757 17 C 5.504047 3.704450 4.733632 12.231500 2.548708 18 C 1.377595 5.986014 7.750166 6.865786 4.443857 19 C 6.854564 5.242127 5.259688 14.231276 3.868022 20 C 6.839384 4.734411 5.281476 13.585347 3.844808 21 C 6.052246 2.198894 1.324495 12.272975 3.607352 22 C 2.315141 6.473674 7.943125 7.775091 4.818057 23 C 7.399118 5.389980 5.506050 14.504572 4.333015 24 C 2.454473 6.701490 8.595039 5.395796 5.554639 25 C 6.391528 1.323667 1.353542 11.724645 4.127908 26 C 3.745574 7.853393 9.630755 4.833184 6.833897 27 C 2.830324 6.542136 8.617552 4.833852 5.628960 28 C 4.880021 8.717007 10.560053 3.511160 7.935676 29 C 4.215870 7.551551 9.640958 3.511552 6.920471 30 C 5.073344 8.586477 10.569425 2.592012 7.978584 31 C 6.467913 9.719319 11.706628 1.163384 9.296581 32 H 3.329517 4.967098 6.104140 10.940457 2.143459 33 H 2.962172 2.734556 4.159415 9.465565 2.161045 34 H 4.068893 3.303623 3.920161 11.125283 2.194151 35 H 2.802219 5.291664 7.178110 9.324661 2.833432 36 H 4.066565 5.510585 6.988832 11.071394 2.768445 37 H 3.260701 6.386599 7.989598 10.143816 3.502311 38 H 3.788895 1.916774 4.051672 9.730587 1.934333 39 H 5.279236 3.546031 4.960661 11.532767 2.710432 40 H 7.585120 6.080131 5.818766 15.068943 4.730572 41 H 7.581681 5.307478 5.864341 13.996166 4.714203 42 H 6.406493 3.228124 2.153179 12.880700 4.017688 43 H 3.359252 7.335813 8.687057 7.747307 5.838054 44 H 7.092730 2.103265 2.150432 11.881720 4.961492 45 H 4.110711 8.242215 9.858221 5.633546 7.118426 46 H 2.449054 5.832694 7.991192 5.652653 4.860029 47 H 5.846552 9.650263 11.412866 3.494261 8.909434 48 H 4.844174 7.712162 9.863846 3.495122 7.253854 11 12 13 14 15 11 C 0.000000 12 C 2.546183 0.000000 13 C 2.526878 2.529938 0.000000 14 C 1.531183 3.905915 3.071117 0.000000 15 C 1.505890 2.910359 3.876206 2.488092 0.000000 16 C 3.157605 3.105430 1.395947 3.815884 4.490504 17 C 3.574697 3.638081 1.397083 3.635404 4.923037 18 C 3.676251 4.454642 5.914397 4.281680 2.221023 19 C 4.438883 4.407573 2.451960 4.835835 5.829166 20 C 4.749092 4.804465 2.442767 4.688473 6.175958 21 C 4.910667 2.534163 3.635825 6.129885 5.438898 22 C 3.914201 4.588589 6.198236 4.756453 2.438817 23 C 5.074062 5.088981 2.798007 5.179585 6.532217 24 C 4.942579 5.577343 7.052470 5.335839 3.584895 25 C 5.644567 3.479056 4.241243 6.575121 6.146681 26 C 6.173900 6.696381 8.341026 6.621210 4.732126 27 C 5.223437 5.852656 7.076987 5.370581 4.123086 28 C 7.365763 7.829101 9.446982 7.695217 5.979678 29 C 6.586164 7.118073 8.346833 6.644608 5.508776 30 C 7.548349 8.018870 9.455183 7.710587 6.309768 31 C 8.922712 9.341687 10.754846 9.016396 7.720147 32 H 1.094162 2.815489 2.634206 2.149530 2.107301 33 H 2.795367 1.092979 3.466953 4.149352 2.576930 34 H 2.768093 1.089847 2.827916 4.236827 3.133416 35 H 2.167440 4.190080 3.543198 1.090974 2.748405 36 H 2.172271 4.240005 2.697163 1.093005 3.443080 37 H 2.164277 4.702954 4.012289 1.093132 2.718711 38 H 3.222727 2.410074 2.734070 3.786805 3.751331 39 H 3.766828 3.870400 2.131080 3.654204 4.952235 40 H 5.147753 5.092745 3.427711 5.609112 6.467909 41 H 5.633729 5.711003 3.427766 5.397812 7.034299 42 H 5.104325 2.873847 3.944876 6.409631 5.626293 43 H 4.948006 5.468329 7.200368 5.795449 3.498635 44 H 6.490857 4.462107 5.038998 7.289382 6.981843 45 H 6.362189 6.856216 8.603345 6.936881 4.864170 46 H 4.570485 5.274718 6.240342 4.598563 3.715607 47 H 8.305213 8.720855 10.426640 8.674849 6.876189 48 H 7.048527 7.562437 8.601360 6.966524 6.138824 16 17 18 19 20 16 C 0.000000 17 C 2.371877 0.000000 18 C 6.646860 6.826350 0.000000 19 C 1.385411 2.783678 8.006236 0.000000 20 C 2.759349 1.391789 8.161064 2.425606 0.000000 21 C 3.784543 4.310060 6.824255 4.546647 4.999123 22 C 6.662755 7.302432 1.373783 8.015474 8.568182 23 C 2.368717 2.386268 8.655097 1.387047 1.386298 24 C 7.922870 7.808555 1.470218 9.274159 9.177004 25 C 4.915057 4.343924 7.246791 5.588640 5.079144 26 C 9.129410 9.161510 2.511345 10.496079 10.527715 27 C 8.132546 7.599019 2.482454 9.432817 8.968757 28 C 10.327236 10.158008 3.780653 11.686098 11.536880 29 C 9.453660 8.767776 3.762572 10.737020 10.127278 30 C 10.478629 9.987456 4.273803 11.801585 11.361097 31 C 11.824559 11.205671 5.702411 13.133028 12.569540 32 H 2.737311 3.858324 4.307648 3.969239 4.825715 33 H 4.139817 4.492757 3.628817 5.471783 5.749291 34 H 2.892249 4.121024 4.796644 4.168340 5.115399 35 H 4.551446 3.846808 4.099546 5.569987 4.995193 36 H 3.349251 3.010492 5.348580 4.131515 3.850036 37 H 4.528997 4.637421 4.297982 5.491325 5.580831 38 H 4.023940 2.901235 4.937216 5.078957 4.222014 39 H 3.352730 1.084095 6.620791 3.867714 2.148205 40 H 2.152937 3.867051 8.656087 1.083431 3.411909 41 H 3.843413 2.165768 8.930291 3.401597 1.084142 42 H 3.717579 4.803808 7.099555 4.408052 5.372376 43 H 7.581533 8.342291 2.220521 8.923243 9.594533 44 H 5.801550 4.894499 7.949184 6.372008 5.536547 45 H 9.247480 9.548718 2.746158 10.617722 10.890065 46 H 7.377819 6.647287 2.670334 8.631748 8.003688 47 H 11.254231 11.184351 4.655864 12.622445 12.562506 48 H 9.797892 8.854951 4.629841 11.025841 10.180332 21 22 23 24 25 21 C 0.000000 22 C 6.879343 0.000000 23 C 5.080213 8.855072 0.000000 24 C 7.814695 2.538804 9.810713 0.000000 25 C 2.091055 7.665411 5.636118 7.936895 0.000000 26 C 8.839536 3.026736 11.108369 1.403740 9.034368 27 C 7.999301 3.777641 9.777394 1.403172 7.769064 28 C 9.879013 4.410551 12.214573 2.425912 9.860112 29 C 9.131901 4.959835 11.012261 2.426817 8.710085 30 C 10.016659 5.219595 12.176758 2.803785 9.716836 31 C 11.242364 6.624613 13.447760 4.232412 10.792693 32 H 4.951990 4.210972 4.843742 5.688400 6.039234 33 H 3.197792 3.827695 6.132021 4.656533 3.871068 34 H 2.647138 4.617629 5.106849 6.060359 4.137979 35 H 6.410433 4.870471 5.728557 4.903916 6.526622 36 H 6.155392 5.780322 4.317531 6.400468 6.583357 37 H 7.010839 4.631234 5.934052 5.359096 7.593280 38 H 3.676651 5.673317 5.125843 5.629871 3.138267 39 H 4.687978 7.287736 3.372932 7.433984 4.277505 40 H 5.061206 8.514523 2.162771 9.987771 6.339962 41 H 5.780376 9.441040 2.145537 9.850110 5.541736 42 H 1.081157 6.947940 5.177437 8.205083 3.150667 43 H 7.617938 1.080617 9.826415 2.949107 8.474316 44 H 3.136795 8.482961 6.227198 8.497951 1.081494 45 H 8.977097 2.729833 11.348804 2.165823 9.398889 46 H 7.415253 4.043359 8.877762 2.147261 7.081203 47 H 10.719974 5.069525 13.201823 3.408761 10.760944 48 H 9.471209 5.901753 11.168889 3.409977 8.825704 26 27 28 29 30 26 C 0.000000 27 C 2.414742 0.000000 28 C 1.384977 2.788935 0.000000 29 C 2.790171 1.385884 2.427667 0.000000 30 C 2.412624 2.411760 1.403225 1.402065 0.000000 31 C 3.718323 3.718452 2.452957 2.452819 1.428628 32 H 6.809908 6.141738 8.077961 7.521219 8.394461 33 H 5.717552 4.991518 6.824931 6.227203 7.050038 34 H 7.073530 6.537064 8.296588 7.842888 8.642248 35 H 6.250499 4.682371 7.189994 5.871149 7.032406 36 H 7.702366 6.361084 8.761273 7.603232 8.723117 37 H 6.532971 5.535623 7.628255 6.789726 7.745175 38 H 6.941238 5.304995 7.799654 6.379930 7.559681 39 H 8.816543 7.045470 9.705211 8.121776 9.400915 40 H 11.150903 10.254646 12.389789 11.586324 12.595046 41 H 11.226731 9.510796 12.163035 10.591668 11.879042 42 H 9.161807 8.549296 10.281393 9.737722 10.549068 43 H 2.918981 4.324679 4.255803 5.325278 5.301389 44 H 9.593450 8.180821 10.306782 9.000309 10.038494 45 H 1.084890 3.405056 2.129913 3.874965 3.388680 46 H 3.393576 1.084085 3.872953 2.146858 3.397753 47 H 2.146533 3.873661 1.084732 3.410449 2.159842 48 H 3.875030 2.148222 3.410627 1.084865 2.158699 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.368335 3.251889 0.000000 34 H 10.003972 2.606993 1.778890 0.000000 35 H 8.273883 3.059356 4.265282 4.748958 0.000000 36 H 10.002457 2.496659 4.716535 4.527259 1.776041 37 H 9.053988 2.474027 4.854042 4.877949 1.774142 38 H 8.727779 4.034442 2.600988 3.460525 3.491610 39 H 10.550390 4.318911 4.530535 4.580219 3.546556 40 H 13.953233 4.493545 6.149271 4.649652 6.438964 41 H 13.024629 5.805673 6.602294 6.114832 5.557306 42 H 11.820778 4.917152 3.579964 2.547224 6.846743 43 H 6.635839 5.142891 4.670205 5.400734 5.926075 44 H 11.017163 6.970069 4.766171 5.190196 7.120955 45 H 4.580928 6.843780 5.892301 7.072260 6.725805 46 H 4.596748 5.574674 4.537455 6.052914 3.806917 47 H 2.676198 8.955584 7.696953 9.123275 8.215247 48 H 2.676161 8.049646 6.737489 8.380633 6.077639 36 37 38 39 40 36 H 0.000000 37 H 1.772192 0.000000 38 H 3.990347 4.821573 0.000000 39 H 3.171704 4.712466 2.413330 0.000000 40 H 4.932703 6.133960 6.057537 4.951052 0.000000 41 H 4.522466 6.289537 4.769872 2.498542 4.300619 42 H 6.422419 7.188871 4.508115 5.357805 4.704453 43 H 6.814191 5.589569 6.669914 8.349116 9.354044 44 H 7.267303 8.338787 3.662391 4.662160 7.158637 45 H 8.021871 6.762668 7.450425 9.315810 11.183596 46 H 5.518880 4.902760 4.424665 6.037820 9.505798 47 H 9.752026 8.551475 8.818893 10.758347 13.288078 48 H 7.841520 7.189532 6.484815 8.103246 11.932921 41 42 43 44 45 41 H 0.000000 42 H 6.243380 0.000000 43 H 10.486581 7.613466 0.000000 44 H 5.810066 4.167848 9.294151 0.000000 45 H 11.661255 9.176772 2.253247 10.040286 0.000000 46 H 8.498207 8.027588 4.797527 7.468940 4.298375 47 H 13.210868 11.074901 4.702772 11.213833 2.451531 48 H 10.540067 10.165039 6.347695 8.998978 4.959800 46 47 48 46 H 0.000000 47 H 4.957684 0.000000 48 H 2.479170 4.306597 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738327 0.0624153 0.0595068 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5207947049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000034 -0.000375 0.000119 Rot= 1.000000 -0.000275 -0.000026 0.000038 Ang= -0.03 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= 41962800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1459 479. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3153 590. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20935423 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014192 -0.000007153 0.000002974 2 9 0.000002607 -0.000005243 0.000001150 3 9 0.000052186 0.000006145 0.000017688 4 8 0.000035223 0.000003204 0.000006219 5 7 0.000070308 -0.000046282 -0.000019025 6 7 0.000015224 0.000004280 -0.000026794 7 7 0.000022519 -0.000018356 -0.000009047 8 7 -0.000019999 -0.000019501 0.000016831 9 7 0.000020619 0.000012467 -0.000016643 10 6 -0.000023124 0.000046654 -0.000014738 11 6 0.000000631 -0.000048173 -0.000002034 12 6 -0.000014835 0.000023609 0.000037389 13 6 0.000003270 0.000000109 -0.000010635 14 6 0.000005392 -0.000016361 -0.000028295 15 6 -0.000009912 0.000000159 0.000035626 16 6 -0.000058491 -0.000006961 -0.000004102 17 6 -0.000012717 -0.000005818 -0.000012327 18 6 -0.000047855 -0.000023289 -0.000007784 19 6 0.000082804 -0.000000052 0.000062052 20 6 0.000010262 0.000002497 0.000014347 21 6 -0.000049572 0.000046768 -0.000000904 22 6 0.000035620 0.000011845 0.000003572 23 6 -0.000081329 0.000004868 -0.000069950 24 6 0.000029150 0.000007759 0.000016222 25 6 -0.000015830 0.000003567 0.000050398 26 6 0.000013211 -0.000010383 0.000023804 27 6 0.000002254 0.000018597 -0.000064718 28 6 0.000012788 -0.000008780 0.000034605 29 6 -0.000021777 -0.000001708 -0.000000573 30 6 0.000005559 0.000012818 -0.000034336 31 6 -0.000041944 -0.000019085 0.000036258 32 1 -0.000001286 0.000015078 -0.000007866 33 1 0.000002623 -0.000012487 -0.000010023 34 1 0.000007332 0.000012214 -0.000007748 35 1 0.000003818 0.000006570 -0.000002264 36 1 0.000010908 0.000007548 0.000005277 37 1 -0.000007573 0.000009775 0.000000894 38 1 -0.000023946 -0.000011057 0.000000660 39 1 0.000005129 0.000005478 0.000006831 40 1 -0.000015567 -0.000003121 -0.000007405 41 1 -0.000008254 0.000003943 -0.000005599 42 1 0.000010442 0.000002716 -0.000000476 43 1 0.000009331 -0.000003954 -0.000004306 44 1 0.000005659 -0.000006271 0.000005732 45 1 -0.000015454 0.000000442 -0.000010743 46 1 0.000009024 0.000001586 0.000006873 47 1 0.000002167 -0.000000625 -0.000001176 48 1 -0.000002405 0.000003963 -0.000005894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082804 RMS 0.000023678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055114 RMS 0.000013111 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.81D-07 DEPred=-1.62D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.88D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00011 0.00176 0.00344 0.00435 0.00677 Eigenvalues --- 0.00769 0.00974 0.01284 0.01430 0.01496 Eigenvalues --- 0.01768 0.01777 0.01830 0.02008 0.02050 Eigenvalues --- 0.02062 0.02124 0.02131 0.02162 0.02168 Eigenvalues --- 0.02172 0.02175 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02404 0.02460 0.02505 0.02896 0.03616 Eigenvalues --- 0.03880 0.04827 0.04922 0.05017 0.05376 Eigenvalues --- 0.05596 0.05640 0.05681 0.05954 0.06021 Eigenvalues --- 0.06715 0.07894 0.08734 0.09390 0.12848 Eigenvalues --- 0.14976 0.15718 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16036 Eigenvalues --- 0.16103 0.16110 0.16243 0.16281 0.17090 Eigenvalues --- 0.17665 0.18899 0.19665 0.21997 0.22128 Eigenvalues --- 0.22585 0.22793 0.23473 0.23986 0.24035 Eigenvalues --- 0.24352 0.24741 0.24929 0.24975 0.25015 Eigenvalues --- 0.25031 0.25504 0.25804 0.26118 0.26430 Eigenvalues --- 0.27509 0.28168 0.29144 0.29718 0.30999 Eigenvalues --- 0.31930 0.32533 0.33051 0.33912 0.34434 Eigenvalues --- 0.34481 0.34497 0.34616 0.34799 0.35209 Eigenvalues --- 0.35400 0.35402 0.35476 0.35479 0.35542 Eigenvalues --- 0.35586 0.35633 0.35883 0.35911 0.36068 Eigenvalues --- 0.36904 0.40572 0.41573 0.41929 0.42336 Eigenvalues --- 0.42819 0.43555 0.44860 0.45304 0.46293 Eigenvalues --- 0.46558 0.46686 0.47358 0.47515 0.47599 Eigenvalues --- 0.47999 0.48629 0.49091 0.51871 0.52166 Eigenvalues --- 0.53514 0.53655 0.55860 0.58347 0.61945 Eigenvalues --- 0.63945 0.79833 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.54470718D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.29824 0.89680 -1.51868 0.32364 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00706693 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00003973 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30699 0.00001 -0.00023 0.00008 -0.00015 3.30683 R2 3.23522 0.00002 0.00002 0.00001 0.00003 3.23525 R3 2.55517 0.00000 -0.00005 0.00002 -0.00002 2.55514 R4 2.53434 -0.00006 0.00006 -0.00007 -0.00000 2.53433 R5 2.65687 -0.00000 0.00010 -0.00005 0.00005 2.65692 R6 1.84697 -0.00001 0.00003 -0.00003 0.00000 1.84698 R7 2.55387 -0.00002 0.00008 -0.00002 0.00006 2.55392 R8 2.73996 -0.00004 0.00003 -0.00008 -0.00004 2.73992 R9 2.53597 0.00005 -0.00005 0.00005 0.00000 2.53597 R10 2.45471 0.00002 0.00001 0.00000 0.00002 2.45473 R11 2.60328 -0.00001 -0.00002 0.00001 -0.00002 2.60326 R12 2.50137 0.00002 0.00001 0.00001 0.00003 2.50139 R13 2.50293 -0.00004 0.00001 -0.00003 -0.00002 2.50291 R14 2.55782 -0.00000 -0.00006 0.00002 -0.00004 2.55778 R15 2.19848 0.00003 -0.00002 0.00001 -0.00001 2.19847 R16 2.95175 0.00003 -0.00006 0.00007 0.00000 2.95175 R17 2.92380 0.00002 -0.00000 0.00002 0.00001 2.92381 R18 2.90095 0.00002 0.00004 0.00000 0.00005 2.90100 R19 2.89352 0.00001 0.00005 -0.00000 0.00004 2.89356 R20 2.84572 0.00000 0.00004 -0.00000 0.00004 2.84575 R21 2.06767 -0.00001 0.00001 -0.00001 -0.00000 2.06766 R22 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R23 2.05951 -0.00002 0.00002 -0.00002 0.00000 2.05951 R24 2.63796 0.00002 0.00008 -0.00001 0.00007 2.63802 R25 2.64010 0.00001 -0.00007 0.00003 -0.00004 2.64006 R26 2.06164 0.00000 -0.00001 0.00001 -0.00001 2.06164 R27 2.06548 -0.00001 0.00001 -0.00002 -0.00000 2.06548 R28 2.06572 -0.00001 0.00000 -0.00001 -0.00001 2.06571 R29 2.61805 -0.00004 -0.00001 -0.00004 -0.00004 2.61800 R30 2.63010 0.00000 0.00005 -0.00002 0.00004 2.63014 R31 2.04864 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59607 -0.00000 0.00004 -0.00002 0.00002 2.59610 R33 2.77831 0.00002 0.00007 -0.00000 0.00007 2.77838 R34 2.62114 0.00005 0.00000 0.00004 0.00005 2.62118 R35 2.04739 0.00001 0.00000 0.00001 0.00001 2.04739 R36 2.61972 -0.00000 -0.00006 0.00002 -0.00004 2.61968 R37 2.04873 0.00001 -0.00001 0.00001 0.00000 2.04874 R38 2.04309 -0.00001 0.00001 -0.00001 0.00000 2.04309 R39 2.04207 0.00000 -0.00003 0.00001 -0.00002 2.04205 R40 2.65269 0.00000 0.00003 -0.00001 0.00002 2.65270 R41 2.65161 0.00004 0.00001 0.00003 0.00004 2.65165 R42 2.04373 -0.00000 0.00001 -0.00000 0.00000 2.04373 R43 2.61723 -0.00001 -0.00005 0.00001 -0.00004 2.61719 R44 2.05015 -0.00001 0.00002 -0.00001 0.00001 2.05015 R45 2.61894 -0.00002 0.00000 -0.00002 -0.00001 2.61893 R46 2.04862 -0.00001 -0.00002 -0.00001 -0.00003 2.04859 R47 2.65171 0.00003 0.00001 0.00002 0.00003 2.65174 R48 2.04985 0.00000 0.00001 -0.00000 0.00001 2.04985 R49 2.64952 0.00002 -0.00004 0.00002 -0.00002 2.64950 R50 2.05010 0.00001 0.00002 -0.00000 0.00001 2.05011 R51 2.69972 -0.00003 0.00002 -0.00003 -0.00001 2.69970 A1 1.56319 -0.00001 0.00005 -0.00002 0.00003 1.56322 A2 1.86984 -0.00002 0.00001 -0.00004 -0.00003 1.86981 A3 2.09781 0.00001 -0.00002 -0.00000 -0.00002 2.09779 A4 1.91026 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27477 -0.00001 0.00001 -0.00001 0.00000 2.27477 A6 1.95692 -0.00001 0.00004 -0.00003 0.00001 1.95693 A7 1.79368 -0.00002 0.00001 -0.00003 -0.00002 1.79367 A8 1.79185 -0.00002 0.00009 -0.00004 0.00005 1.79190 A9 1.87360 0.00000 -0.00003 0.00003 -0.00000 1.87360 A10 1.90510 0.00000 -0.00001 -0.00004 -0.00005 1.90505 A11 1.93141 -0.00000 0.00000 -0.00001 -0.00001 1.93140 A12 1.91903 -0.00002 0.00005 -0.00004 0.00001 1.91904 A13 1.90845 -0.00000 0.00006 -0.00001 0.00006 1.90850 A14 1.92557 0.00002 -0.00007 0.00007 0.00001 1.92557 A15 1.94247 0.00002 -0.00003 0.00004 0.00001 1.94249 A16 1.97272 -0.00001 0.00009 -0.00005 0.00004 1.97276 A17 1.85468 -0.00001 0.00008 -0.00010 -0.00001 1.85467 A18 1.92012 -0.00001 0.00010 -0.00006 0.00005 1.92017 A19 1.89859 0.00001 -0.00008 0.00008 0.00001 1.89859 A20 1.87142 0.00001 -0.00020 0.00009 -0.00011 1.87132 A21 1.94735 -0.00000 0.00010 -0.00009 0.00001 1.94736 A22 1.89185 0.00001 -0.00001 0.00002 0.00001 1.89186 A23 1.87703 -0.00001 -0.00006 0.00005 -0.00001 1.87701 A24 1.89633 -0.00001 0.00002 -0.00007 -0.00005 1.89628 A25 1.94498 0.00001 -0.00006 0.00008 0.00002 1.94500 A26 1.90528 0.00000 0.00000 0.00002 0.00003 1.90531 A27 2.14823 0.00000 -0.00012 0.00005 -0.00006 2.14817 A28 2.10595 -0.00000 0.00006 -0.00003 0.00003 2.10598 A29 2.02899 -0.00000 0.00006 -0.00002 0.00004 2.02902 A30 1.92636 -0.00000 -0.00002 -0.00000 -0.00003 1.92633 A31 1.93094 -0.00000 -0.00004 -0.00000 -0.00004 1.93090 A32 1.91977 -0.00001 0.00004 -0.00003 0.00001 1.91977 A33 1.89930 0.00000 -0.00002 0.00002 -0.00000 1.89930 A34 1.89616 0.00001 0.00003 0.00001 0.00005 1.89620 A35 1.89052 0.00001 0.00001 0.00001 0.00001 1.89054 A36 1.98161 0.00001 -0.00000 0.00001 0.00001 1.98162 A37 2.10780 0.00003 -0.00013 0.00007 -0.00005 2.10774 A38 2.19338 -0.00004 0.00013 -0.00008 0.00005 2.19343 A39 2.08312 -0.00000 0.00002 -0.00001 0.00001 2.08314 A40 2.04171 0.00000 0.00004 -0.00001 0.00003 2.04175 A41 2.15835 0.00000 -0.00006 0.00002 -0.00004 2.15830 A42 2.13459 0.00000 -0.00002 0.00001 -0.00001 2.13458 A43 2.05661 -0.00001 -0.00002 -0.00002 -0.00005 2.05657 A44 2.09195 0.00001 0.00004 0.00001 0.00005 2.09201 A45 1.99991 0.00002 -0.00005 0.00003 -0.00002 1.99989 A46 2.07731 0.00003 -0.00004 0.00008 0.00004 2.07735 A47 2.20597 -0.00005 0.00009 -0.00011 -0.00002 2.20594 A48 2.04869 0.00001 -0.00000 0.00001 0.00001 2.04870 A49 2.11022 0.00001 -0.00002 0.00005 0.00003 2.11025 A50 2.12427 -0.00002 0.00003 -0.00006 -0.00004 2.12424 A51 2.06647 -0.00000 -0.00003 0.00001 -0.00002 2.06646 A52 2.12109 0.00001 -0.00000 0.00001 0.00001 2.12110 A53 2.09562 -0.00000 0.00003 -0.00003 0.00000 2.09563 A54 1.92707 0.00001 -0.00005 0.00002 -0.00002 1.92705 A55 2.14414 -0.00001 0.00011 -0.00005 0.00006 2.14421 A56 2.21195 -0.00001 -0.00007 0.00003 -0.00004 2.21191 A57 1.92311 -0.00001 -0.00004 0.00001 -0.00003 1.92308 A58 2.10547 0.00001 -0.00010 0.00002 -0.00008 2.10539 A59 2.25460 -0.00001 0.00014 -0.00003 0.00011 2.25471 A60 2.06905 -0.00000 -0.00005 0.00001 -0.00004 2.06901 A61 2.08485 0.00001 -0.00000 0.00002 0.00002 2.08487 A62 2.12928 -0.00001 0.00005 -0.00003 0.00002 2.12930 A63 2.12574 -0.00005 0.00012 -0.00012 -0.00000 2.12574 A64 2.08579 0.00002 -0.00003 0.00007 0.00004 2.08583 A65 2.07165 0.00002 -0.00010 0.00005 -0.00004 2.07161 A66 2.00187 0.00003 -0.00005 0.00004 -0.00001 2.00186 A67 2.12305 -0.00002 0.00002 -0.00004 -0.00002 2.12303 A68 2.15825 -0.00001 0.00004 -0.00000 0.00003 2.15828 A69 2.10998 -0.00001 0.00003 -0.00001 0.00002 2.11000 A70 2.10215 -0.00001 0.00018 -0.00008 0.00010 2.10225 A71 2.07105 0.00002 -0.00021 0.00009 -0.00012 2.07093 A72 2.11088 -0.00002 0.00005 -0.00003 0.00001 2.11089 A73 2.07381 0.00001 -0.00000 0.00001 0.00001 2.07382 A74 2.09850 0.00001 -0.00004 0.00002 -0.00002 2.09848 A75 2.09146 -0.00002 0.00007 -0.00004 0.00003 2.09149 A76 2.09842 0.00001 -0.00005 0.00003 -0.00002 2.09840 A77 2.09330 0.00001 -0.00002 0.00001 -0.00001 2.09329 A78 2.09054 -0.00001 0.00005 -0.00002 0.00003 2.09058 A79 2.09968 0.00000 -0.00007 0.00001 -0.00005 2.09963 A80 2.09296 0.00001 0.00002 0.00000 0.00002 2.09298 A81 2.09185 0.00002 -0.00010 0.00005 -0.00005 2.09180 A82 2.09506 -0.00002 0.00006 -0.00004 0.00002 2.09508 A83 2.09628 -0.00000 0.00004 -0.00001 0.00002 2.09630 A84 3.14136 0.00001 0.00001 0.00002 0.00003 3.14139 A85 3.14144 -0.00000 0.00008 -0.00007 0.00001 3.14145 D1 0.00679 0.00000 0.00001 0.00004 0.00005 0.00684 D2 3.12010 0.00000 0.00012 0.00009 0.00021 3.12031 D3 -0.00368 -0.00000 0.00019 -0.00007 0.00011 -0.00356 D4 3.13747 0.00000 0.00139 -0.00002 0.00137 3.13884 D5 -2.80255 -0.00001 -0.00008 -0.00003 -0.00011 -2.80266 D6 -0.72314 -0.00003 -0.00004 -0.00009 -0.00013 -0.72327 D7 1.39920 -0.00001 -0.00013 -0.00004 -0.00017 1.39903 D8 3.11477 -0.00000 -0.00021 -0.00023 -0.00044 3.11433 D9 -0.00141 0.00000 0.00003 0.00006 0.00010 -0.00131 D10 -0.98122 0.00000 -0.00002 -0.00021 -0.00023 -0.98145 D11 1.10619 -0.00001 0.00005 -0.00034 -0.00029 1.10590 D12 -3.11919 -0.00000 0.00002 -0.00028 -0.00026 -3.11945 D13 2.12893 -0.00000 -0.00032 -0.00058 -0.00090 2.12803 D14 -2.06685 -0.00001 -0.00024 -0.00071 -0.00095 -2.06780 D15 -0.00905 -0.00001 -0.00027 -0.00065 -0.00092 -0.00997 D16 -0.00363 0.00000 -0.00005 -0.00006 -0.00011 -0.00374 D17 -3.13860 0.00000 0.00011 -0.00002 0.00009 -3.13851 D18 -3.11640 0.00001 0.00022 0.00027 0.00050 -3.11590 D19 0.03181 0.00001 0.00038 0.00032 0.00070 0.03251 D20 -0.00786 -0.00000 -0.00021 0.00001 -0.00021 -0.00807 D21 -3.11954 -0.00000 -0.00032 -0.00005 -0.00037 -3.11991 D22 0.00502 -0.00000 0.00037 -0.00007 0.00030 0.00532 D23 -3.13555 -0.00000 -0.00036 -0.00004 -0.00040 -3.13595 D24 0.00608 -0.00001 -0.00000 -0.00005 -0.00005 0.00603 D25 -3.14020 0.00000 -0.00002 -0.00004 -0.00006 -3.14026 D26 0.00681 -0.00001 0.00004 0.00003 0.00007 0.00689 D27 3.14147 -0.00001 -0.00012 -0.00002 -0.00014 3.14133 D28 -0.00819 0.00001 -0.00002 0.00001 -0.00001 -0.00820 D29 3.13820 0.00000 -0.00001 -0.00000 -0.00001 3.13820 D30 -0.92303 0.00000 0.00047 -0.00022 0.00025 -0.92278 D31 1.24801 -0.00000 0.00065 -0.00030 0.00035 1.24836 D32 -2.98729 -0.00000 0.00052 -0.00028 0.00024 -2.98705 D33 -2.99347 0.00001 0.00047 -0.00016 0.00031 -2.99317 D34 -0.82244 0.00000 0.00066 -0.00024 0.00042 -0.82202 D35 1.22545 0.00000 0.00052 -0.00022 0.00030 1.22575 D36 1.17308 0.00000 0.00048 -0.00022 0.00026 1.17334 D37 -2.93907 -0.00001 0.00067 -0.00030 0.00037 -2.93870 D38 -0.89119 -0.00001 0.00054 -0.00028 0.00025 -0.89093 D39 1.15635 0.00001 0.00007 0.00015 0.00022 1.15657 D40 -0.92840 0.00000 0.00001 0.00022 0.00023 -0.92817 D41 -3.02833 0.00000 0.00002 0.00020 0.00022 -3.02811 D42 -3.07587 0.00000 0.00005 0.00013 0.00019 -3.07568 D43 1.12256 -0.00000 -0.00001 0.00021 0.00020 1.12276 D44 -0.97736 -0.00000 0.00001 0.00018 0.00019 -0.97717 D45 -0.96952 0.00000 0.00012 0.00014 0.00026 -0.96926 D46 -3.05427 -0.00000 0.00006 0.00022 0.00028 -3.05400 D47 1.12898 -0.00000 0.00007 0.00019 0.00027 1.12925 D48 -3.09951 -0.00000 0.00020 0.00000 0.00021 -3.09931 D49 0.04702 -0.00000 -0.00001 0.00006 0.00006 0.04708 D50 1.12339 -0.00000 0.00020 -0.00002 0.00018 1.12358 D51 -2.01326 -0.00000 -0.00000 0.00004 0.00003 -2.01322 D52 -0.98927 0.00001 0.00014 -0.00001 0.00013 -0.98914 D53 2.15726 0.00001 -0.00006 0.00005 -0.00002 2.15725 D54 1.12728 -0.00000 0.00033 0.00009 0.00043 1.12771 D55 -0.97590 -0.00000 0.00040 0.00007 0.00047 -0.97543 D56 -3.06385 0.00000 0.00039 0.00008 0.00047 -3.06338 D57 -1.07313 0.00001 0.00015 0.00017 0.00033 -1.07280 D58 3.10688 0.00001 0.00022 0.00015 0.00037 3.10725 D59 1.01892 0.00001 0.00021 0.00016 0.00037 1.01930 D60 -3.11826 -0.00000 0.00037 0.00005 0.00042 -3.11783 D61 1.06175 -0.00000 0.00044 0.00003 0.00047 1.06222 D62 -1.02621 -0.00000 0.00043 0.00004 0.00047 -1.02574 D63 1.93425 -0.00001 0.00052 -0.00054 -0.00002 1.93423 D64 -1.23926 -0.00001 0.00064 -0.00048 0.00016 -1.23910 D65 -2.16575 -0.00001 0.00063 -0.00057 0.00007 -2.16568 D66 0.94393 -0.00001 0.00075 -0.00051 0.00024 0.94417 D67 -0.10377 0.00000 0.00049 -0.00045 0.00004 -0.10374 D68 3.00590 0.00000 0.00061 -0.00039 0.00022 3.00612 D69 -0.00114 -0.00000 -0.00010 0.00001 -0.00009 -0.00123 D70 3.14139 0.00000 -0.00018 0.00006 -0.00012 3.14127 D71 3.13571 -0.00000 0.00010 -0.00004 0.00006 3.13576 D72 -0.00495 0.00000 0.00002 0.00001 0.00003 -0.00492 D73 3.14118 -0.00000 0.00015 -0.00004 0.00011 3.14129 D74 0.00795 -0.00000 0.00017 -0.00007 0.00010 0.00804 D75 0.00421 0.00000 -0.00005 0.00001 -0.00003 0.00418 D76 -3.12903 -0.00000 -0.00003 -0.00002 -0.00004 -3.12907 D77 -3.13854 0.00000 -0.00007 0.00003 -0.00004 -3.13858 D78 0.00308 0.00000 -0.00008 0.00004 -0.00004 0.00304 D79 0.00214 -0.00000 0.00000 -0.00002 -0.00001 0.00213 D80 -3.13943 -0.00000 -0.00000 -0.00001 -0.00001 -3.13944 D81 -0.00079 -0.00000 0.00005 -0.00002 0.00002 -0.00077 D82 -3.14098 -0.00000 -0.00000 -0.00000 -0.00001 -3.14099 D83 3.13228 0.00000 0.00003 0.00001 0.00003 3.13231 D84 -0.00791 0.00000 -0.00002 0.00003 0.00000 -0.00791 D85 0.00018 0.00000 -0.00035 0.00010 -0.00026 -0.00008 D86 -3.14092 -0.00000 -0.00168 0.00003 -0.00165 3.14062 D87 3.14066 0.00000 0.00044 0.00006 0.00051 3.14117 D88 -0.00043 -0.00000 -0.00089 -0.00000 -0.00089 -0.00132 D89 -3.09249 -0.00000 -0.01217 -0.00003 -0.01220 -3.10469 D90 0.04973 -0.00000 -0.01208 -0.00009 -0.01217 0.03756 D91 0.05026 -0.00000 -0.01300 0.00000 -0.01299 0.03726 D92 -3.09071 -0.00000 -0.01291 -0.00005 -0.01296 -3.10367 D93 -3.14141 -0.00000 0.00004 -0.00002 0.00002 -3.14140 D94 0.00164 0.00000 -0.00001 0.00001 0.00000 0.00164 D95 0.00015 -0.00000 0.00004 -0.00003 0.00002 0.00017 D96 -3.13998 0.00000 -0.00000 0.00000 0.00000 -3.13998 D97 3.14079 0.00000 -0.00006 0.00004 -0.00002 3.14077 D98 -0.00228 0.00000 -0.00002 0.00001 -0.00001 -0.00229 D99 -0.00219 0.00000 -0.00001 0.00002 0.00001 -0.00218 D100 3.13792 -0.00000 0.00003 -0.00001 0.00002 3.13795 D101 -3.13913 -0.00000 -0.00064 -0.00005 -0.00069 -3.13982 D102 0.00611 -0.00000 -0.00156 -0.00010 -0.00166 0.00445 D103 0.00184 -0.00000 -0.00073 0.00000 -0.00072 0.00112 D104 -3.13610 -0.00000 -0.00165 -0.00004 -0.00169 -3.13779 D105 3.13960 0.00000 0.00051 0.00007 0.00058 3.14017 D106 -0.00052 0.00000 0.00036 0.00004 0.00040 -0.00011 D107 -0.00139 0.00000 0.00059 0.00001 0.00061 -0.00078 D108 -3.14151 -0.00000 0.00045 -0.00001 0.00043 -3.14107 D109 -0.00102 -0.00000 0.00037 -0.00003 0.00034 -0.00068 D110 -3.14090 -0.00000 -0.00010 -0.00002 -0.00012 -3.14102 D111 3.13698 0.00000 0.00128 0.00002 0.00130 3.13828 D112 -0.00289 0.00000 0.00081 0.00002 0.00083 -0.00206 D113 0.00013 -0.00000 -0.00011 -0.00001 -0.00012 0.00001 D114 -3.14067 -0.00000 -0.00024 -0.00003 -0.00027 -3.14095 D115 3.14023 0.00000 0.00004 0.00002 0.00006 3.14028 D116 -0.00058 0.00000 -0.00010 -0.00000 -0.00010 -0.00068 D117 -0.00027 0.00000 0.00013 0.00003 0.00016 -0.00011 D118 -3.14139 0.00000 -0.00012 0.00004 -0.00008 -3.14147 D119 3.13961 0.00000 0.00060 0.00002 0.00062 3.14023 D120 -0.00151 0.00000 0.00035 0.00003 0.00039 -0.00112 D121 0.00071 -0.00000 -0.00026 -0.00001 -0.00027 0.00044 D122 -3.14135 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D123 3.14152 0.00000 -0.00012 0.00001 -0.00012 3.14141 D124 -0.00054 0.00000 0.00012 -0.00001 0.00012 -0.00042 Item Value Threshold Converged? Maximum Force 0.000055 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.046978 0.000006 NO RMS Displacement 0.007069 0.000004 NO Predicted change in Energy=-1.175333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751437 -1.724807 2.562868 2 9 0 -3.568271 -1.137206 1.735358 3 9 0 -7.012903 -1.108911 -1.431029 4 8 0 -0.873301 0.281825 -1.262518 5 7 0 -2.124083 2.041090 0.722646 6 7 0 1.548589 -1.019487 0.232160 7 7 0 -1.815400 2.739417 -0.392497 8 7 0 -3.473027 3.765928 0.738833 9 7 0 8.653152 0.950175 -1.666232 10 6 0 -1.560534 -0.213560 -0.140429 11 6 0 -0.888094 -1.565941 0.257981 12 6 0 -1.434367 0.801085 1.020799 13 6 0 -3.038337 -0.459587 -0.475438 14 6 0 -0.808211 -2.520470 -0.936625 15 6 0 0.477282 -1.387876 0.867736 16 6 0 -3.968924 -0.904902 0.465023 17 6 0 -3.520528 -0.247189 -1.769328 18 6 0 2.650977 -0.972877 1.056971 19 6 0 -5.304941 -1.130445 0.176079 20 6 0 -4.852982 -0.459675 -2.110716 21 6 0 -3.113243 2.664821 1.381000 22 6 0 2.403950 -1.325149 2.361653 23 6 0 -5.724138 -0.898270 -1.125587 24 6 0 3.946631 -0.565922 0.493664 25 6 0 -2.654724 3.761589 -0.339300 26 6 0 5.115572 -0.540167 1.270468 27 6 0 4.026255 -0.190672 -0.856079 28 6 0 6.326061 -0.151605 0.721069 29 6 0 5.231798 0.199636 -1.417308 30 6 0 6.391711 0.221788 -0.629988 31 6 0 7.638093 0.623200 -1.201266 32 1 0 -1.529041 -2.012968 1.023840 33 1 0 -0.375784 1.024055 1.176628 34 1 0 -1.856140 0.404336 1.944089 35 1 0 -0.154533 -2.110023 -1.707634 36 1 0 -1.800023 -2.684275 -1.365729 37 1 0 -0.408237 -3.486349 -0.617211 38 1 0 -1.068804 1.237662 -1.321031 39 1 0 -2.816918 0.087470 -2.523119 40 1 0 -5.989574 -1.474637 0.942004 41 1 0 -5.213657 -0.291352 -3.119156 42 1 0 -3.527265 2.292132 2.307603 43 1 0 3.087332 -1.371573 3.197440 44 1 0 -2.667347 4.525740 -1.104511 45 1 0 5.087299 -0.827972 2.316110 46 1 0 3.124675 -0.209337 -1.457752 47 1 0 7.222843 -0.136190 1.331148 48 1 0 5.281271 0.488260 -2.461912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437332 0.000000 3 F 8.753028 4.678921 0.000000 4 O 4.615184 4.273614 6.297401 0.000000 5 N 5.083012 3.634946 6.201725 2.932635 0.000000 6 N 2.562250 5.334390 8.722004 3.129381 4.805853 7 N 5.937350 4.756945 6.549979 2.772047 1.351477 8 N 7.163893 5.004283 6.403364 4.785703 2.189744 9 N 9.352964 12.856561 15.802546 9.558399 11.092594 10 C 3.864827 2.898742 5.674119 1.405980 2.479099 11 C 2.832984 3.090276 6.369845 2.392985 3.841127 12 C 3.679109 2.970036 6.385891 2.407896 1.449902 13 C 5.019409 2.372260 4.139077 2.420035 2.919701 14 C 3.913058 4.082995 6.382409 2.821932 5.029168 15 C 1.749901 4.145130 7.839963 3.024890 4.306502 16 C 5.230201 1.352124 3.591997 3.738396 3.485496 17 C 6.261067 3.616246 3.612990 2.746730 3.660085 18 C 2.537987 6.258295 9.979941 4.401686 5.656586 19 C 6.536799 2.333971 2.345292 4.868625 4.524957 20 C 7.406244 4.111182 2.355576 4.136077 4.661402 21 C 5.966690 3.845520 6.111948 4.205259 1.341979 22 C 1.712020 6.007910 10.154226 5.143671 5.875456 23 C 7.498061 3.590245 1.341112 4.994196 5.001620 24 C 3.979182 7.638188 11.140497 5.199480 6.610787 25 C 7.079905 5.397867 6.626264 4.016785 2.090318 26 C 4.703121 8.716749 12.438708 6.554257 7.705556 27 C 4.976666 8.080117 11.092193 4.939037 6.730512 28 C 6.078126 9.994898 13.545328 7.480193 8.729996 29 C 6.294356 9.442863 12.314430 6.107613 7.879044 30 C 6.767293 10.326808 13.494299 7.292742 8.812390 31 C 8.191940 11.717738 14.754819 8.518457 10.050469 32 H 2.766265 2.330595 6.075890 3.305072 4.108549 33 H 3.278495 3.895536 7.443170 2.597665 2.072923 34 H 3.422805 2.313290 6.346144 3.356086 2.059776 35 H 4.382505 4.945116 6.936568 2.536866 5.197800 36 H 4.781673 3.890613 5.446113 3.109215 5.176428 37 H 3.815858 4.586815 7.066550 3.851213 5.940701 38 H 5.212885 4.607477 6.391464 0.977379 2.436335 39 H 6.471844 4.494329 4.497809 2.324766 3.851188 40 H 6.937651 2.570210 2.610028 5.841346 5.229768 41 H 8.361969 5.195101 2.599127 4.755453 5.453916 42 H 5.874372 3.476996 6.139555 4.881662 2.131673 43 H 2.446194 6.818333 11.113346 6.189633 6.702963 44 H 8.012933 6.398865 7.123185 4.610248 3.131633 45 H 4.434513 8.680540 12.670235 7.040381 7.923046 46 H 4.908594 7.473447 10.177447 4.032761 6.112938 47 H 6.776425 10.844979 14.533832 8.511720 9.616436 48 H 7.117969 9.928424 12.440273 6.273748 8.209260 6 7 8 9 10 6 N 0.000000 7 N 5.082910 0.000000 8 N 6.955109 2.254187 0.000000 9 N 7.613034 10.696465 12.679000 0.000000 10 C 3.233417 2.974654 4.501895 10.392389 0.000000 11 C 2.497339 4.451868 5.944908 10.053299 1.561999 12 C 3.582522 2.428934 3.609145 10.440326 1.547215 13 C 4.674834 3.425796 4.417961 11.836230 1.535142 14 C 3.028781 5.383021 7.030448 10.104212 2.553772 15 C 1.298986 4.886628 6.494864 8.873124 2.558928 16 C 5.523614 4.319036 4.705054 12.934465 2.577765 17 C 5.504394 3.704449 4.732677 12.232858 2.548730 18 C 1.377586 5.985867 7.749897 6.865863 4.443777 19 C 6.854658 5.241756 5.258047 14.232058 3.868002 20 C 6.839779 4.734277 5.280144 13.586792 3.844843 21 C 6.051994 2.198921 1.324485 12.274922 3.607039 22 C 2.315127 6.473712 7.943014 7.775185 4.818005 23 C 7.399373 5.389659 5.504389 14.505706 4.333008 24 C 2.454528 6.701608 8.595136 5.395836 5.554737 25 C 6.391642 1.323681 1.353518 11.727441 4.127785 26 C 3.745824 7.845986 9.622325 4.833198 6.831376 27 C 2.830199 6.551737 8.627726 4.833845 5.632485 28 C 4.880214 8.710994 10.553175 3.511194 7.933750 29 C 4.215807 7.560669 9.650977 3.511544 6.923650 30 C 5.073449 8.587870 10.571076 2.592001 7.979185 31 C 6.468013 9.721163 11.708874 1.163380 9.297327 32 H 3.329500 4.967210 6.103765 10.940465 2.143451 33 H 2.961637 2.734431 4.159621 9.466203 2.161010 34 H 4.068188 3.303619 3.920110 11.125538 2.194172 35 H 2.802266 5.291987 7.178050 9.324261 2.833644 36 H 4.066691 5.510341 6.988079 11.071062 2.768240 37 H 3.261290 6.386765 7.989200 10.143568 3.502322 38 H 3.789178 1.916990 4.051599 9.732330 1.934338 39 H 5.279637 3.546183 4.960026 11.534341 2.710412 40 H 7.585179 6.079710 5.817027 15.069573 4.730578 41 H 7.582182 5.307389 5.863052 13.997885 4.714252 42 H 6.406135 3.228171 2.153150 12.882344 4.017385 43 H 3.359252 7.336529 8.687748 7.747527 5.838237 44 H 7.092979 2.103266 2.150431 11.885028 4.961396 45 H 4.111203 8.228612 9.842302 5.633486 7.113773 46 H 2.448712 5.851005 8.009831 5.652610 4.866882 47 H 5.846806 9.640016 11.400834 3.494319 8.906135 48 H 4.843990 7.727414 9.880567 3.495147 7.258935 11 12 13 14 15 11 C 0.000000 12 C 2.546197 0.000000 13 C 2.526948 2.529968 0.000000 14 C 1.531205 3.905932 3.071383 0.000000 15 C 1.505909 2.910221 3.876263 2.488168 0.000000 16 C 3.157745 3.105360 1.395983 3.816384 4.490456 17 C 3.574745 3.638098 1.397059 3.635639 4.923187 18 C 3.676293 4.454019 5.914392 4.281991 2.221032 19 C 4.439021 4.407460 2.451943 4.836411 5.829132 20 C 4.749199 4.804460 2.442760 4.688874 6.176120 21 C 4.910378 2.534143 3.635092 6.129584 5.438719 22 C 3.914201 4.588185 6.198126 4.756617 2.438805 23 C 5.074186 5.088901 2.797975 5.180113 6.532279 24 C 4.942687 5.576892 7.052676 5.336151 3.584957 25 C 5.644494 3.479041 4.240756 6.575004 6.146820 26 C 6.174249 6.690515 8.339119 6.624504 4.732286 27 C 5.223344 5.858724 7.079948 5.367169 4.123111 28 C 7.366059 7.824430 9.445550 7.697876 5.979806 29 C 6.586117 7.123473 8.349660 6.641667 5.508815 30 C 7.548511 8.019238 9.455895 7.710569 6.309886 31 C 8.922870 9.342310 10.755715 9.016249 7.720259 32 H 1.094160 2.815647 2.634160 2.149553 2.107236 33 H 2.795435 1.092976 3.466944 4.149276 2.576926 34 H 2.768044 1.089847 2.828084 4.236881 3.132957 35 H 2.167436 4.190092 3.543807 1.090970 2.748312 36 H 2.172262 4.239925 2.697272 1.093003 3.443129 37 H 2.164299 4.702990 4.012333 1.093127 2.718970 38 H 3.222751 2.410063 2.733996 3.786718 3.751604 39 H 3.766783 3.870407 2.131032 3.654206 4.952404 40 H 5.147943 5.092644 3.427721 5.609772 6.467865 41 H 5.633838 5.711014 3.427764 5.398182 7.034520 42 H 5.104008 2.873901 3.944150 6.409322 5.626018 43 H 4.947950 5.468452 7.200386 5.795318 3.498591 44 H 6.490817 4.462089 5.038536 7.289283 6.982071 45 H 6.362846 6.845713 8.599674 6.942756 4.864517 46 H 4.570167 5.286684 6.245820 4.591350 3.715580 47 H 8.305611 8.713328 10.424018 8.679022 6.876341 48 H 7.048307 7.571455 8.605833 6.961376 6.138791 16 17 18 19 20 16 C 0.000000 17 C 2.371914 0.000000 18 C 6.646662 6.826571 0.000000 19 C 1.385388 2.783681 8.006087 0.000000 20 C 2.759388 1.391808 8.161313 2.425620 0.000000 21 C 3.783401 4.309321 6.823787 4.545263 4.998125 22 C 6.662382 7.302496 1.373795 8.015089 8.568209 23 C 2.368725 2.386253 8.655153 1.387071 1.386275 24 C 7.922862 7.809046 1.470255 9.274219 9.177542 25 C 4.914285 4.343374 7.246737 5.587599 5.078319 26 C 9.127423 9.160154 2.511384 10.494437 10.526679 27 C 8.135006 7.602050 2.482538 9.435028 8.971473 28 C 10.325683 10.157093 3.780682 11.684834 11.536244 29 C 9.456028 8.770792 3.762643 10.739221 10.130069 30 C 10.479086 9.988519 4.273891 11.802116 11.362221 31 C 11.825163 11.206922 5.702493 13.133716 12.570866 32 H 2.737355 3.858210 4.307602 3.969253 4.825634 33 H 4.139797 4.492676 3.628131 5.471706 5.749208 34 H 2.892334 4.121182 4.795602 4.168410 5.115567 35 H 4.552179 3.847581 4.099638 5.570875 4.996153 36 H 3.349919 3.010386 5.348810 4.132314 3.850248 37 H 4.529194 4.637445 4.298746 5.491568 5.580957 38 H 4.023837 2.901155 4.937423 5.078792 4.221914 39 H 3.352748 1.084096 6.621122 3.867719 2.148256 40 H 2.152936 3.867058 8.655870 1.083435 3.411904 41 H 3.843455 2.165795 8.930676 3.401615 1.084144 42 H 3.716341 4.803078 7.098946 4.406536 5.371360 43 H 7.581203 8.342472 2.220578 8.922837 9.594617 44 H 5.800812 4.893950 7.949299 6.370969 5.535685 45 H 9.243788 9.545826 2.746287 10.614607 10.887682 46 H 7.382413 6.652611 2.670434 8.635755 8.008248 47 H 11.251522 11.182366 4.655876 12.620147 12.560917 48 H 9.801733 8.859584 4.629893 11.029374 10.184548 21 22 23 24 25 21 C 0.000000 22 C 6.879023 0.000000 23 C 5.078914 8.854879 0.000000 24 C 7.814531 2.538834 9.811024 0.000000 25 C 2.091070 7.665522 5.635054 7.937195 0.000000 26 C 8.831623 3.026513 11.107143 1.403749 9.026293 27 C 8.008170 3.777924 9.779749 1.403195 7.779647 28 C 9.872599 4.410405 12.213719 2.425914 9.853526 29 C 9.140425 4.960065 11.014673 2.426838 8.720484 30 C 10.017815 5.219691 12.177599 2.803836 9.718676 31 C 11.244000 6.624705 13.448785 4.232456 10.795117 32 H 4.951663 4.210850 4.843699 5.688411 6.039107 33 H 3.198056 3.827527 6.131918 4.655936 3.871137 34 H 2.647105 4.616692 5.106966 6.059479 4.137965 35 H 6.410363 4.870417 5.729539 4.904030 6.526800 36 H 6.154827 5.780484 4.318120 6.400687 6.582799 37 H 7.010478 4.631718 5.934257 5.359833 7.593191 38 H 3.676613 5.673639 5.125674 5.630331 3.138335 39 H 4.687504 7.287932 3.372938 7.434615 4.277209 40 H 5.059753 8.514046 2.162773 9.987739 6.338850 41 H 5.779455 9.441183 2.145520 9.850824 5.540944 42 H 1.081158 6.947442 5.176071 8.204753 3.150671 43 H 7.618337 1.080604 9.826219 2.949216 8.475204 44 H 3.136816 8.483233 6.226098 8.498464 1.081496 45 H 8.962305 2.729399 11.346249 2.165895 9.383719 46 H 7.431751 4.043803 8.881804 2.147275 7.100749 47 H 10.709007 5.069250 13.200024 3.408756 10.749391 48 H 9.485423 5.902052 11.172612 3.409984 8.843086 26 27 28 29 30 26 C 0.000000 27 C 2.414738 0.000000 28 C 1.384956 2.788912 0.000000 29 C 2.790153 1.385876 2.427640 0.000000 30 C 2.412642 2.411767 1.403242 1.402056 0.000000 31 C 3.718333 3.718456 2.452983 2.452822 1.428621 32 H 6.810349 6.141350 8.078302 7.520889 8.394498 33 H 5.710568 4.998540 6.819415 6.233229 7.050282 34 H 7.067575 6.541983 8.291758 7.847277 8.642120 35 H 6.253602 4.678466 7.192503 5.867825 7.032209 36 H 7.705335 6.357934 8.763697 7.600402 8.723017 37 H 6.538790 5.530214 7.632973 6.785030 7.745304 38 H 6.937078 5.311868 7.796426 6.386263 7.561007 39 H 8.815306 7.048787 9.704431 8.125098 9.402171 40 H 11.149232 10.256632 12.388465 11.588301 12.595444 41 H 11.226027 9.513550 12.162728 10.594569 11.880397 42 H 9.154026 8.557386 10.275065 9.745495 10.549969 43 H 2.918598 4.325172 4.255596 5.325723 5.301596 44 H 9.585289 8.192104 10.300082 9.011632 10.040702 45 H 1.084895 3.405105 2.129826 3.874953 3.388655 46 H 3.393568 1.084069 3.872915 2.146826 3.397732 47 H 2.146502 3.873642 1.084736 3.410433 2.159858 48 H 3.875020 2.148189 3.410628 1.084873 2.158710 31 32 33 34 35 31 C 0.000000 32 H 9.794735 0.000000 33 H 8.368828 3.252208 0.000000 34 H 10.004080 2.607146 1.778905 0.000000 35 H 8.273569 3.059353 4.265016 4.748952 0.000000 36 H 10.002224 2.496823 4.716329 4.527424 1.776036 37 H 9.053891 2.473884 4.854138 4.877921 1.774165 38 H 8.729374 4.034455 2.600809 3.460540 3.491754 39 H 10.551851 4.318725 4.530393 4.580333 3.547151 40 H 13.953775 4.493645 6.149240 4.649730 6.439875 41 H 13.026212 5.805581 6.602202 6.115010 5.558300 42 H 11.822128 4.916790 3.580357 2.547268 6.846635 43 H 6.636049 5.142648 4.670747 5.400246 5.925769 44 H 11.020040 6.969958 4.766199 5.190182 7.121189 45 H 4.580871 6.844715 5.879940 7.061751 6.731342 46 H 4.596722 5.573908 4.551310 6.062807 3.798454 47 H 2.676233 8.956127 7.688249 9.115690 8.219239 48 H 2.676200 8.049035 6.747467 8.388237 6.071901 36 37 38 39 40 36 H 0.000000 37 H 1.772194 0.000000 38 H 3.989771 4.821617 0.000000 39 H 3.171151 4.712368 2.413267 0.000000 40 H 4.933680 6.134286 6.057381 4.951061 0.000000 41 H 4.522553 6.289659 4.769795 2.498625 4.300608 42 H 6.421944 7.188443 4.508095 5.357332 4.702804 43 H 6.814099 5.589529 6.670693 8.349477 9.353493 44 H 7.266692 8.338742 3.662469 4.661873 7.157509 45 H 8.027266 6.772905 7.442663 9.313045 11.180494 46 H 5.512389 4.891501 4.438216 6.043643 9.509434 47 H 9.755922 8.558800 8.813225 10.756496 13.285738 48 H 7.836538 7.181291 6.495127 8.108332 11.936145 41 42 43 44 45 41 H 0.000000 42 H 6.242436 0.000000 43 H 10.486786 7.613635 0.000000 44 H 5.809204 4.167852 9.295236 0.000000 45 H 11.659321 9.162196 2.252135 10.024840 0.000000 46 H 8.502633 8.042608 4.798228 7.489542 4.298446 47 H 13.209687 11.064133 4.702304 11.201870 2.451380 48 H 10.544349 10.178041 6.348276 9.017999 4.959797 46 47 48 46 H 0.000000 47 H 4.957651 0.000000 48 H 2.479090 4.306616 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2738923 0.0624011 0.0595086 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.5023792303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000024 -0.000307 0.000133 Rot= 1.000000 -0.000231 -0.000025 0.000039 Ang= -0.03 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= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3485 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1451 724. Error on total polarization charges = 0.01044 SCF Done: E(RAPF) = -1794.20935436 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002687 -0.000008498 0.000031733 2 9 0.000006222 -0.000008475 0.000003048 3 9 0.000050544 0.000005981 0.000014090 4 8 0.000022176 0.000002222 0.000015921 5 7 0.000063884 -0.000042421 -0.000047879 6 7 0.000004845 0.000001427 -0.000037347 7 7 0.000015438 -0.000023671 0.000007973 8 7 -0.000043268 0.000001276 0.000027153 9 7 0.000032599 0.000014840 -0.000020988 10 6 -0.000021509 0.000054144 -0.000031343 11 6 0.000003027 -0.000050004 -0.000000946 12 6 -0.000011605 0.000016324 0.000045555 13 6 0.000011431 -0.000005463 0.000028533 14 6 0.000004408 0.000000273 -0.000014326 15 6 -0.000013212 0.000004490 0.000003999 16 6 -0.000041038 0.000002651 -0.000029159 17 6 -0.000017938 -0.000008167 -0.000019928 18 6 -0.000024995 -0.000015948 -0.000002298 19 6 0.000066278 -0.000002310 0.000050395 20 6 0.000026350 0.000008765 0.000006409 21 6 -0.000034456 0.000053823 0.000000070 22 6 0.000016870 0.000007428 -0.000005606 23 6 -0.000086248 -0.000001992 -0.000046095 24 6 0.000013174 0.000008513 0.000006779 25 6 0.000002101 -0.000014404 0.000041948 26 6 0.000005752 -0.000014911 0.000030204 27 6 0.000002368 0.000008699 -0.000035744 28 6 0.000033497 0.000000317 0.000019895 29 6 -0.000019304 0.000003245 -0.000016709 30 6 0.000001853 0.000006841 -0.000017656 31 6 -0.000053793 -0.000020515 0.000040113 32 1 -0.000009244 0.000014097 -0.000010331 33 1 0.000001446 -0.000011413 -0.000006644 34 1 0.000009210 0.000011361 -0.000007919 35 1 0.000004443 0.000003356 -0.000005824 36 1 0.000009290 0.000005748 0.000004220 37 1 -0.000004034 0.000008516 0.000000716 38 1 -0.000020290 -0.000016336 0.000001098 39 1 0.000000332 0.000005227 0.000002734 40 1 -0.000013376 -0.000001894 -0.000007639 41 1 -0.000006344 0.000003573 -0.000004338 42 1 0.000011148 -0.000004100 -0.000004463 43 1 0.000007878 0.000000103 -0.000004134 44 1 0.000003707 -0.000005964 0.000008129 45 1 -0.000019412 -0.000001446 -0.000013731 46 1 0.000008422 0.000002518 0.000003904 47 1 -0.000000861 -0.000000518 -0.000003938 48 1 -0.000000452 0.000002694 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086248 RMS 0.000022322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055875 RMS 0.000013418 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.30D-07 DEPred=-1.18D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.56D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00018 0.00163 0.00341 0.00425 0.00608 Eigenvalues --- 0.00790 0.00968 0.01281 0.01380 0.01489 Eigenvalues --- 0.01752 0.01782 0.01820 0.02011 0.02050 Eigenvalues --- 0.02063 0.02125 0.02131 0.02160 0.02169 Eigenvalues --- 0.02172 0.02176 0.02186 0.02203 0.02206 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02280 Eigenvalues --- 0.02419 0.02458 0.02506 0.02853 0.03614 Eigenvalues --- 0.03874 0.04834 0.04935 0.05056 0.05388 Eigenvalues --- 0.05590 0.05624 0.05683 0.05954 0.05993 Eigenvalues --- 0.06691 0.07947 0.08748 0.09354 0.12680 Eigenvalues --- 0.14835 0.15536 0.15993 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16043 Eigenvalues --- 0.16091 0.16126 0.16191 0.16364 0.17089 Eigenvalues --- 0.17562 0.18660 0.19661 0.21903 0.22097 Eigenvalues --- 0.22527 0.22730 0.23448 0.23934 0.24032 Eigenvalues --- 0.24375 0.24744 0.24848 0.24955 0.25009 Eigenvalues --- 0.25024 0.25471 0.25801 0.26152 0.26273 Eigenvalues --- 0.27369 0.28018 0.29097 0.29508 0.30965 Eigenvalues --- 0.31870 0.32553 0.33326 0.34194 0.34436 Eigenvalues --- 0.34473 0.34511 0.34610 0.34807 0.35238 Eigenvalues --- 0.35400 0.35402 0.35478 0.35482 0.35536 Eigenvalues --- 0.35605 0.35681 0.35890 0.35949 0.36161 Eigenvalues --- 0.37305 0.40232 0.41533 0.41787 0.42342 Eigenvalues --- 0.42838 0.43802 0.45184 0.45637 0.46262 Eigenvalues --- 0.46615 0.46748 0.47332 0.47515 0.47604 Eigenvalues --- 0.47981 0.48880 0.49114 0.51018 0.52177 Eigenvalues --- 0.53252 0.54158 0.55773 0.57949 0.62025 Eigenvalues --- 0.63868 0.76057 1.29032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.66486900D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.12832 -0.03791 -0.09042 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229356 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30683 0.00003 -0.00004 -0.00005 -0.00009 3.30675 R2 3.23525 0.00000 0.00000 0.00005 0.00006 3.23531 R3 2.55514 0.00001 -0.00001 -0.00000 -0.00001 2.55513 R4 2.53433 -0.00005 0.00000 -0.00005 -0.00004 2.53429 R5 2.65692 -0.00002 0.00001 0.00002 0.00003 2.65695 R6 1.84698 -0.00001 0.00000 -0.00000 -0.00000 1.84698 R7 2.55392 -0.00004 0.00001 0.00001 0.00002 2.55394 R8 2.73992 -0.00003 -0.00000 -0.00005 -0.00005 2.73986 R9 2.53597 0.00005 -0.00000 0.00004 0.00003 2.53600 R10 2.45473 0.00002 0.00000 0.00003 0.00003 2.45476 R11 2.60326 0.00000 -0.00000 -0.00003 -0.00004 2.60322 R12 2.50139 0.00002 0.00000 0.00002 0.00002 2.50142 R13 2.50291 -0.00003 -0.00000 -0.00003 -0.00003 2.50288 R14 2.55778 0.00001 -0.00001 -0.00002 -0.00003 2.55775 R15 2.19847 0.00004 -0.00000 0.00000 -0.00000 2.19847 R16 2.95175 0.00002 -0.00000 0.00005 0.00004 2.95179 R17 2.92381 0.00002 -0.00000 0.00004 0.00004 2.92385 R18 2.90100 0.00000 0.00001 0.00001 0.00002 2.90102 R19 2.89356 -0.00001 0.00001 0.00001 0.00002 2.89358 R20 2.84575 -0.00000 0.00001 0.00002 0.00002 2.84578 R21 2.06766 -0.00001 0.00000 -0.00000 -0.00000 2.06766 R22 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05951 -0.00002 0.00000 -0.00001 -0.00001 2.05950 R24 2.63802 -0.00000 0.00001 0.00004 0.00005 2.63808 R25 2.64006 0.00002 -0.00001 -0.00002 -0.00003 2.64003 R26 2.06164 0.00001 -0.00000 -0.00000 -0.00001 2.06163 R27 2.06548 -0.00001 0.00000 -0.00002 -0.00002 2.06546 R28 2.06571 -0.00001 -0.00000 -0.00001 -0.00001 2.06570 R29 2.61800 -0.00003 -0.00001 -0.00005 -0.00006 2.61795 R30 2.63014 -0.00001 0.00001 0.00002 0.00003 2.63016 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59610 -0.00001 0.00001 -0.00001 -0.00000 2.59610 R33 2.77838 0.00000 0.00001 0.00002 0.00003 2.77841 R34 2.62118 0.00004 0.00001 0.00006 0.00006 2.62125 R35 2.04739 0.00000 0.00000 0.00001 0.00001 2.04740 R36 2.61968 0.00001 -0.00001 -0.00002 -0.00003 2.61965 R37 2.04874 0.00001 -0.00000 0.00001 0.00001 2.04874 R38 2.04309 -0.00001 0.00000 -0.00000 -0.00000 2.04309 R39 2.04205 0.00000 -0.00001 0.00001 0.00000 2.04205 R40 2.65270 0.00000 0.00000 -0.00002 -0.00001 2.65269 R41 2.65165 0.00002 0.00001 0.00003 0.00003 2.65169 R42 2.04373 -0.00001 0.00000 -0.00000 -0.00000 2.04373 R43 2.61719 0.00001 -0.00001 -0.00001 -0.00002 2.61717 R44 2.05015 -0.00001 0.00000 0.00000 0.00000 2.05016 R45 2.61893 -0.00001 -0.00000 -0.00002 -0.00002 2.61891 R46 2.04859 -0.00001 -0.00001 -0.00002 -0.00002 2.04857 R47 2.65174 0.00002 0.00000 0.00003 0.00003 2.65178 R48 2.04985 -0.00000 0.00000 0.00001 0.00001 2.04986 R49 2.64950 0.00002 -0.00001 0.00001 0.00000 2.64950 R50 2.05011 -0.00000 0.00000 0.00001 0.00001 2.05012 R51 2.69970 -0.00003 -0.00000 -0.00002 -0.00002 2.69968 A1 1.56322 -0.00001 0.00001 0.00001 0.00002 1.56324 A2 1.86981 -0.00002 -0.00000 -0.00008 -0.00008 1.86973 A3 2.09779 0.00001 -0.00000 0.00002 0.00002 2.09781 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27477 -0.00001 0.00000 -0.00004 -0.00003 2.27473 A6 1.95693 -0.00002 0.00001 -0.00004 -0.00003 1.95690 A7 1.79367 -0.00002 -0.00000 -0.00003 -0.00003 1.79364 A8 1.79190 -0.00004 0.00001 0.00000 0.00001 1.79191 A9 1.87360 0.00001 -0.00000 -0.00002 -0.00002 1.87358 A10 1.90505 0.00000 -0.00001 -0.00006 -0.00007 1.90498 A11 1.93140 -0.00000 -0.00000 0.00004 0.00003 1.93144 A12 1.91904 -0.00002 0.00001 -0.00002 -0.00001 1.91903 A13 1.90850 -0.00001 0.00001 -0.00001 -0.00000 1.90850 A14 1.92557 0.00002 -0.00000 0.00007 0.00006 1.92564 A15 1.94249 0.00002 -0.00000 0.00003 0.00003 1.94252 A16 1.97276 -0.00001 0.00002 -0.00005 -0.00004 1.97272 A17 1.85467 -0.00002 0.00001 -0.00006 -0.00006 1.85462 A18 1.92017 -0.00001 0.00001 0.00000 0.00002 1.92018 A19 1.89859 0.00001 -0.00001 0.00007 0.00006 1.89865 A20 1.87132 0.00001 -0.00003 0.00002 -0.00001 1.87131 A21 1.94736 -0.00001 0.00000 -0.00000 0.00000 1.94736 A22 1.89186 0.00001 0.00000 0.00004 0.00004 1.89190 A23 1.87701 -0.00000 -0.00000 -0.00003 -0.00003 1.87698 A24 1.89628 -0.00001 -0.00001 -0.00009 -0.00009 1.89618 A25 1.94500 0.00001 -0.00000 0.00006 0.00006 1.94507 A26 1.90531 -0.00000 0.00001 0.00002 0.00002 1.90533 A27 2.14817 0.00001 -0.00002 -0.00004 -0.00006 2.14811 A28 2.10598 -0.00000 0.00001 0.00003 0.00004 2.10602 A29 2.02902 -0.00001 0.00001 0.00001 0.00002 2.02904 A30 1.92633 0.00000 -0.00001 -0.00003 -0.00003 1.92630 A31 1.93090 -0.00000 -0.00001 -0.00001 -0.00002 1.93088 A32 1.91977 -0.00001 0.00000 -0.00002 -0.00001 1.91976 A33 1.89930 0.00000 -0.00000 0.00002 0.00002 1.89932 A34 1.89620 0.00000 0.00001 0.00003 0.00004 1.89624 A35 1.89054 0.00001 0.00000 0.00001 0.00002 1.89055 A36 1.98162 0.00001 0.00000 0.00002 0.00002 1.98164 A37 2.10774 0.00002 -0.00002 0.00008 0.00006 2.10781 A38 2.19343 -0.00003 0.00002 -0.00010 -0.00008 2.19335 A39 2.08314 -0.00001 0.00000 -0.00002 -0.00001 2.08312 A40 2.04175 -0.00000 0.00001 0.00003 0.00004 2.04179 A41 2.15830 0.00001 -0.00001 -0.00002 -0.00003 2.15827 A42 2.13458 0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05657 -0.00000 -0.00001 -0.00003 -0.00003 2.05653 A44 2.09201 0.00000 0.00001 0.00003 0.00004 2.09204 A45 1.99989 0.00002 -0.00001 0.00006 0.00005 1.99994 A46 2.07735 0.00004 0.00000 0.00011 0.00011 2.07746 A47 2.20594 -0.00006 0.00001 -0.00017 -0.00016 2.20578 A48 2.04870 0.00000 0.00000 0.00001 0.00002 2.04872 A49 2.11025 0.00001 0.00000 0.00006 0.00006 2.11031 A50 2.12424 -0.00002 -0.00000 -0.00007 -0.00008 2.12416 A51 2.06646 0.00000 -0.00000 -0.00000 -0.00001 2.06645 A52 2.12110 0.00000 0.00000 0.00001 0.00001 2.12112 A53 2.09563 -0.00000 0.00000 -0.00001 -0.00001 2.09562 A54 1.92705 0.00002 -0.00001 0.00000 -0.00001 1.92704 A55 2.14421 -0.00002 0.00002 0.00001 0.00002 2.14423 A56 2.21191 -0.00000 -0.00001 -0.00001 -0.00002 2.21189 A57 1.92308 0.00001 -0.00001 -0.00005 -0.00006 1.92302 A58 2.10539 0.00000 -0.00002 0.00009 0.00007 2.10546 A59 2.25471 -0.00001 0.00003 -0.00004 -0.00001 2.25470 A60 2.06901 0.00000 -0.00001 -0.00002 -0.00003 2.06898 A61 2.08487 0.00001 0.00000 0.00003 0.00003 2.08491 A62 2.12930 -0.00001 0.00001 -0.00001 -0.00000 2.12930 A63 2.12574 -0.00005 0.00001 -0.00015 -0.00014 2.12560 A64 2.08583 0.00003 0.00000 0.00009 0.00009 2.08593 A65 2.07161 0.00002 -0.00002 0.00006 0.00004 2.07165 A66 2.00186 0.00004 -0.00001 0.00002 0.00002 2.00188 A67 2.12303 -0.00003 -0.00000 -0.00004 -0.00004 2.12299 A68 2.15828 -0.00001 0.00001 0.00002 0.00003 2.15831 A69 2.11000 -0.00000 0.00001 -0.00001 -0.00001 2.11000 A70 2.10225 -0.00002 0.00003 -0.00011 -0.00008 2.10217 A71 2.07093 0.00002 -0.00004 0.00012 0.00008 2.07101 A72 2.11089 -0.00001 0.00001 -0.00005 -0.00005 2.11084 A73 2.07382 0.00001 -0.00000 0.00003 0.00003 2.07385 A74 2.09848 0.00000 -0.00001 0.00002 0.00001 2.09850 A75 2.09149 -0.00002 0.00001 -0.00003 -0.00002 2.09147 A76 2.09840 0.00001 -0.00001 0.00004 0.00003 2.09843 A77 2.09329 0.00001 -0.00000 -0.00000 -0.00001 2.09329 A78 2.09058 -0.00001 0.00001 0.00001 0.00001 2.09059 A79 2.09963 0.00000 -0.00001 -0.00000 -0.00001 2.09962 A80 2.09298 0.00000 0.00000 -0.00000 -0.00000 2.09298 A81 2.09180 0.00002 -0.00002 0.00003 0.00002 2.09182 A82 2.09508 -0.00002 0.00001 -0.00002 -0.00001 2.09506 A83 2.09630 -0.00000 0.00001 -0.00001 -0.00000 2.09630 A84 3.14139 0.00001 0.00001 0.00006 0.00007 3.14145 A85 3.14145 -0.00000 0.00001 0.00002 0.00002 3.14147 D1 0.00684 0.00000 0.00001 0.00003 0.00003 0.00688 D2 3.12031 0.00000 0.00004 0.00004 0.00008 3.12039 D3 -0.00356 -0.00000 0.00003 -0.00007 -0.00004 -0.00360 D4 3.13884 -0.00000 0.00032 0.00001 0.00033 3.13917 D5 -2.80266 -0.00001 -0.00002 -0.00062 -0.00064 -2.80330 D6 -0.72327 -0.00003 -0.00001 -0.00069 -0.00070 -0.72397 D7 1.39903 -0.00000 -0.00003 -0.00062 -0.00065 1.39839 D8 3.11433 -0.00000 -0.00006 -0.00031 -0.00037 3.11396 D9 -0.00131 -0.00000 0.00002 0.00004 0.00006 -0.00126 D10 -0.98145 0.00000 -0.00001 -0.00004 -0.00005 -0.98150 D11 1.10590 -0.00001 -0.00001 -0.00012 -0.00013 1.10576 D12 -3.11945 -0.00000 -0.00001 -0.00009 -0.00010 -3.11955 D13 2.12803 0.00000 -0.00011 -0.00046 -0.00057 2.12746 D14 -2.06780 -0.00001 -0.00012 -0.00054 -0.00066 -2.06846 D15 -0.00997 -0.00000 -0.00011 -0.00051 -0.00063 -0.01059 D16 -0.00374 0.00000 -0.00003 -0.00002 -0.00005 -0.00379 D17 -3.13851 0.00000 0.00002 0.00007 0.00008 -3.13843 D18 -3.11590 0.00001 0.00006 0.00037 0.00043 -3.11547 D19 0.03251 0.00000 0.00011 0.00045 0.00056 0.03307 D20 -0.00807 -0.00000 -0.00005 0.00003 -0.00002 -0.00808 D21 -3.11991 -0.00000 -0.00008 0.00001 -0.00007 -3.11998 D22 0.00532 -0.00000 0.00007 -0.00009 -0.00001 0.00531 D23 -3.13595 -0.00000 -0.00009 -0.00013 -0.00022 -3.13617 D24 0.00603 -0.00000 -0.00000 -0.00005 -0.00005 0.00598 D25 -3.14026 0.00000 -0.00001 -0.00002 -0.00003 -3.14029 D26 0.00689 -0.00001 0.00003 -0.00001 0.00002 0.00690 D27 3.14133 -0.00000 -0.00002 -0.00010 -0.00012 3.14121 D28 -0.00820 0.00001 -0.00001 0.00004 0.00002 -0.00818 D29 3.13820 0.00000 -0.00000 0.00001 0.00000 3.13820 D30 -0.92278 0.00000 0.00005 -0.00012 -0.00006 -0.92284 D31 1.24836 -0.00001 0.00008 -0.00013 -0.00005 1.24831 D32 -2.98705 -0.00000 0.00006 -0.00018 -0.00012 -2.98717 D33 -2.99317 0.00001 0.00006 -0.00002 0.00004 -2.99313 D34 -0.82202 -0.00000 0.00009 -0.00004 0.00005 -0.82197 D35 1.22575 0.00000 0.00007 -0.00008 -0.00002 1.22573 D36 1.17334 -0.00000 0.00006 -0.00009 -0.00003 1.17331 D37 -2.93870 -0.00001 0.00008 -0.00010 -0.00002 -2.93872 D38 -0.89093 -0.00001 0.00006 -0.00015 -0.00009 -0.89102 D39 1.15657 0.00001 0.00003 0.00033 0.00036 1.15693 D40 -0.92817 0.00000 0.00003 0.00034 0.00037 -0.92780 D41 -3.02811 0.00000 0.00003 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-3.11783 -0.00000 0.00009 0.00022 0.00031 -3.11752 D61 1.06222 -0.00001 0.00010 0.00023 0.00033 1.06254 D62 -1.02574 -0.00000 0.00010 0.00023 0.00033 -1.02541 D63 1.93423 -0.00002 0.00004 -0.00102 -0.00098 1.93325 D64 -1.23910 -0.00002 0.00008 -0.00100 -0.00092 -1.24002 D65 -2.16568 -0.00001 0.00006 -0.00102 -0.00095 -2.16664 D66 0.94417 -0.00001 0.00010 -0.00100 -0.00090 0.94327 D67 -0.10374 -0.00000 0.00004 -0.00092 -0.00088 -0.10461 D68 3.00612 -0.00000 0.00008 -0.00091 -0.00082 3.00530 D69 -0.00123 -0.00000 -0.00002 0.00002 -0.00001 -0.00124 D70 3.14127 0.00000 -0.00003 0.00004 0.00001 3.14128 D71 3.13576 -0.00000 0.00001 -0.00002 -0.00001 3.13576 D72 -0.00492 -0.00000 0.00000 -0.00000 0.00000 -0.00492 D73 3.14129 -0.00000 0.00003 -0.00003 -0.00001 3.14129 D74 0.00804 -0.00000 0.00003 -0.00004 -0.00001 0.00803 D75 0.00418 0.00000 -0.00001 0.00001 -0.00000 0.00418 D76 -3.12907 0.00000 -0.00001 -0.00000 -0.00001 -3.12908 D77 -3.13858 0.00000 -0.00001 0.00002 0.00001 -3.13857 D78 0.00304 0.00000 -0.00001 0.00001 -0.00000 0.00304 D79 0.00213 -0.00000 -0.00000 -0.00000 -0.00000 0.00212 D80 -3.13944 -0.00000 -0.00000 -0.00001 -0.00001 -3.13945 D81 -0.00077 -0.00000 0.00001 -0.00000 0.00000 -0.00077 D82 -3.14099 -0.00000 -0.00000 -0.00001 -0.00001 -3.14099 D83 3.13231 0.00000 0.00001 0.00000 0.00001 3.13232 D84 -0.00791 0.00000 -0.00000 0.00000 -0.00000 -0.00791 D85 -0.00008 0.00001 -0.00007 0.00011 0.00004 -0.00004 D86 3.14062 0.00000 -0.00038 0.00001 -0.00037 3.14025 D87 3.14117 0.00001 0.00011 0.00015 0.00026 3.14143 D88 -0.00132 0.00000 -0.00020 0.00005 -0.00015 -0.00147 D89 -3.10469 0.00000 -0.00281 0.00012 -0.00269 -3.10738 D90 0.03756 -0.00000 -0.00280 0.00005 -0.00274 0.03482 D91 0.03726 0.00000 -0.00300 0.00007 -0.00292 0.03434 D92 -3.10367 -0.00000 -0.00298 0.00001 -0.00297 -3.10665 D93 -3.14140 -0.00000 0.00001 -0.00001 -0.00000 -3.14140 D94 0.00164 0.00000 0.00000 0.00000 0.00001 0.00165 D95 0.00017 -0.00000 0.00001 0.00000 0.00001 0.00017 D96 -3.13998 0.00000 0.00000 0.00001 0.00002 -3.13996 D97 3.14077 0.00000 -0.00001 0.00001 0.00000 3.14077 D98 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00218 0.00000 0.00000 0.00001 0.00001 -0.00217 D100 3.13795 -0.00000 0.00000 0.00000 0.00001 3.13795 D101 -3.13982 -0.00000 -0.00015 -0.00003 -0.00019 -3.14001 D102 0.00445 -0.00000 -0.00037 -0.00005 -0.00042 0.00403 D103 0.00112 0.00000 -0.00017 0.00003 -0.00014 0.00098 D104 -3.13779 -0.00000 -0.00038 0.00001 -0.00037 -3.13816 D105 3.14017 0.00000 0.00013 0.00005 0.00017 3.14035 D106 -0.00011 0.00000 0.00009 0.00003 0.00012 0.00001 D107 -0.00078 -0.00000 0.00014 -0.00001 0.00013 -0.00066 D108 -3.14107 -0.00000 0.00010 -0.00003 0.00007 -3.14100 D109 -0.00068 -0.00000 0.00008 -0.00002 0.00006 -0.00062 D110 -3.14102 -0.00000 -0.00003 -0.00002 -0.00004 -3.14107 D111 3.13828 0.00000 0.00030 -0.00001 0.00029 3.13856 D112 -0.00206 0.00000 0.00019 -0.00000 0.00018 -0.00188 D113 0.00001 0.00000 -0.00003 -0.00000 -0.00003 -0.00002 D114 -3.14095 -0.00000 -0.00006 -0.00002 -0.00008 -3.14103 D115 3.14028 0.00000 0.00001 0.00001 0.00003 3.14031 D116 -0.00068 0.00000 -0.00002 0.00000 -0.00002 -0.00070 D117 -0.00011 0.00000 0.00003 0.00001 0.00004 -0.00007 D118 -3.14147 0.00000 -0.00002 0.00002 -0.00000 -3.14147 D119 3.14023 -0.00000 0.00014 0.00000 0.00014 3.14038 D120 -0.00112 0.00000 0.00009 0.00001 0.00010 -0.00102 D121 0.00044 0.00000 -0.00006 0.00001 -0.00005 0.00039 D122 -3.14139 -0.00000 -0.00001 -0.00001 -0.00001 -3.14140 D123 3.14141 0.00000 -0.00003 0.00002 -0.00001 3.14140 D124 -0.00042 0.00000 0.00003 0.00001 0.00003 -0.00039 Item Value Threshold Converged? Maximum Force 0.000056 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.014947 0.000006 NO RMS Displacement 0.002293 0.000004 NO Predicted change in Energy=-8.267688D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751451 -1.723442 2.562507 2 9 0 -3.568165 -1.137690 1.734978 3 9 0 -7.012726 -1.109107 -1.431460 4 8 0 -0.873419 0.283176 -1.262197 5 7 0 -2.124981 2.041013 0.723951 6 7 0 1.548855 -1.019139 0.231589 7 7 0 -1.816829 2.740087 -0.390885 8 7 0 -3.475299 3.764760 0.740897 9 7 0 8.654733 0.946883 -1.666311 10 6 0 -1.560624 -0.212943 -0.140393 11 6 0 -0.887852 -1.565374 0.257380 12 6 0 -1.434660 0.801192 1.021329 13 6 0 -3.038363 -0.459178 -0.475587 14 6 0 -0.807702 -2.519343 -0.937669 15 6 0 0.477472 -1.387213 0.867255 16 6 0 -3.968874 -0.905043 0.464730 17 6 0 -3.520558 -0.246446 -1.769406 18 6 0 2.651143 -0.972227 1.056482 19 6 0 -5.304799 -1.130790 0.175664 20 6 0 -4.852965 -0.459127 -2.110909 21 6 0 -3.114684 2.663651 1.382556 22 6 0 2.404026 -1.323897 2.361309 23 6 0 -5.724031 -0.898258 -1.125963 24 6 0 3.947017 -0.565855 0.493211 25 6 0 -2.656964 3.761583 -0.337197 26 6 0 5.115083 -0.536893 1.271208 27 6 0 4.027771 -0.194562 -0.857575 28 6 0 6.325892 -0.149192 0.721936 29 6 0 5.233651 0.194860 -1.418675 30 6 0 6.392715 0.220138 -0.630199 31 6 0 7.639428 0.620649 -1.201361 32 1 0 -1.528707 -2.012848 1.023050 33 1 0 -0.376120 1.024499 1.176960 34 1 0 -1.856036 0.403852 1.944540 35 1 0 -0.153843 -2.108506 -1.708312 36 1 0 -1.799418 -2.682913 -1.367067 37 1 0 -0.407823 -3.485370 -0.618606 38 1 0 -1.069674 1.238870 -1.320529 39 1 0 -2.816974 0.088644 -2.523032 40 1 0 -5.989430 -1.475418 0.941399 41 1 0 -5.213667 -0.290536 -3.119299 42 1 0 -3.528395 2.290275 2.309019 43 1 0 3.087432 -1.370265 3.197079 44 1 0 -2.670142 4.526076 -1.102056 45 1 0 5.085737 -0.821297 2.317753 46 1 0 3.126855 -0.215648 -1.460142 47 1 0 7.222010 -0.131221 1.332928 48 1 0 5.284048 0.480351 -2.464102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437002 0.000000 3 F 8.752807 4.678905 0.000000 4 O 4.614660 4.273591 6.297475 0.000000 5 N 5.081857 3.634434 6.201540 2.932777 0.000000 6 N 2.562241 5.334616 8.722069 3.129670 4.806664 7 N 5.936470 4.756430 6.549537 2.772294 1.351489 8 N 7.162684 5.003083 6.402117 4.785770 2.189738 9 N 9.352829 12.857427 15.803528 9.559785 11.095616 10 C 3.864320 2.898688 5.674097 1.405999 2.479094 11 C 2.833004 3.090354 6.369807 2.393002 3.841120 12 C 3.678055 2.969916 6.385940 2.407867 1.449873 13 C 5.019070 2.372270 4.139041 2.420088 2.919608 14 C 3.913522 4.083156 6.382391 2.822012 5.029220 15 C 1.749856 4.145164 7.839930 3.024843 4.306510 16 C 5.229905 1.352118 3.591965 3.738447 3.485166 17 C 6.260755 3.616254 3.612981 2.746835 3.660182 18 C 2.537965 6.258396 9.979928 4.401687 5.656991 19 C 6.536545 2.333968 2.345279 4.868662 4.524621 20 C 7.405997 4.111206 2.355566 4.136195 4.661441 21 C 5.965389 3.844481 6.111229 4.205312 1.341996 22 C 1.712051 6.007830 10.154134 5.143358 5.874986 23 C 7.497840 3.590274 1.341090 4.994274 5.001465 24 C 3.979150 7.638517 11.140711 5.199896 6.611971 25 C 7.078918 5.396950 6.625232 4.016961 2.090312 26 C 4.702833 8.716354 12.438472 6.553840 7.704779 27 C 4.976818 8.081403 11.093165 4.941014 6.734640 28 C 6.077858 9.994786 13.545378 7.480228 8.730077 29 C 6.294427 9.444213 12.315609 6.109712 7.883437 30 C 6.767181 10.327482 13.494990 7.293840 8.814786 31 C 8.191807 11.718531 14.755698 8.519751 10.053255 32 H 2.766371 2.330693 6.075840 3.305070 4.108380 33 H 3.277550 3.895587 7.443162 2.597374 2.072928 34 H 3.421440 2.313364 6.346485 3.356078 2.059724 35 H 4.382663 4.945334 6.936838 2.537115 5.198057 36 H 4.782162 3.890869 5.446062 3.109044 5.176275 37 H 3.816778 4.586799 7.066265 3.851355 5.940707 38 H 5.212462 4.607236 6.391022 0.977379 2.436597 39 H 6.471478 4.494311 4.497829 2.324856 3.851428 40 H 6.937505 2.570283 2.609939 5.841409 5.229392 41 H 8.361745 5.195128 2.599129 4.755599 5.454051 42 H 5.872926 3.475924 6.139018 4.881694 2.131700 43 H 2.446267 6.818270 11.113270 6.189294 6.702420 44 H 8.012041 6.397926 7.121926 4.610429 3.131620 45 H 4.433938 8.679271 12.669342 7.038995 7.920068 46 H 4.908940 7.475442 10.178909 4.036112 6.119195 47 H 6.776073 10.844468 14.533609 8.511308 9.615388 48 H 7.118142 9.930358 12.442000 6.276771 8.215416 6 7 8 9 10 6 N 0.000000 7 N 5.084002 0.000000 8 N 6.956092 2.254198 0.000000 9 N 7.613196 10.700276 12.683563 0.000000 10 C 3.233757 2.974689 4.501641 10.393611 0.000000 11 C 2.497314 4.451992 5.944662 10.053504 1.562022 12 C 3.583107 2.428933 3.609098 10.442245 1.547234 13 C 4.675064 3.425582 4.417284 11.837370 1.535154 14 C 3.028389 5.383207 7.030193 10.103629 2.553825 15 C 1.299004 4.886853 6.494859 8.873249 2.558926 16 C 5.523831 4.318605 4.703929 12.935471 2.577759 17 C 5.504542 3.704374 4.732171 12.234066 2.548754 18 C 1.377566 5.986562 7.750609 6.865834 4.443873 19 C 6.854791 5.241240 5.256707 14.232994 3.867968 20 C 6.839898 4.734086 5.279392 13.587952 3.844873 21 C 6.052790 2.198947 1.324467 12.278520 3.606836 22 C 2.315147 6.473497 7.942710 7.774928 4.817799 23 C 7.399488 5.389259 5.503244 14.506735 4.333008 24 C 2.454607 6.703194 8.596881 5.395785 5.555188 25 C 6.392787 1.323693 1.353502 11.732159 4.127657 26 C 3.745845 7.845544 9.621857 4.833190 6.831005 27 C 2.830412 6.556624 8.632926 4.833810 5.634257 28 C 4.880300 8.711499 10.553802 3.511211 7.933777 29 C 4.216026 7.565963 9.656798 3.511505 6.925495 30 C 5.073605 8.590928 10.574591 2.591989 7.980168 31 C 6.468178 9.724695 11.713026 1.163379 9.298467 32 H 3.329454 4.967154 6.103244 10.940527 2.143426 33 H 2.962382 2.734415 4.159819 9.468184 2.160956 34 H 4.068463 3.303595 3.920009 11.126966 2.194230 35 H 2.801628 5.292446 7.178158 9.323528 2.833825 36 H 4.066298 5.510187 6.987459 11.070422 2.768122 37 H 3.260939 6.386977 7.988871 10.142607 3.502345 38 H 3.790035 1.917324 4.051744 9.734932 1.934300 39 H 5.279733 3.546335 4.959885 11.535624 2.710413 40 H 7.585365 6.079149 5.815541 15.070474 4.730585 41 H 7.582283 5.307299 5.862462 13.999104 4.714300 42 H 6.406747 3.228200 2.153122 12.885517 4.017193 43 H 3.359262 7.336230 8.687391 7.747036 5.838026 44 H 7.094220 2.103251 2.150432 11.890407 4.961263 45 H 4.111053 8.225910 9.839194 5.633556 7.112432 46 H 2.449006 5.858301 8.017272 5.652559 4.869723 47 H 5.846882 9.639323 11.400070 3.494344 8.905729 48 H 4.844263 7.734797 9.888657 3.495088 7.261530 11 12 13 14 15 11 C 0.000000 12 C 2.546223 0.000000 13 C 2.526976 2.530050 0.000000 14 C 1.531217 3.905983 3.071424 0.000000 15 C 1.505921 2.910173 3.876283 2.488201 0.000000 16 C 3.157804 3.105363 1.396009 3.816503 4.490490 17 C 3.574713 3.638229 1.397045 3.635579 4.923167 18 C 3.676258 4.454216 5.914468 4.281801 2.221006 19 C 4.439027 4.407457 2.451922 4.836473 5.829126 20 C 4.749179 4.804594 2.442757 4.688831 6.176112 21 C 4.910138 2.534111 3.634636 6.129359 5.438623 22 C 3.914242 4.587708 6.198009 4.756842 2.438815 23 C 5.074180 5.088977 2.797962 5.180121 6.532276 24 C 4.942733 5.577650 7.053048 5.335812 3.585008 25 C 5.644444 3.479013 4.240217 6.574981 6.146991 26 C 6.174208 6.689697 8.338826 6.624850 4.732194 27 C 5.223562 5.861737 7.081398 5.365895 4.123358 28 C 7.366104 7.824260 9.445603 7.698056 5.979785 29 C 6.586378 7.126544 8.351251 6.640498 5.509053 30 C 7.548676 8.020784 9.456776 7.710078 6.309996 31 C 8.923067 9.344090 10.756765 9.015714 7.720382 32 H 1.094157 2.815612 2.634172 2.149607 2.107237 33 H 2.795521 1.092975 3.466950 4.149305 2.576992 34 H 2.767985 1.089842 2.828379 4.236886 3.132685 35 H 2.167420 4.190200 3.544059 1.090967 2.748157 36 H 2.172251 4.239867 2.697168 1.092995 3.443147 37 H 2.164294 4.703020 4.012236 1.093121 2.719154 38 H 3.222831 2.410202 2.733685 3.786737 3.751849 39 H 3.766693 3.870531 2.130998 3.654059 4.952330 40 H 5.148016 5.092668 3.427738 5.609900 6.467928 41 H 5.633813 5.711178 3.427769 5.398112 7.034513 42 H 5.103697 2.873890 3.943812 6.409024 5.625796 43 H 4.948008 5.467947 7.200272 5.795567 3.498608 44 H 6.490792 4.462055 5.037937 7.289283 6.982310 45 H 6.362590 6.843155 8.598539 6.943613 4.864186 46 H 4.570504 5.291416 6.248085 4.589197 3.715988 47 H 8.305628 8.712314 10.423700 8.679574 6.876275 48 H 7.048674 7.575765 8.608103 6.959711 6.139129 16 17 18 19 20 16 C 0.000000 17 C 2.371940 0.000000 18 C 6.646752 6.826587 0.000000 19 C 1.385358 2.783680 8.006122 0.000000 20 C 2.759416 1.391821 8.161328 2.425634 0.000000 21 C 3.782542 4.309090 6.824272 4.544334 4.997766 22 C 6.662304 7.302356 1.373795 8.015005 8.568108 23 C 2.368739 2.386246 8.655176 1.387104 1.386258 24 C 7.923206 7.809362 1.470273 9.274486 9.177828 25 C 4.913410 4.342961 7.247572 5.586534 5.077683 26 C 9.127114 9.159912 2.511299 10.494135 10.526478 27 C 8.136314 7.603381 2.482637 9.436152 8.972643 28 C 10.325680 10.157205 3.780620 11.684816 11.536374 29 C 9.457455 8.772339 3.762690 10.740492 10.131471 30 C 10.479859 9.989418 4.273873 11.802807 11.363064 31 C 11.826084 11.208025 5.702464 13.134563 12.571916 32 H 2.737401 3.858167 4.307570 3.969251 4.825603 33 H 4.139841 4.492645 3.628464 5.471722 5.749206 34 H 2.892599 4.121518 4.795508 4.168694 5.115954 35 H 4.552461 3.847827 4.099166 5.571144 4.996427 36 H 3.350051 3.010078 5.348601 4.132408 3.850023 37 H 4.529105 4.637250 4.298731 5.491383 5.580717 38 H 4.023540 2.900773 4.937976 5.078402 4.221515 39 H 3.352762 1.084097 6.621078 3.867719 2.148291 40 H 2.152948 3.867061 8.655977 1.083439 3.411889 41 H 3.843487 2.165820 8.930682 3.401633 1.084149 42 H 3.715573 4.802975 7.099258 4.405735 5.371170 43 H 7.581136 8.342330 2.220572 8.922771 9.594520 44 H 5.799878 4.893417 7.950264 6.369782 5.534867 45 H 9.242655 9.544822 2.746057 10.613555 10.886781 46 H 7.384427 6.654674 2.670601 8.637483 8.010012 47 H 11.251153 11.182151 4.655807 12.619799 12.560754 48 H 9.803772 8.861824 4.629977 11.031220 10.186579 21 22 23 24 25 21 C 0.000000 22 C 6.878565 0.000000 23 C 5.078242 8.854803 0.000000 24 C 7.815899 2.538748 9.811289 0.000000 25 C 2.091056 7.665355 5.634107 7.939072 0.000000 26 C 8.830909 3.026141 11.106908 1.403743 9.025995 27 C 8.012630 3.777984 9.780842 1.403212 7.785086 28 C 9.872841 4.410047 12.213782 2.425895 9.854320 29 C 9.145300 4.960008 11.015959 2.426813 8.726563 30 C 10.020608 5.219465 12.178347 2.803796 9.722365 31 C 11.247285 6.624448 13.449713 4.232406 10.799442 32 H 4.951182 4.210936 4.843687 5.688416 6.038815 33 H 3.198253 3.827122 6.131932 4.656850 3.871247 34 H 2.647019 4.615944 5.107334 6.059877 4.137893 35 H 6.410424 4.870331 5.729819 4.903420 6.527137 36 H 6.154356 5.780714 4.318068 6.400319 6.582366 37 H 7.010150 4.632317 5.934022 5.359510 7.593165 38 H 3.676784 5.673650 5.125252 5.631508 3.138553 39 H 4.687527 7.287723 3.372944 7.434896 4.277144 40 H 5.058722 8.514059 2.162761 9.988051 6.337690 41 H 5.779243 9.441088 2.145504 9.851100 5.540441 42 H 1.081157 6.946841 5.175583 8.205878 3.150651 43 H 7.617823 1.080604 9.826157 2.949045 8.474967 44 H 3.136805 8.483176 6.224967 8.500555 1.081496 45 H 8.959150 2.728750 11.345315 2.165845 9.380883 46 H 7.438286 4.044031 8.883456 2.147301 7.108581 47 H 10.707988 5.068828 13.199790 3.408754 10.748831 48 H 9.492222 5.902070 11.174479 3.409971 8.851547 26 27 28 29 30 26 C 0.000000 27 C 2.414779 0.000000 28 C 1.384944 2.788955 0.000000 29 C 2.790159 1.385867 2.427669 0.000000 30 C 2.412631 2.411770 1.403260 1.402057 0.000000 31 C 3.718308 3.718443 2.452978 2.452812 1.428610 32 H 6.810285 6.141447 8.078280 7.521003 8.394546 33 H 5.709653 5.001970 6.819205 6.236597 7.051947 34 H 7.066462 6.544397 8.291234 7.849748 8.643201 35 H 6.253726 4.676840 7.192495 5.866385 7.031524 36 H 7.705597 6.356698 8.763808 7.599230 8.722484 37 H 6.539680 5.528203 7.633483 6.783099 7.744563 38 H 6.936977 5.315355 7.796972 6.389952 7.563176 39 H 8.815049 7.050142 9.704555 8.126712 9.403111 40 H 11.148982 10.257740 12.388470 11.589534 12.596124 41 H 11.225877 9.514662 12.162914 10.595951 11.881268 42 H 9.153122 8.561389 10.275058 9.749867 10.552389 43 H 2.918023 4.325129 4.254994 5.325510 5.301164 44 H 9.585185 8.197941 10.301151 9.018293 10.044856 45 H 1.084898 3.405113 2.129869 3.874964 3.388687 46 H 3.393600 1.084058 3.872947 2.146818 3.397729 47 H 2.146513 3.873690 1.084740 3.410457 2.159873 48 H 3.875032 2.148177 3.410660 1.084879 2.158716 31 32 33 34 35 31 C 0.000000 32 H 9.794796 0.000000 33 H 8.370694 3.252326 0.000000 34 H 10.005375 2.607053 1.778913 0.000000 35 H 8.272869 3.059370 4.264964 4.748972 0.000000 36 H 10.001640 2.496984 4.716222 4.527479 1.776038 37 H 9.053024 2.473811 4.854275 4.877816 1.774182 38 H 8.731830 4.034445 2.600850 3.460678 3.491998 39 H 10.553019 4.318634 4.530291 4.580606 3.547324 40 H 13.954594 4.493722 6.149335 4.650042 6.440174 41 H 13.027310 5.805544 6.602198 6.115417 5.558572 42 H 11.825003 4.916232 3.580585 2.547199 6.846593 43 H 6.635562 5.142768 4.670329 5.399465 5.925684 44 H 11.024947 6.969683 4.766287 5.190110 7.121586 45 H 4.580907 6.844481 5.877095 7.058930 6.731961 46 H 4.596703 5.574086 4.556654 6.066699 3.795718 47 H 2.676223 8.956093 7.687105 9.114345 8.219611 48 H 2.676194 8.049218 6.752106 8.391828 6.069930 36 37 38 39 40 36 H 0.000000 37 H 1.772193 0.000000 38 H 3.989370 4.821741 0.000000 39 H 3.170679 4.712157 2.412901 0.000000 40 H 4.933889 6.134155 6.057035 4.951065 0.000000 41 H 4.522265 6.289401 4.769417 2.498689 4.300584 42 H 6.421493 7.187979 4.508258 5.357427 4.701864 43 H 6.814380 5.590164 6.670675 8.349258 9.353533 44 H 7.266218 8.338770 3.662643 4.661710 7.156208 45 H 8.028005 6.774857 7.441133 9.312037 11.179514 46 H 5.510374 4.888068 4.443643 6.045778 9.511102 47 H 9.756396 8.559974 8.813059 10.756299 13.285416 48 H 7.834872 7.178453 6.500222 8.110701 11.937913 41 42 43 44 45 41 H 0.000000 42 H 6.242385 0.000000 43 H 10.486691 7.612974 0.000000 44 H 5.808489 4.167834 9.295110 0.000000 45 H 11.658514 9.158888 2.251178 10.022133 0.000000 46 H 8.504276 8.048514 4.798375 7.497822 4.298432 47 H 13.209609 11.062893 4.701598 11.201528 2.451478 48 H 10.546353 10.184187 6.348139 9.027303 4.959813 46 47 48 46 H 0.000000 47 H 4.957687 0.000000 48 H 2.479079 4.306641 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739691 0.0623828 0.0595052 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4805083143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000003 -0.000059 0.000047 Rot= 1.000000 -0.000021 -0.000007 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41895507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1635 995. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3101 1662. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935448 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018719 -0.000008538 0.000048399 2 9 0.000005819 -0.000008768 0.000004017 3 9 0.000036349 0.000004652 0.000007423 4 8 0.000001971 0.000005160 0.000020694 5 7 0.000048036 -0.000031992 -0.000055483 6 7 -0.000002178 -0.000003129 -0.000035808 7 7 0.000003822 -0.000023638 0.000018656 8 7 -0.000050809 0.000019431 0.000030625 9 7 0.000035784 0.000015274 -0.000019391 10 6 -0.000017704 0.000047637 -0.000035551 11 6 0.000004176 -0.000040376 0.000001603 12 6 -0.000007920 0.000006659 0.000040545 13 6 0.000016278 -0.000007840 0.000053370 14 6 0.000002947 0.000015035 -0.000000159 15 6 -0.000011030 0.000005909 -0.000024833 16 6 -0.000017135 0.000010543 -0.000042064 17 6 -0.000018095 -0.000007191 -0.000020964 18 6 0.000002403 -0.000005128 0.000002186 19 6 0.000036873 -0.000003890 0.000028931 20 6 0.000033217 0.000013028 -0.000002022 21 6 -0.000016840 0.000041345 0.000001073 22 6 -0.000009833 -0.000001650 -0.000012483 23 6 -0.000068179 -0.000006502 -0.000014773 24 6 -0.000006431 0.000006004 -0.000003834 25 6 0.000016383 -0.000022739 0.000023601 26 6 0.000001424 -0.000013027 0.000027373 27 6 0.000002424 0.000000285 -0.000004322 28 6 0.000040434 0.000005243 0.000007814 29 6 -0.000012117 0.000007022 -0.000026823 30 6 -0.000001130 0.000002406 -0.000002019 31 6 -0.000052189 -0.000018795 0.000032516 32 1 -0.000011238 0.000009047 -0.000011405 33 1 -0.000000237 -0.000007227 -0.000002710 34 1 0.000009370 0.000007077 -0.000005536 35 1 0.000003866 0.000000032 -0.000008447 36 1 0.000005901 0.000003591 0.000002099 37 1 -0.000000333 0.000006072 -0.000000477 38 1 -0.000009517 -0.000018232 0.000003543 39 1 -0.000003940 0.000004391 -0.000001900 40 1 -0.000008090 -0.000000805 -0.000005768 41 1 -0.000003372 0.000003424 -0.000002260 42 1 0.000009750 -0.000009418 -0.000005928 43 1 -0.000002796 -0.000001489 -0.000002180 44 1 0.000001094 -0.000003433 0.000009422 45 1 -0.000006663 0.000001141 -0.000017105 46 1 0.000003869 0.000002336 0.000000674 47 1 -0.000003773 -0.000001081 -0.000005264 48 1 0.000000638 0.000002143 0.000004944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068179 RMS 0.000019640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046269 RMS 0.000010736 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.20D-07 DEPred=-8.27D-08 R= 1.45D+00 Trust test= 1.45D+00 RLast= 6.61D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00013 0.00245 0.00340 0.00374 0.00495 Eigenvalues --- 0.00741 0.00970 0.01282 0.01445 0.01498 Eigenvalues --- 0.01757 0.01779 0.01800 0.02008 0.02050 Eigenvalues --- 0.02063 0.02125 0.02131 0.02157 0.02169 Eigenvalues --- 0.02172 0.02179 0.02190 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02269 0.02279 Eigenvalues --- 0.02414 0.02480 0.02509 0.02858 0.03614 Eigenvalues --- 0.03864 0.04815 0.04963 0.05072 0.05395 Eigenvalues --- 0.05601 0.05629 0.05682 0.05876 0.06015 Eigenvalues --- 0.06694 0.07969 0.08757 0.09362 0.12642 Eigenvalues --- 0.14821 0.15784 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16016 0.16037 Eigenvalues --- 0.16056 0.16151 0.16198 0.16421 0.17068 Eigenvalues --- 0.17668 0.18752 0.19501 0.21986 0.22316 Eigenvalues --- 0.22676 0.23139 0.23443 0.23980 0.24167 Eigenvalues --- 0.24418 0.24532 0.24775 0.24977 0.25001 Eigenvalues --- 0.25079 0.25717 0.25810 0.26164 0.26558 Eigenvalues --- 0.27028 0.27853 0.28591 0.29350 0.31567 Eigenvalues --- 0.31814 0.32643 0.33686 0.34319 0.34440 Eigenvalues --- 0.34462 0.34519 0.34628 0.34820 0.35196 Eigenvalues --- 0.35400 0.35404 0.35475 0.35486 0.35539 Eigenvalues --- 0.35610 0.35705 0.35878 0.35967 0.36409 Eigenvalues --- 0.37426 0.40251 0.41463 0.41718 0.42411 Eigenvalues --- 0.42840 0.43535 0.45012 0.45826 0.46278 Eigenvalues --- 0.46698 0.46924 0.47465 0.47514 0.47534 Eigenvalues --- 0.48159 0.48367 0.49084 0.51253 0.52334 Eigenvalues --- 0.53066 0.55310 0.56472 0.59373 0.62661 Eigenvalues --- 0.63781 0.69083 1.28104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.95149764D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.68421 -1.95857 1.13247 -0.85811 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00845496 RMS(Int)= 0.00003258 Iteration 2 RMS(Cart)= 0.00005395 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30675 0.00004 -0.00028 0.00021 -0.00007 3.30668 R2 3.23531 -0.00001 0.00009 -0.00007 0.00002 3.23533 R3 2.55513 0.00001 -0.00004 0.00004 -0.00000 2.55513 R4 2.53429 -0.00004 -0.00002 -0.00005 -0.00007 2.53422 R5 2.65695 -0.00003 0.00010 -0.00010 0.00001 2.65696 R6 1.84698 -0.00002 0.00002 -0.00003 -0.00001 1.84697 R7 2.55394 -0.00005 0.00008 -0.00007 0.00001 2.55395 R8 2.73986 -0.00002 -0.00006 -0.00003 -0.00009 2.73978 R9 2.53600 0.00004 0.00001 0.00004 0.00005 2.53606 R10 2.45476 0.00001 0.00006 -0.00002 0.00003 2.45479 R11 2.60322 0.00001 -0.00007 0.00006 -0.00001 2.60322 R12 2.50142 0.00001 0.00004 -0.00001 0.00003 2.50145 R13 2.50288 -0.00001 -0.00005 0.00001 -0.00004 2.50284 R14 2.55775 0.00002 -0.00009 0.00007 -0.00002 2.55773 R15 2.19847 0.00004 -0.00002 0.00003 0.00001 2.19848 R16 2.95179 0.00001 0.00002 0.00007 0.00009 2.95189 R17 2.92385 0.00001 0.00004 0.00001 0.00005 2.92390 R18 2.90102 -0.00001 0.00005 -0.00002 0.00003 2.90105 R19 2.89358 -0.00002 0.00005 -0.00004 0.00002 2.89360 R20 2.84578 -0.00001 0.00006 -0.00003 0.00003 2.84580 R21 2.06766 -0.00000 0.00000 -0.00002 -0.00002 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05950 -0.00001 0.00000 -0.00003 -0.00002 2.05948 R24 2.63808 -0.00002 0.00012 -0.00007 0.00005 2.63813 R25 2.64003 0.00002 -0.00009 0.00008 -0.00001 2.64002 R26 2.06163 0.00001 -0.00002 0.00002 -0.00000 2.06163 R27 2.06546 -0.00001 -0.00001 -0.00001 -0.00003 2.06543 R28 2.06570 -0.00000 -0.00002 -0.00000 -0.00002 2.06568 R29 2.61795 -0.00001 -0.00009 0.00001 -0.00008 2.61787 R30 2.63016 -0.00002 0.00007 -0.00005 0.00002 2.63018 R31 2.04865 -0.00000 0.00001 -0.00000 0.00000 2.04865 R32 2.59610 -0.00000 0.00003 -0.00001 0.00002 2.59612 R33 2.77841 0.00000 0.00010 0.00000 0.00010 2.77851 R34 2.62125 0.00002 0.00009 -0.00001 0.00009 2.62133 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61965 0.00002 -0.00009 0.00006 -0.00002 2.61962 R37 2.04874 0.00000 0.00001 0.00001 0.00001 2.04876 R38 2.04309 -0.00001 0.00001 -0.00002 -0.00001 2.04308 R39 2.04205 -0.00000 -0.00002 -0.00001 -0.00003 2.04201 R40 2.65269 0.00001 0.00001 0.00005 0.00006 2.65275 R41 2.65169 0.00000 0.00005 0.00001 0.00006 2.65175 R42 2.04373 -0.00001 0.00000 -0.00001 -0.00000 2.04373 R43 2.61717 0.00001 -0.00006 0.00003 -0.00004 2.61713 R44 2.05016 -0.00002 0.00002 -0.00004 -0.00002 2.05014 R45 2.61891 -0.00000 -0.00002 -0.00001 -0.00003 2.61888 R46 2.04857 -0.00000 -0.00004 -0.00000 -0.00004 2.04853 R47 2.65178 0.00000 0.00005 0.00000 0.00005 2.65183 R48 2.04986 -0.00001 0.00002 -0.00002 0.00000 2.04987 R49 2.64950 0.00001 -0.00003 0.00002 -0.00000 2.64950 R50 2.05012 -0.00001 0.00003 -0.00001 0.00001 2.05014 R51 2.69968 -0.00002 -0.00002 -0.00003 -0.00005 2.69963 A1 1.56324 -0.00001 0.00005 -0.00006 -0.00000 1.56323 A2 1.86973 -0.00001 -0.00013 0.00003 -0.00010 1.86963 A3 2.09781 0.00001 0.00002 0.00003 0.00005 2.09786 A4 1.91027 -0.00000 0.00001 -0.00001 0.00000 1.91027 A5 2.27473 -0.00001 -0.00005 -0.00001 -0.00006 2.27467 A6 1.95690 -0.00002 -0.00002 0.00001 -0.00001 1.95690 A7 1.79364 -0.00001 -0.00004 0.00000 -0.00004 1.79360 A8 1.79191 -0.00004 0.00007 -0.00007 -0.00000 1.79191 A9 1.87358 0.00001 -0.00005 0.00001 -0.00004 1.87354 A10 1.90498 -0.00000 -0.00015 0.00007 -0.00008 1.90490 A11 1.93144 -0.00000 0.00005 -0.00001 0.00004 1.93148 A12 1.91903 -0.00001 0.00006 -0.00007 -0.00001 1.91902 A13 1.90850 -0.00001 0.00004 -0.00003 0.00001 1.90851 A14 1.92564 0.00001 0.00005 0.00002 0.00008 1.92571 A15 1.94252 0.00002 0.00001 0.00004 0.00005 1.94256 A16 1.97272 -0.00000 0.00002 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-0.00013 D114 -3.14103 -0.00000 -0.00029 -0.00000 -0.00030 -3.14132 D115 3.14031 0.00000 0.00007 0.00002 0.00009 3.14040 D116 -0.00070 0.00000 -0.00010 0.00001 -0.00009 -0.00079 D117 -0.00007 0.00000 0.00015 0.00001 0.00016 0.00009 D118 -3.14147 0.00000 -0.00009 0.00003 -0.00006 -3.14153 D119 3.14038 -0.00000 0.00065 -0.00000 0.00064 3.14102 D120 -0.00102 0.00000 0.00041 0.00001 0.00042 -0.00060 D121 0.00039 -0.00000 -0.00027 -0.00001 -0.00028 0.00011 D122 -3.14140 -0.00000 -0.00003 -0.00003 -0.00006 -3.14146 D123 3.14140 0.00000 -0.00010 -0.00000 -0.00010 3.14130 D124 -0.00039 -0.00000 0.00014 -0.00002 0.00012 -0.00027 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.056698 0.000006 NO RMS Displacement 0.008458 0.000004 NO Predicted change in Energy=-6.602002D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751345 -1.723313 2.560649 2 9 0 -3.568041 -1.139989 1.733584 3 9 0 -7.012539 -1.108110 -1.432847 4 8 0 -0.873760 0.286539 -1.261291 5 7 0 -2.126503 2.040365 0.727874 6 7 0 1.549328 -1.018597 0.230055 7 7 0 -1.819228 2.741519 -0.385903 8 7 0 -3.478661 3.762647 0.747725 9 7 0 8.657536 0.940324 -1.667025 10 6 0 -1.560835 -0.211717 -0.140350 11 6 0 -0.887455 -1.564547 0.255218 12 6 0 -1.435220 0.800602 1.023026 13 6 0 -3.038476 -0.458041 -0.475993 14 6 0 -0.806851 -2.516573 -0.941360 15 6 0 0.477783 -1.386761 0.865430 16 6 0 -3.968847 -0.905630 0.463683 17 6 0 -3.520722 -0.243605 -1.769506 18 6 0 2.651374 -0.971594 1.055262 19 6 0 -5.304637 -1.131463 0.174258 20 6 0 -4.853051 -0.456291 -2.111351 21 6 0 -3.116815 2.660921 1.387586 22 6 0 2.403960 -1.323635 2.359945 23 6 0 -5.723961 -0.897185 -1.127073 24 6 0 3.947633 -0.565809 0.492315 25 6 0 -2.660414 3.762074 -0.330428 26 6 0 5.112416 -0.522100 1.274585 27 6 0 4.032167 -0.210263 -0.862505 28 6 0 6.323794 -0.136163 0.725377 29 6 0 5.238632 0.177369 -1.423543 30 6 0 6.394474 0.216879 -0.630935 31 6 0 7.641775 0.615575 -1.202018 32 1 0 -1.528145 -2.013435 1.020187 33 1 0 -0.376766 1.024350 1.178596 34 1 0 -1.856005 0.401536 1.945746 35 1 0 -0.152793 -2.104429 -1.711135 36 1 0 -1.798424 -2.679501 -1.371295 37 1 0 -0.407013 -3.483069 -0.623705 38 1 0 -1.071077 1.242082 -1.318421 39 1 0 -2.817226 0.092872 -2.522597 40 1 0 -5.989227 -1.477484 0.939410 41 1 0 -5.213819 -0.286363 -3.119501 42 1 0 -3.529971 2.285665 2.313530 43 1 0 3.087345 -1.371442 3.195627 44 1 0 -2.674450 4.527759 -1.094077 45 1 0 5.079904 -0.792548 2.324718 46 1 0 3.133770 -0.242359 -1.468299 47 1 0 7.217312 -0.106591 1.339719 48 1 0 5.291982 0.450347 -2.472168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436373 0.000000 3 F 8.752393 4.678875 0.000000 4 O 4.613859 4.273572 6.297546 0.000000 5 N 5.079995 3.633750 6.201206 2.932925 0.000000 6 N 2.562239 5.335054 8.722318 3.130311 4.807994 7 N 5.935043 4.755700 6.548756 2.772569 1.351494 8 N 7.160685 5.001575 6.400583 4.785915 2.189744 9 N 9.352862 12.859105 15.805131 9.562303 11.101402 10 C 3.863482 2.898654 5.674076 1.406002 2.479045 11 C 2.832999 3.090527 6.369816 2.393013 3.841098 12 C 3.676344 2.969800 6.385998 2.407821 1.449827 13 C 5.018451 2.372282 4.139002 2.420143 2.919421 14 C 3.914243 4.083440 6.382468 2.822104 5.029265 15 C 1.749820 4.145272 7.839939 3.024822 4.306555 16 C 5.229349 1.352116 3.591919 3.738499 3.484669 17 C 6.260218 3.616266 3.612962 2.746952 3.660229 18 C 2.537987 6.258563 9.980007 4.401805 5.657490 19 C 6.536058 2.333952 2.345264 4.868696 4.524104 20 C 7.405551 4.111231 2.355552 4.136322 4.661390 21 C 5.963241 3.843207 6.110409 4.205417 1.342023 22 C 1.712063 6.007566 10.153924 5.142903 5.874116 23 C 7.497424 3.590307 1.341052 4.994364 5.001173 24 C 3.979205 7.639096 11.141172 5.200717 6.613831 25 C 7.077280 5.395754 6.623821 4.017210 2.090298 26 C 4.702745 8.714517 12.437369 6.551249 7.698511 27 C 4.977056 8.085000 11.095808 4.947116 6.747136 28 C 6.077784 9.993626 13.544755 7.478657 8.726099 29 C 6.294610 9.447771 12.318431 6.115519 7.895858 30 C 6.767235 10.328783 13.496172 7.295850 8.819213 31 C 8.191830 11.720058 14.757144 8.522095 10.058517 32 H 2.766454 2.330884 6.075819 3.305034 4.108136 33 H 3.276027 3.895717 7.443151 2.597002 2.072925 34 H 3.419264 2.313521 6.346949 3.356057 2.059646 35 H 4.383019 4.945721 6.937306 2.537496 5.198425 36 H 4.782865 3.891261 5.446104 3.108777 5.176029 37 H 3.818199 4.586822 7.065983 3.851534 5.940685 38 H 5.211715 4.606933 6.390420 0.977374 2.436904 39 H 6.470906 4.494302 4.497840 2.324965 3.851674 40 H 6.937158 2.570361 2.609830 5.841479 5.228828 41 H 8.361347 5.195161 2.599127 4.755763 5.454125 42 H 5.870489 3.474607 6.138512 4.881733 2.131713 43 H 2.446202 6.818013 11.113045 6.188972 6.701824 44 H 8.010555 6.396682 7.120168 4.610683 3.131594 45 H 4.433781 8.675086 12.666730 7.033492 7.906176 46 H 4.909337 7.481448 10.183239 4.047577 6.140397 47 H 6.775927 10.841904 14.531993 8.507952 9.606803 48 H 7.118386 9.935669 12.446293 6.285652 8.234218 6 7 8 9 10 6 N 0.000000 7 N 5.085769 0.000000 8 N 6.957654 2.254226 0.000000 9 N 7.613337 10.707388 12.691879 0.000000 10 C 3.234404 2.974670 4.501367 10.395818 0.000000 11 C 2.497319 4.452128 5.944402 10.053668 1.562071 12 C 3.584106 2.428929 3.609037 10.446034 1.547260 13 C 4.675540 3.425181 4.416498 11.839369 1.535172 14 C 3.027825 5.383397 7.029949 10.102046 2.553913 15 C 1.299021 4.887206 6.494898 8.873388 2.558962 16 C 5.524274 4.317911 4.702529 12.937272 2.577769 17 C 5.504931 3.704106 4.731626 12.236100 2.548788 18 C 1.377563 5.987524 7.751448 6.865876 4.444053 19 C 6.855121 5.240405 5.255033 14.234637 3.867940 20 C 6.840236 4.733629 5.278514 13.589846 3.844912 21 C 6.054058 2.198975 1.324445 12.285212 3.606620 22 C 2.315140 6.473057 7.941961 7.774909 4.817409 23 C 7.399816 5.388547 5.501844 14.508461 4.333025 24 C 2.454722 6.705696 8.599454 5.395773 5.555976 25 C 6.394598 1.323708 1.353493 11.740730 4.127495 26 C 3.746084 7.839395 9.614741 4.833180 6.828665 27 C 2.830473 6.571072 8.648086 4.833750 5.639431 28 C 4.880528 8.707744 10.549376 3.511234 7.932375 29 C 4.216122 7.580564 9.672633 3.511450 6.930421 30 C 5.073771 8.596438 10.580736 2.591968 7.981937 31 C 6.468328 9.731200 11.720480 1.163384 9.300516 32 H 3.329392 4.967032 6.102613 10.940470 2.143386 33 H 2.963646 2.734415 4.160009 9.472235 2.160902 34 H 4.068988 3.303553 3.919864 11.130002 2.194311 35 H 2.800798 5.293058 7.178439 9.321714 2.834133 36 H 4.065755 5.509889 6.986753 11.068770 2.767965 37 H 3.260337 6.387205 7.988507 10.140067 3.502382 38 H 3.791434 1.917714 4.051995 9.739532 1.934230 39 H 5.280081 3.546377 4.959814 11.537779 2.710423 40 H 7.585748 6.078267 5.813662 15.072059 4.730613 41 H 7.582602 5.306965 5.861800 14.001033 4.714362 42 H 6.407675 3.228217 2.153104 12.891473 4.016956 43 H 3.359258 7.336093 8.686975 7.747043 5.837747 44 H 7.096175 2.103228 2.150438 11.900078 4.961085 45 H 4.111408 8.211889 9.822716 5.633499 7.107274 46 H 2.448960 5.882796 8.042082 5.652453 4.878904 47 H 5.847149 9.630605 11.389701 3.494393 8.902670 48 H 4.844302 7.757014 9.912780 3.495037 7.268893 11 12 13 14 15 11 C 0.000000 12 C 2.546273 0.000000 13 C 2.527038 2.530152 0.000000 14 C 1.531225 3.906061 3.071526 0.000000 15 C 1.505935 2.910151 3.876340 2.488222 0.000000 16 C 3.157944 3.105376 1.396037 3.816740 4.490591 17 C 3.574702 3.638395 1.397039 3.635561 4.923183 18 C 3.676271 4.454433 5.914632 4.281679 2.221013 19 C 4.439101 4.407455 2.451899 4.836653 5.829174 20 C 4.749194 4.804755 2.442761 4.688857 6.176147 21 C 4.909876 2.534058 3.634141 6.129140 5.438521 22 C 3.914246 4.586833 6.197734 4.757207 2.438794 23 C 5.074239 5.089077 2.797961 5.180239 6.532334 24 C 4.942849 5.578875 7.053719 5.335355 3.585113 25 C 5.644400 3.478972 4.239515 6.574978 6.147264 26 C 6.174484 6.684637 8.337006 6.627674 4.732322 27 C 5.223606 5.871065 7.085533 5.361098 4.123536 28 C 7.366372 7.821025 9.444522 7.700030 5.979921 29 C 6.586459 7.135435 8.355364 6.636090 5.509227 30 C 7.548857 8.023742 9.458334 7.708904 6.310151 31 C 8.923241 9.347561 10.758602 9.014298 7.720523 32 H 1.094149 2.815573 2.634181 2.149669 2.107230 33 H 2.795678 1.092973 3.466965 4.149376 2.577165 34 H 2.767934 1.089829 2.828768 4.236917 3.132356 35 H 2.167429 4.190402 3.544480 1.090966 2.747975 36 H 2.172218 4.239788 2.697068 1.092981 3.443143 37 H 2.164268 4.703060 4.012133 1.093110 2.719356 38 H 3.222922 2.410368 2.733269 3.786750 3.752198 39 H 3.766605 3.870693 2.130973 3.653919 4.952285 40 H 5.148182 5.092705 3.427764 5.610172 6.468069 41 H 5.633819 5.711377 3.427788 5.398102 7.034550 42 H 5.103300 2.873812 3.943466 6.408680 5.625460 43 H 4.947962 5.467319 7.200054 5.795753 3.498552 44 H 6.490774 4.462007 5.037136 7.289298 6.982678 45 H 6.363033 6.832231 8.594415 6.949346 4.864374 46 H 4.570442 5.307555 6.255222 4.580197 3.716209 47 H 8.305963 8.705723 10.421205 8.683232 6.876412 48 H 7.048678 7.589091 8.614314 6.952823 6.139303 16 17 18 19 20 16 C 0.000000 17 C 2.371966 0.000000 18 C 6.646928 6.826716 0.000000 19 C 1.385316 2.783677 8.006237 0.000000 20 C 2.759443 1.391831 8.161457 2.425654 0.000000 21 C 3.781513 4.308902 6.824779 4.543226 4.997408 22 C 6.662072 7.302101 1.373806 8.014775 8.567904 23 C 2.368755 2.386241 8.655309 1.387149 1.386245 24 C 7.923822 7.809992 1.470326 9.274999 9.178404 25 C 4.912237 4.342412 7.248644 5.585098 5.076805 26 C 9.125459 9.158336 2.511349 10.492713 10.525181 27 C 8.139935 7.607226 2.482749 9.439247 8.975926 28 C 10.324681 10.156302 3.780666 11.683953 11.535657 29 C 9.461088 8.776286 3.762777 10.743674 10.134924 30 C 10.481253 9.990971 4.273936 11.804049 11.364489 31 C 11.827729 11.209888 5.702501 13.136052 12.573642 32 H 2.737509 3.858114 4.307556 3.969302 4.825581 33 H 4.139924 4.492602 3.628861 5.471757 5.749189 34 H 2.892974 4.121964 4.795301 4.169090 5.116463 35 H 4.552936 3.848249 4.098734 5.571612 4.996895 36 H 3.350298 3.009729 5.348441 4.132636 3.849817 37 H 4.529047 4.637043 4.298856 5.491222 5.580478 38 H 4.023138 2.900260 4.938762 5.077877 4.220964 39 H 3.352776 1.084099 6.621160 3.867717 2.148322 40 H 2.152967 3.867066 8.656173 1.083445 3.411873 41 H 3.843522 2.165847 8.930815 3.401660 1.084156 42 H 3.714688 4.802965 7.099437 4.404847 5.371074 43 H 7.580920 8.342129 2.220611 8.922534 9.594343 44 H 5.798603 4.892678 7.951537 6.368151 5.533706 45 H 9.238839 9.541215 2.746149 10.610279 10.883721 46 H 7.390511 6.661305 2.670739 8.642639 8.015522 47 H 11.248825 11.179956 4.655850 12.617760 12.558895 48 H 9.809223 8.867866 4.630063 11.036032 10.191853 21 22 23 24 25 21 C 0.000000 22 C 6.877581 0.000000 23 C 5.077484 8.854618 0.000000 24 C 7.817910 2.538753 9.811827 0.000000 25 C 2.091031 7.664882 5.632820 7.941898 0.000000 26 C 8.824094 3.025921 11.105662 1.403773 9.019263 27 C 8.025867 3.778206 9.783859 1.403245 7.800846 28 C 9.868500 4.409876 12.213072 2.425913 9.850227 29 C 9.158819 4.960157 11.019120 2.426830 8.742993 30 C 10.025587 5.219459 12.179646 2.803806 9.728808 31 C 11.253300 6.624411 13.451281 4.232389 10.807184 32 H 4.950602 4.210965 4.843719 5.688445 6.038435 33 H 3.198423 3.826363 6.131958 4.658327 3.871348 34 H 2.646886 4.614658 5.107835 6.060563 4.137784 35 H 6.410621 4.870351 5.730312 4.902656 6.527662 36 H 6.153834 5.781051 4.318117 6.399836 6.581816 37 H 7.009774 4.633237 5.933811 5.358996 7.593149 38 H 3.677039 5.673549 5.124686 5.633354 3.138866 39 H 4.687660 7.287420 3.372952 7.435514 4.277059 40 H 5.057470 8.513940 2.162745 9.988605 6.336123 41 H 5.779078 9.440912 2.145488 9.851675 5.539734 42 H 1.081151 6.945555 5.175121 8.207453 3.150624 43 H 7.617123 1.080586 9.825975 2.949074 8.474832 44 H 3.136785 8.482884 6.223394 8.503708 1.081494 45 H 8.943761 2.728365 11.342368 2.165907 9.365196 46 H 7.460223 4.044407 8.888455 2.147323 7.134620 47 H 10.698392 5.068572 13.197979 3.408780 10.738968 48 H 9.512738 5.902287 11.179272 3.409986 8.876664 26 27 28 29 30 26 C 0.000000 27 C 2.414816 0.000000 28 C 1.384923 2.788981 0.000000 29 C 2.790176 1.385850 2.427701 0.000000 30 C 2.412628 2.411757 1.403288 1.402055 0.000000 31 C 3.718269 3.718407 2.452965 2.452793 1.428584 32 H 6.810716 6.141093 8.078614 7.520685 8.394546 33 H 5.703669 5.012889 6.815402 6.246695 7.055219 34 H 7.061335 6.552186 8.287794 7.857241 8.645450 35 H 6.256255 4.671395 7.194223 5.861466 7.030080 36 H 7.708098 6.352306 8.765559 7.595037 8.721280 37 H 6.544840 5.520380 7.637117 6.775828 7.742732 38 H 6.933369 5.325436 7.794920 6.399773 7.566911 39 H 8.813400 7.054217 9.703610 8.130923 9.404743 40 H 11.147717 10.260657 12.387713 11.592537 12.597338 41 H 11.224736 9.517777 12.162326 10.599296 11.882706 42 H 9.146246 8.573377 10.270549 9.762122 10.556722 43 H 2.917653 4.325444 4.254722 5.325748 5.301175 44 H 9.578462 8.214694 10.297135 9.036112 10.052044 45 H 1.084887 3.405173 2.129788 3.874970 3.388647 46 H 3.393627 1.084036 3.872950 2.146770 3.397686 47 H 2.146503 3.873717 1.084742 3.410487 2.159901 48 H 3.875055 2.148151 3.410707 1.084886 2.158734 31 32 33 34 35 31 C 0.000000 32 H 9.794760 0.000000 33 H 8.374451 3.252523 0.000000 34 H 10.008100 2.606960 1.778922 0.000000 35 H 8.271210 3.059411 4.264970 4.749061 0.000000 36 H 10.000177 2.497174 4.716096 4.527567 1.776035 37 H 9.050763 2.473690 4.854485 4.877685 1.774198 38 H 8.736123 4.034401 2.600878 3.460840 3.492365 39 H 10.554992 4.318516 4.530158 4.580973 3.547648 40 H 13.956032 4.493887 6.149480 4.650479 6.440684 41 H 13.029065 5.805514 6.602173 6.115951 5.559033 42 H 11.830309 4.915517 3.580739 2.547032 6.846619 43 H 6.635538 5.142708 4.669936 5.398366 5.925545 44 H 11.033646 6.969315 4.766369 5.190000 7.122180 45 H 4.580815 6.845340 5.864296 7.048141 6.737230 46 H 4.596637 5.573394 4.575420 6.080144 3.785204 47 H 2.676213 8.956627 7.679519 9.107719 8.222987 48 H 2.676212 8.048658 6.766998 8.403217 6.062312 36 37 38 39 40 36 H 0.000000 37 H 1.772184 0.000000 38 H 3.988815 4.821894 0.000000 39 H 3.170095 4.711929 2.412419 0.000000 40 H 4.934271 6.134070 6.056570 4.951071 0.000000 41 H 4.521975 6.289143 4.768894 2.498754 4.300557 42 H 6.420986 7.187385 4.508469 5.357656 4.700790 43 H 6.814582 5.590778 6.670803 8.349028 9.353391 44 H 7.265595 8.338818 3.662896 4.661468 7.154422 45 H 8.033212 6.785157 7.432816 9.308335 11.176488 46 H 5.502327 4.873672 4.461700 6.052956 9.515864 47 H 9.759762 8.566561 8.808065 10.754033 13.283534 48 H 7.828264 7.167085 6.515097 8.117240 11.942406 41 42 43 44 45 41 H 0.000000 42 H 6.242475 0.000000 43 H 10.486542 7.611925 0.000000 44 H 5.807453 4.167816 9.295183 0.000000 45 H 11.655749 9.143603 2.250310 10.006190 0.000000 46 H 8.509445 8.068369 4.798874 7.525257 4.298503 47 H 13.207952 11.053294 4.701157 11.191404 2.451382 48 H 10.551476 10.202850 6.348483 9.054748 4.959827 46 47 48 46 H 0.000000 47 H 4.957692 0.000000 48 H 2.479007 4.306687 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740635 0.0623460 0.0595042 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4063401560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000012 -0.000345 0.000098 Rot= 1.000000 -0.000197 -0.000026 0.000053 Ang= -0.02 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= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3024 2458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935449 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000032933 -0.000007800 0.000054201 2 9 0.000007465 -0.000007899 0.000001956 3 9 0.000011618 0.000002465 -0.000001809 4 8 -0.000017014 0.000008448 0.000021647 5 7 0.000020670 -0.000006436 -0.000052377 6 7 -0.000017371 -0.000005555 -0.000033930 7 7 -0.000007492 -0.000016634 0.000032381 8 7 -0.000047157 0.000039905 0.000032723 9 7 0.000029793 0.000011326 -0.000012269 10 6 -0.000011212 0.000026522 -0.000032039 11 6 0.000005931 -0.000019077 -0.000002238 12 6 -0.000003384 -0.000008815 0.000025543 13 6 0.000019688 -0.000007972 0.000072819 14 6 -0.000000393 0.000032189 0.000017107 15 6 -0.000009669 0.000005918 -0.000050009 16 6 0.000018129 0.000016890 -0.000048333 17 6 -0.000011961 -0.000004942 -0.000015474 18 6 0.000031804 0.000002329 0.000009392 19 6 -0.000007695 -0.000004771 -0.000004933 20 6 0.000033560 0.000015062 -0.000011178 21 6 0.000006081 0.000016040 -0.000004228 22 6 -0.000024337 -0.000001229 -0.000021105 23 6 -0.000032888 -0.000010860 0.000025476 24 6 -0.000020137 0.000003034 -0.000011144 25 6 0.000024735 -0.000034425 -0.000002008 26 6 -0.000019820 -0.000015657 0.000016273 27 6 -0.000000960 -0.000011721 0.000040438 28 6 0.000045268 0.000016028 -0.000023528 29 6 0.000001169 0.000011276 -0.000033625 30 6 -0.000005051 -0.000005766 0.000024007 31 6 -0.000034591 -0.000009835 0.000014208 32 1 -0.000014930 -0.000000414 -0.000009610 33 1 -0.000001699 -0.000003151 0.000001915 34 1 0.000007356 0.000000459 -0.000000091 35 1 0.000001969 -0.000003213 -0.000008853 36 1 -0.000000687 0.000000223 -0.000002431 37 1 0.000004875 0.000000898 -0.000002579 38 1 0.000002891 -0.000016947 0.000004124 39 1 -0.000008482 0.000002725 -0.000006791 40 1 -0.000000014 0.000000566 -0.000003478 41 1 0.000001208 0.000003182 0.000001723 42 1 0.000005960 -0.000013749 -0.000004713 43 1 0.000003112 0.000003166 0.000002378 44 1 -0.000002221 0.000000691 0.000011118 45 1 -0.000014999 -0.000006302 -0.000010315 46 1 0.000001189 0.000003743 -0.000004820 47 1 -0.000005582 -0.000000682 -0.000006947 48 1 0.000002341 0.000000767 0.000011424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072819 RMS 0.000019102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049478 RMS 0.000011109 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.15D-09 DEPred=-6.60D-08 R= 1.39D-01 Trust test= 1.39D-01 RLast= 2.78D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00033 0.00196 0.00293 0.00373 0.00468 Eigenvalues --- 0.00746 0.00980 0.01283 0.01468 0.01493 Eigenvalues --- 0.01765 0.01793 0.01798 0.02018 0.02052 Eigenvalues --- 0.02063 0.02126 0.02132 0.02155 0.02170 Eigenvalues --- 0.02172 0.02179 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02269 0.02279 Eigenvalues --- 0.02433 0.02485 0.02509 0.02882 0.03608 Eigenvalues --- 0.03839 0.04830 0.04969 0.05067 0.05392 Eigenvalues --- 0.05611 0.05635 0.05683 0.05824 0.06041 Eigenvalues --- 0.06692 0.07956 0.08768 0.09364 0.12622 Eigenvalues --- 0.14746 0.15746 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16016 0.16024 Eigenvalues --- 0.16059 0.16140 0.16240 0.16516 0.17054 Eigenvalues --- 0.17666 0.18876 0.19362 0.21951 0.22291 Eigenvalues --- 0.22629 0.23152 0.23256 0.23784 0.23999 Eigenvalues --- 0.24254 0.24464 0.24815 0.24975 0.25006 Eigenvalues --- 0.25088 0.25468 0.25800 0.26156 0.26540 Eigenvalues --- 0.27085 0.27798 0.28567 0.29331 0.31402 Eigenvalues --- 0.31789 0.32524 0.33847 0.34258 0.34427 Eigenvalues --- 0.34458 0.34503 0.34643 0.34821 0.35158 Eigenvalues --- 0.35400 0.35404 0.35467 0.35487 0.35515 Eigenvalues --- 0.35599 0.35695 0.35874 0.36057 0.36569 Eigenvalues --- 0.37135 0.40062 0.41264 0.41687 0.42439 Eigenvalues --- 0.42826 0.43194 0.44648 0.45625 0.46250 Eigenvalues --- 0.46688 0.46794 0.47447 0.47518 0.47528 Eigenvalues --- 0.48080 0.48193 0.49149 0.51373 0.52396 Eigenvalues --- 0.52998 0.55111 0.56565 0.60022 0.61961 Eigenvalues --- 0.64593 0.65613 1.27428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.98022120D-07. DIIS inversion failure, remove point 10. 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 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44274 1.75067 -2.00000 1.00419 -0.19760 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00564893 RMS(Int)= 0.00001472 Iteration 2 RMS(Cart)= 0.00002476 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 3.30668 0.00005 0.00002 0.00011 0.00013 3.30681 R2 3.23533 -0.00003 0.00003 -0.00002 0.00001 3.23534 R3 2.55513 0.00001 0.00000 0.00003 0.00003 2.55516 R4 2.53422 -0.00001 0.00000 -0.00006 -0.00005 2.53417 R5 2.65696 -0.00003 0.00001 -0.00006 -0.00005 2.65691 R6 1.84697 -0.00002 0.00001 -0.00003 -0.00002 1.84695 R7 2.55395 -0.00005 -0.00001 -0.00004 -0.00005 2.55390 R8 2.73978 -0.00001 0.00002 -0.00006 -0.00004 2.73974 R9 2.53606 0.00001 -0.00000 0.00004 0.00004 2.53610 R10 2.45479 0.00001 0.00001 -0.00001 0.00000 2.45480 R11 2.60322 0.00002 -0.00003 0.00002 -0.00001 2.60321 R12 2.50145 -0.00000 -0.00001 0.00000 -0.00000 2.50145 R13 2.50284 0.00001 -0.00000 -0.00002 -0.00002 2.50282 R14 2.55773 0.00003 -0.00000 0.00003 0.00003 2.55777 R15 2.19848 0.00003 -0.00000 0.00002 0.00001 2.19849 R16 2.95189 -0.00001 -0.00001 0.00007 0.00006 2.95195 R17 2.92390 -0.00001 0.00000 -0.00000 0.00000 2.92390 R18 2.90105 -0.00003 -0.00002 -0.00002 -0.00004 2.90101 R19 2.89360 -0.00003 -0.00001 -0.00003 -0.00004 2.89356 R20 2.84580 -0.00001 -0.00001 -0.00002 -0.00002 2.84578 R21 2.06764 0.00000 0.00001 -0.00001 -0.00000 2.06764 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05948 -0.00000 0.00001 -0.00002 -0.00002 2.05946 R24 2.63813 -0.00004 -0.00001 -0.00003 -0.00004 2.63809 R25 2.64002 0.00002 -0.00000 0.00004 0.00004 2.64006 R26 2.06163 0.00000 -0.00000 0.00001 0.00000 2.06163 R27 2.06543 0.00000 0.00000 -0.00001 -0.00001 2.06542 R28 2.06568 0.00000 0.00000 -0.00001 -0.00000 2.06568 R29 2.61787 0.00001 0.00001 -0.00002 -0.00001 2.61786 R30 2.63018 -0.00002 -0.00000 -0.00003 -0.00003 2.63015 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59612 -0.00001 -0.00002 0.00000 -0.00002 2.59610 R33 2.77851 -0.00003 -0.00006 0.00002 -0.00004 2.77848 R34 2.62133 -0.00001 -0.00001 0.00002 0.00001 2.62134 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61962 0.00002 0.00000 0.00003 0.00003 2.61965 R37 2.04876 -0.00000 -0.00000 0.00001 0.00000 2.04876 R38 2.04308 -0.00001 0.00000 -0.00001 -0.00001 2.04307 R39 2.04201 0.00000 0.00003 -0.00001 0.00003 2.04204 R40 2.65275 -0.00001 -0.00005 0.00003 -0.00002 2.65273 R41 2.65175 -0.00002 -0.00003 0.00001 -0.00002 2.65173 R42 2.04373 -0.00000 -0.00000 -0.00001 -0.00001 2.04372 R43 2.61713 0.00003 0.00002 0.00001 0.00003 2.61716 R44 2.05014 -0.00001 0.00001 -0.00003 -0.00002 2.05012 R45 2.61888 0.00001 0.00001 -0.00001 -0.00000 2.61888 R46 2.04853 0.00000 0.00002 -0.00001 0.00001 2.04854 R47 2.65183 -0.00002 -0.00002 0.00001 -0.00001 2.65182 R48 2.04987 -0.00001 0.00000 -0.00001 -0.00001 2.04986 R49 2.64950 0.00001 0.00001 0.00001 0.00002 2.64952 R50 2.05014 -0.00001 -0.00000 -0.00001 -0.00001 2.05013 R51 2.69963 -0.00001 0.00002 -0.00003 -0.00001 2.69962 A1 1.56323 -0.00001 0.00001 -0.00004 -0.00003 1.56320 A2 1.86963 -0.00000 -0.00002 -0.00001 -0.00002 1.86961 A3 2.09786 0.00001 0.00001 0.00000 0.00001 2.09787 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27467 -0.00001 -0.00001 -0.00001 -0.00001 2.27466 A6 1.95690 -0.00002 -0.00004 0.00000 -0.00004 1.95686 A7 1.79360 -0.00000 0.00000 -0.00002 -0.00002 1.79358 A8 1.79191 -0.00004 -0.00001 -0.00006 -0.00006 1.79185 A9 1.87354 0.00001 -0.00000 0.00000 -0.00000 1.87354 A10 1.90490 -0.00000 -0.00000 -0.00004 -0.00005 1.90485 A11 1.93148 -0.00000 0.00003 -0.00001 0.00002 1.93149 A12 1.91902 -0.00000 0.00000 0.00000 0.00001 1.91902 A13 1.90851 -0.00001 -0.00004 -0.00000 -0.00004 1.90847 A14 1.92571 0.00001 0.00002 0.00005 0.00007 1.92578 A15 1.94256 0.00001 -0.00001 0.00001 -0.00000 1.94256 A16 1.97270 -0.00000 -0.00004 -0.00004 -0.00009 1.97262 A17 1.85452 -0.00001 0.00001 -0.00005 -0.00004 1.85448 A18 1.92019 -0.00001 -0.00000 -0.00007 -0.00007 1.92012 A19 1.89874 0.00000 0.00001 0.00006 0.00007 1.89880 A20 1.87129 0.00001 0.00005 0.00010 0.00015 1.87144 A21 1.94732 -0.00002 0.00002 -0.00012 -0.00010 1.94722 A22 1.89196 0.00001 0.00001 0.00001 0.00002 1.89198 A23 1.87694 0.00001 -0.00001 0.00005 0.00004 1.87698 A24 1.89608 0.00000 -0.00001 -0.00003 -0.00004 1.89604 A25 1.94516 0.00001 -0.00000 0.00008 0.00008 1.94524 A26 1.90536 -0.00001 -0.00001 0.00002 0.00001 1.90537 A27 2.14807 0.00001 -0.00001 0.00007 0.00006 2.14813 A28 2.10605 -0.00001 0.00001 -0.00004 -0.00003 2.10602 A29 2.02905 -0.00001 0.00000 -0.00003 -0.00003 2.02903 A30 1.92630 0.00001 -0.00002 0.00003 0.00001 1.92631 A31 1.93084 -0.00000 0.00002 0.00000 0.00002 1.93086 A32 1.91973 -0.00001 0.00000 -0.00004 -0.00003 1.91969 A33 1.89934 -0.00000 0.00001 0.00001 0.00002 1.89936 A34 1.89628 -0.00000 -0.00001 -0.00001 -0.00002 1.89626 A35 1.89057 0.00000 -0.00000 0.00000 0.00000 1.89057 A36 1.98167 0.00000 0.00001 0.00000 0.00001 1.98167 A37 2.10783 0.00001 0.00008 0.00005 0.00014 2.10796 A38 2.19332 -0.00001 -0.00009 -0.00006 -0.00014 2.19317 A39 2.08311 -0.00001 -0.00001 -0.00001 -0.00002 2.08309 A40 2.04182 -0.00000 0.00001 -0.00002 -0.00001 2.04180 A41 2.15826 0.00001 0.00000 0.00003 0.00003 2.15829 A42 2.13458 0.00000 -0.00000 0.00001 0.00001 2.13459 A43 2.05650 0.00001 0.00001 0.00000 0.00001 2.05651 A44 2.09208 -0.00001 -0.00001 -0.00001 -0.00002 2.09206 A45 1.99992 0.00001 0.00007 -0.00002 0.00006 1.99998 A46 2.07756 0.00003 0.00003 -0.00001 0.00002 2.07758 A47 2.20570 -0.00004 -0.00011 0.00003 -0.00008 2.20563 A48 2.04874 -0.00000 -0.00000 0.00000 0.00000 2.04874 A49 2.11040 0.00000 -0.00000 0.00003 0.00003 2.11043 A50 2.12405 -0.00000 0.00000 -0.00004 -0.00004 2.12402 A51 2.06645 0.00000 0.00000 0.00002 0.00002 2.06646 A52 2.12114 -0.00000 -0.00001 0.00001 0.00000 2.12114 A53 2.09560 -0.00000 0.00000 -0.00002 -0.00002 2.09558 A54 1.92704 0.00002 0.00000 0.00003 0.00003 1.92708 A55 2.14422 -0.00002 0.00000 -0.00007 -0.00007 2.14415 A56 2.21190 0.00000 -0.00001 0.00004 0.00003 2.21193 A57 1.92303 0.00002 -0.00005 0.00005 0.00000 1.92303 A58 2.10537 -0.00001 0.00017 -0.00006 0.00011 2.10548 A59 2.25479 -0.00001 -0.00012 0.00001 -0.00011 2.25467 A60 2.06895 0.00001 0.00000 0.00002 0.00003 2.06898 A61 2.08495 -0.00000 -0.00000 0.00001 0.00001 2.08496 A62 2.12928 -0.00001 -0.00000 -0.00003 -0.00004 2.12925 A63 2.12557 -0.00003 -0.00012 0.00003 -0.00009 2.12549 A64 2.08598 0.00002 0.00004 -0.00003 0.00001 2.08599 A65 2.07163 0.00000 0.00008 0.00000 0.00008 2.07171 A66 2.00191 0.00002 0.00001 0.00005 0.00005 2.00196 A67 2.12293 -0.00001 0.00000 -0.00003 -0.00002 2.12290 A68 2.15834 -0.00002 -0.00001 -0.00002 -0.00003 2.15831 A69 2.11001 0.00000 -0.00002 -0.00000 -0.00002 2.10999 A70 2.10225 -0.00002 -0.00017 0.00002 -0.00016 2.10209 A71 2.07093 0.00002 0.00020 -0.00002 0.00018 2.07111 A72 2.11084 0.00000 -0.00006 0.00001 -0.00004 2.11080 A73 2.07387 0.00000 0.00002 -0.00001 0.00001 2.07388 A74 2.09847 -0.00001 0.00004 -0.00000 0.00004 2.09851 A75 2.09145 -0.00001 -0.00003 -0.00003 -0.00005 2.09140 A76 2.09844 0.00001 0.00004 0.00002 0.00005 2.09849 A77 2.09329 0.00000 -0.00001 0.00001 -0.00000 2.09329 A78 2.09059 -0.00001 -0.00000 -0.00003 -0.00003 2.09057 A79 2.09959 0.00001 0.00003 0.00002 0.00005 2.09964 A80 2.09300 -0.00000 -0.00003 0.00000 -0.00002 2.09298 A81 2.09184 0.00001 0.00003 0.00004 0.00007 2.09191 A82 2.09504 -0.00001 -0.00001 -0.00003 -0.00004 2.09500 A83 2.09631 -0.00000 -0.00002 -0.00001 -0.00003 2.09628 A84 3.14155 -0.00000 0.00000 0.00001 0.00001 3.14156 A85 3.14151 0.00000 0.00001 -0.00004 -0.00003 3.14148 D1 0.00697 0.00000 -0.00005 0.00006 0.00001 0.00697 D2 3.12065 0.00000 -0.00018 0.00009 -0.00009 3.12057 D3 -0.00353 -0.00000 -0.00014 -0.00004 -0.00018 -0.00371 D4 3.14061 -0.00000 -0.00121 0.00006 -0.00115 3.13946 D5 -2.80411 -0.00000 -0.00023 0.00005 -0.00018 -2.80429 D6 -0.72486 -0.00000 -0.00023 0.00003 -0.00020 -0.72506 D7 1.39756 0.00001 -0.00019 0.00006 -0.00014 1.39743 D8 3.11364 0.00000 0.00008 -0.00011 -0.00003 3.11361 D9 -0.00118 -0.00000 -0.00003 0.00007 0.00004 -0.00115 D10 -0.98150 0.00000 0.00018 -0.00012 0.00006 -0.98145 D11 1.10564 -0.00000 0.00019 -0.00023 -0.00004 1.10560 D12 -3.11963 -0.00000 0.00018 -0.00018 -0.00000 -3.11963 D13 2.12698 0.00000 0.00032 -0.00034 -0.00003 2.12695 D14 -2.06906 -0.00000 0.00032 -0.00045 -0.00013 -2.06919 D15 -0.01115 0.00000 0.00031 -0.00040 -0.00009 -0.01124 D16 -0.00381 -0.00000 0.00001 -0.00011 -0.00010 -0.00391 D17 -3.13837 -0.00000 0.00000 -0.00006 -0.00006 -3.13843 D18 -3.11505 -0.00000 -0.00012 0.00009 -0.00002 -3.11507 D19 0.03357 -0.00000 -0.00012 0.00014 0.00002 0.03359 D20 -0.00831 0.00000 0.00023 -0.00006 0.00017 -0.00815 D21 -3.12039 -0.00000 0.00036 -0.00010 0.00026 -3.12013 D22 0.00560 -0.00000 -0.00035 0.00003 -0.00032 0.00528 D23 -3.13673 -0.00001 0.00029 -0.00003 0.00026 -3.13647 D24 0.00588 0.00000 0.00005 -0.00001 0.00004 0.00592 D25 -3.14031 -0.00000 0.00001 -0.00005 -0.00004 -3.14035 D26 0.00687 0.00000 0.00002 0.00010 0.00011 0.00698 D27 3.14110 0.00000 0.00002 0.00004 0.00007 3.14116 D28 -0.00810 -0.00000 -0.00004 -0.00005 -0.00010 -0.00819 D29 3.13820 0.00000 -0.00000 -0.00001 -0.00001 3.13819 D30 -0.92290 0.00000 -0.00020 -0.00042 -0.00061 -0.92351 D31 1.24829 -0.00001 -0.00025 -0.00053 -0.00077 1.24751 D32 -2.98729 0.00000 -0.00020 -0.00046 -0.00066 -2.98796 D33 -2.99306 0.00000 -0.00019 -0.00037 -0.00056 -2.99362 D34 -0.82187 -0.00001 -0.00024 -0.00048 -0.00072 -0.82259 D35 1.22573 0.00000 -0.00020 -0.00041 -0.00061 1.22512 D36 1.17328 -0.00000 -0.00019 -0.00043 -0.00062 1.17267 D37 -2.93872 -0.00001 -0.00024 -0.00054 -0.00078 -2.93950 D38 -0.89111 -0.00000 -0.00020 -0.00047 -0.00067 -0.89178 D39 1.15742 -0.00000 -0.00001 0.00013 0.00012 1.15754 D40 -0.92729 0.00000 -0.00003 0.00022 0.00019 -0.92710 D41 -3.02726 -0.00000 -0.00001 0.00016 0.00015 -3.02711 D42 -3.07500 0.00000 -0.00001 0.00011 0.00009 -3.07491 D43 1.12348 0.00001 -0.00004 0.00020 0.00016 1.12363 D44 -0.97650 0.00000 -0.00002 0.00014 0.00013 -0.97637 D45 -0.96850 -0.00001 -0.00005 0.00014 0.00009 -0.96840 D46 -3.05320 -0.00000 -0.00007 0.00023 0.00015 -3.05305 D47 1.13001 -0.00000 -0.00005 0.00017 0.00012 1.13013 D48 -3.09896 -0.00001 -0.00009 0.00006 -0.00002 -3.09898 D49 0.04740 -0.00000 0.00002 0.00013 0.00015 0.04755 D50 1.12394 -0.00001 -0.00007 0.00007 -0.00001 1.12394 D51 -2.01289 -0.00000 0.00004 0.00014 0.00017 -2.01271 D52 -0.98884 -0.00000 -0.00006 0.00003 -0.00003 -0.98887 D53 2.15752 0.00000 0.00004 0.00010 0.00015 2.15767 D54 1.12849 0.00000 -0.00014 -0.00005 -0.00020 1.12830 D55 -0.97462 -0.00000 -0.00015 -0.00009 -0.00024 -0.97487 D56 -3.06255 0.00000 -0.00017 -0.00007 -0.00024 -3.06279 D57 -1.07201 0.00000 -0.00007 0.00004 -0.00003 -1.07204 D58 3.10806 0.00000 -0.00008 0.00000 -0.00008 3.10798 D59 1.02013 0.00000 -0.00009 0.00002 -0.00007 1.02006 D60 -3.11711 -0.00000 -0.00013 -0.00008 -0.00021 -3.11732 D61 1.06296 -0.00001 -0.00014 -0.00011 -0.00025 1.06271 D62 -1.02497 -0.00001 -0.00015 -0.00010 -0.00025 -1.02521 D63 1.93162 -0.00001 -0.00014 -0.00074 -0.00088 1.93074 D64 -1.24146 -0.00001 -0.00029 -0.00070 -0.00099 -1.24245 D65 -2.16822 -0.00001 -0.00020 -0.00081 -0.00101 -2.16922 D66 0.94188 -0.00001 -0.00034 -0.00077 -0.00111 0.94077 D67 -0.10610 -0.00001 -0.00016 -0.00072 -0.00088 -0.10698 D68 3.00400 -0.00001 -0.00031 -0.00068 -0.00098 3.00302 D69 -0.00129 -0.00000 0.00007 0.00002 0.00009 -0.00120 D70 3.14126 0.00000 0.00008 0.00008 0.00015 3.14142 D71 3.13574 -0.00001 -0.00003 -0.00005 -0.00008 3.13565 D72 -0.00490 -0.00000 -0.00003 0.00001 -0.00002 -0.00492 D73 3.14131 -0.00000 -0.00008 -0.00005 -0.00013 3.14118 D74 0.00803 -0.00000 -0.00006 -0.00007 -0.00013 0.00790 D75 0.00417 0.00000 0.00002 0.00002 0.00004 0.00421 D76 -3.12911 0.00000 0.00004 -0.00001 0.00003 -3.12908 D77 -3.13855 0.00000 0.00002 0.00004 0.00006 -3.13849 D78 0.00305 0.00000 0.00001 0.00004 0.00006 0.00311 D79 0.00210 -0.00000 0.00002 -0.00002 -0.00000 0.00210 D80 -3.13948 -0.00000 0.00001 -0.00001 -0.00001 -3.13948 D81 -0.00077 -0.00000 -0.00001 -0.00003 -0.00004 -0.00081 D82 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D83 3.13234 -0.00000 -0.00003 -0.00000 -0.00003 3.13231 D84 -0.00789 0.00000 -0.00002 0.00003 0.00001 -0.00788 D85 -0.00025 0.00001 0.00030 0.00001 0.00031 0.00006 D86 3.13851 0.00000 0.00149 -0.00010 0.00139 3.13990 D87 -3.14105 0.00001 -0.00039 0.00008 -0.00031 -3.14136 D88 -0.00228 0.00001 0.00080 -0.00003 0.00076 -0.00152 D89 -3.12038 0.00001 0.01115 -0.00090 0.01025 -3.11013 D90 0.02175 0.00000 0.01111 -0.00096 0.01016 0.03191 D91 0.02038 0.00000 0.01187 -0.00097 0.01090 0.03128 D92 -3.12067 0.00000 0.01183 -0.00102 0.01081 -3.10986 D93 -3.14141 -0.00000 -0.00000 -0.00003 -0.00003 -3.14144 D94 0.00166 0.00000 -0.00000 0.00001 0.00001 0.00167 D95 0.00017 -0.00000 0.00001 -0.00004 -0.00003 0.00014 D96 -3.13995 0.00000 0.00001 -0.00000 0.00001 -3.13993 D97 3.14079 0.00000 -0.00000 0.00005 0.00005 3.14084 D98 -0.00229 -0.00000 -0.00000 0.00002 0.00001 -0.00228 D99 -0.00214 0.00000 -0.00001 0.00002 0.00001 -0.00213 D100 3.13796 -0.00000 -0.00001 -0.00001 -0.00002 3.13793 D101 -3.14082 -0.00000 0.00064 -0.00011 0.00053 -3.14029 D102 0.00220 -0.00000 0.00150 -0.00018 0.00133 0.00352 D103 0.00024 0.00000 0.00067 -0.00005 0.00062 0.00085 D104 -3.13993 0.00000 0.00154 -0.00012 0.00142 -3.13851 D105 3.14103 0.00000 -0.00053 0.00011 -0.00042 3.14062 D106 0.00049 0.00000 -0.00037 0.00007 -0.00030 0.00019 D107 -0.00004 -0.00000 -0.00056 0.00005 -0.00051 -0.00054 D108 -3.14058 -0.00000 -0.00040 0.00001 -0.00039 -3.14097 D109 -0.00026 -0.00000 -0.00033 0.00001 -0.00031 -0.00058 D110 -3.14119 -0.00000 0.00009 -0.00000 0.00009 -3.14110 D111 3.13993 -0.00000 -0.00118 0.00008 -0.00110 3.13883 D112 -0.00100 -0.00000 -0.00076 0.00006 -0.00070 -0.00170 D113 -0.00013 0.00000 0.00010 -0.00001 0.00009 -0.00004 D114 -3.14132 -0.00000 0.00024 -0.00004 0.00020 -3.14112 D115 3.14040 0.00000 -0.00006 0.00003 -0.00003 3.14037 D116 -0.00079 -0.00000 0.00008 0.00001 0.00009 -0.00070 D117 0.00009 0.00000 -0.00014 0.00003 -0.00011 -0.00002 D118 -3.14153 0.00000 0.00007 0.00003 0.00010 -3.14143 D119 3.14102 -0.00000 -0.00056 0.00004 -0.00051 3.14051 D120 -0.00060 0.00000 -0.00035 0.00005 -0.00030 -0.00090 D121 0.00011 -0.00000 0.00025 -0.00003 0.00022 0.00033 D122 -3.14146 -0.00000 0.00004 -0.00003 0.00001 -3.14145 D123 3.14130 0.00000 0.00011 -0.00000 0.00011 3.14141 D124 -0.00027 -0.00000 -0.00010 -0.00001 -0.00010 -0.00037 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.037274 0.000006 NO RMS Displacement 0.005649 0.000004 NO Predicted change in Energy=-1.399800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751622 -1.718726 2.563167 2 9 0 -3.568943 -1.139037 1.733813 3 9 0 -7.011282 -1.110797 -1.434997 4 8 0 -0.873208 0.286375 -1.260270 5 7 0 -2.127715 2.040999 0.726914 6 7 0 1.549519 -1.018468 0.231124 7 7 0 -1.820173 2.741428 -0.387213 8 7 0 -3.480589 3.762786 0.744871 9 7 0 8.657378 0.939021 -1.668666 10 6 0 -1.560816 -0.211371 -0.139462 11 6 0 -0.887286 -1.563797 0.257356 12 6 0 -1.436129 0.801732 1.023331 13 6 0 -3.038154 -0.458373 -0.475843 14 6 0 -0.806473 -2.516849 -0.938365 15 6 0 0.477952 -1.385193 0.867297 16 6 0 -3.968993 -0.905673 0.463475 17 6 0 -3.519609 -0.245079 -1.769861 18 6 0 2.651685 -0.970457 1.056108 19 6 0 -5.304488 -1.132270 0.173310 20 6 0 -4.851604 -0.458536 -2.112463 21 6 0 -3.118654 2.661636 1.385653 22 6 0 2.404312 -1.319820 2.361506 23 6 0 -5.723039 -0.899094 -1.128475 24 6 0 3.947938 -0.565760 0.492418 25 6 0 -2.661807 3.761675 -0.332899 26 6 0 5.115104 -0.532798 1.271639 27 6 0 4.030006 -0.200427 -0.859939 28 6 0 6.326387 -0.147107 0.722009 29 6 0 5.236354 0.186939 -1.421413 30 6 0 6.394518 0.216148 -0.631732 31 6 0 7.641709 0.614512 -1.203274 32 1 0 -1.527980 -2.012030 1.022703 33 1 0 -0.377822 1.025958 1.179212 34 1 0 -1.857188 0.403177 1.946138 35 1 0 -0.152562 -2.105213 -1.708541 36 1 0 -1.798012 -2.680481 -1.368096 37 1 0 -0.406313 -3.482926 -0.619845 38 1 0 -1.070898 1.241781 -1.318184 39 1 0 -2.815744 0.091124 -2.522730 40 1 0 -5.989475 -1.478038 0.938221 41 1 0 -5.211748 -0.289493 -3.120987 42 1 0 -3.532115 2.286822 2.311634 43 1 0 3.087680 -1.365211 3.197355 44 1 0 -2.675742 4.526798 -1.097108 45 1 0 5.084526 -0.812272 2.319455 46 1 0 3.129789 -0.224592 -1.463406 47 1 0 7.221822 -0.125945 1.333895 48 1 0 5.287852 0.467738 -2.468060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437471 0.000000 3 F 8.753146 4.678873 0.000000 4 O 4.612936 4.273561 6.297505 0.000000 5 N 5.079167 3.633678 6.201363 2.932813 0.000000 6 N 2.562308 5.335847 8.721915 3.129934 4.809178 7 N 5.933957 4.755519 6.548672 2.772409 1.351467 8 N 7.159943 5.001369 6.400737 4.785860 2.189782 9 N 9.352700 12.859942 15.803900 9.561632 11.102765 10 C 3.863119 2.898672 5.674060 1.405976 2.478942 11 C 2.833158 3.090572 6.369662 2.393016 3.841055 12 C 3.675603 2.969893 6.386194 2.407760 1.449806 13 C 5.018612 2.372261 4.139007 2.420117 2.919312 14 C 3.914765 4.082909 6.381479 2.822436 5.029196 15 C 1.749890 4.145938 7.839928 3.024287 4.306738 16 C 5.230102 1.352131 3.591907 3.738470 3.484620 17 C 6.260206 3.616259 3.612946 2.746919 3.660247 18 C 2.537986 6.259705 9.979891 4.401148 5.658612 19 C 6.536957 2.333952 2.345263 4.868670 4.524158 20 C 7.405790 4.111221 2.355549 4.136274 4.661471 21 C 5.962646 3.843058 6.110635 4.205330 1.342046 22 C 1.712068 6.008865 10.154335 5.141912 5.874203 23 C 7.498083 3.590320 1.341024 4.994353 5.001297 24 C 3.979167 7.640236 11.140759 5.200145 6.615417 25 C 7.076262 5.395477 6.623710 4.017065 2.090259 26 C 4.702600 8.717442 12.438215 6.552976 7.705814 27 C 4.977016 8.084093 11.093670 4.943557 6.742375 28 C 6.077652 9.996261 13.545286 7.480074 8.732678 29 C 6.294542 9.447059 12.316204 6.112496 7.891917 30 C 6.767082 10.329709 13.495240 7.295193 8.820683 31 C 8.191665 11.720927 14.756034 8.521428 10.059927 32 H 2.766882 2.330950 6.076110 3.305051 4.107824 33 H 3.274792 3.895901 7.443293 2.596818 2.072922 34 H 3.418930 2.313787 6.347352 3.356026 2.059649 35 H 4.383424 4.945195 6.935829 2.537710 5.198437 36 H 4.783349 3.890255 5.444866 3.109522 5.175920 37 H 3.819002 4.586475 7.065202 3.851723 5.940600 38 H 5.210669 4.606866 6.390339 0.977362 2.436809 39 H 6.470549 4.494304 4.497812 2.324946 3.851699 40 H 6.938354 2.570382 2.609812 5.841464 5.228906 41 H 8.361464 5.195153 2.599120 4.755714 5.454246 42 H 5.870101 3.474441 6.138865 4.881605 2.131691 43 H 2.446291 6.819365 11.113616 6.187633 6.701171 44 H 8.009432 6.396375 7.119940 4.610524 3.131547 45 H 4.433408 8.679417 12.668606 7.036764 7.917939 46 H 4.909318 7.478732 10.179758 4.040586 6.129580 47 H 6.775806 10.845594 14.533339 8.510536 9.616544 48 H 7.118374 9.933795 12.442977 6.280948 8.226398 6 7 8 9 10 6 N 0.000000 7 N 5.086648 0.000000 8 N 6.958902 2.254278 0.000000 9 N 7.613319 10.708401 12.693662 0.000000 10 C 3.234645 2.974503 4.501278 10.395834 0.000000 11 C 2.497217 4.452046 5.944357 10.053570 1.562102 12 C 3.585361 2.428898 3.609044 10.447228 1.547260 13 C 4.675495 3.424917 4.416342 11.838961 1.535151 14 C 3.027136 5.383385 7.029794 10.101527 2.553920 15 C 1.299022 4.887143 6.495131 8.873336 2.558905 16 C 5.524553 4.317690 4.702365 12.937317 2.577771 17 C 5.504374 3.703920 4.731637 12.234842 2.548766 18 C 1.377560 5.988219 7.752757 6.865774 4.444183 19 C 6.855196 5.240246 5.254985 14.234353 3.867940 20 C 6.839613 4.733480 5.278598 13.588330 3.844881 21 C 6.055406 2.198971 1.324436 12.287034 3.606523 22 C 2.315169 6.472670 7.942195 7.774669 4.817234 23 C 7.399518 5.388435 5.501921 14.507476 4.333036 24 C 2.454716 6.706888 8.601341 5.395690 5.556189 25 C 6.395558 1.323708 1.353511 11.742044 4.127311 26 C 3.745923 7.846681 9.623693 4.833151 6.830990 27 C 2.830623 6.565255 8.642425 4.833731 5.637065 28 C 4.880440 8.714381 10.557678 3.511199 7.934370 29 C 4.216235 7.575589 9.667707 3.511434 6.928461 30 C 5.073738 8.597557 10.582600 2.591971 7.982008 31 C 6.468299 9.732263 11.722304 1.163391 9.300551 32 H 3.329379 4.966750 6.102326 10.940461 2.143380 33 H 2.965332 2.734392 4.160053 9.473796 2.160871 34 H 4.070380 3.303531 3.919879 11.131488 2.194364 35 H 2.800071 5.293086 7.178329 9.321159 2.834047 36 H 4.065189 5.509966 6.986515 11.068257 2.768087 37 H 3.259291 6.387151 7.988364 10.139237 3.502387 38 H 3.791526 1.917566 4.051947 9.739295 1.934182 39 H 5.279246 3.546224 4.959873 11.536069 2.710408 40 H 7.586015 6.078137 5.813616 15.072104 4.730630 41 H 7.581741 5.306862 5.861974 13.998969 4.714329 42 H 6.409093 3.228187 2.153108 12.893529 4.016822 43 H 3.359270 7.334891 8.686380 7.746559 5.837312 44 H 7.096972 2.103211 2.150436 11.901195 4.960886 45 H 4.110950 8.223728 9.837259 5.633596 7.111113 46 H 2.449270 5.870058 8.029493 5.652466 4.873887 47 H 5.847027 9.640628 11.402227 3.494330 8.905775 48 H 4.844536 7.747490 9.902819 3.494975 7.265522 11 12 13 14 15 11 C 0.000000 12 C 2.546306 0.000000 13 C 2.527009 2.530192 0.000000 14 C 1.531204 3.906110 3.071099 0.000000 15 C 1.505922 2.910445 3.876341 2.488134 0.000000 16 C 3.157932 3.105491 1.396015 3.816095 4.490917 17 C 3.574598 3.638492 1.397059 3.635028 4.922901 18 C 3.676190 4.455552 5.914674 4.281134 2.220984 19 C 4.439026 4.407619 2.451899 4.835806 5.829425 20 C 4.749049 4.804888 2.442770 4.688096 6.175907 21 C 4.909821 2.534051 3.634020 6.128944 5.438850 22 C 3.914280 4.587012 6.197828 4.757222 2.438810 23 C 5.074137 5.089271 2.797994 5.179372 6.532357 24 C 4.942745 5.580330 7.053690 5.334634 3.585081 25 C 5.644287 3.478924 4.239207 6.574855 6.147260 26 C 6.174173 6.690387 8.338755 6.624624 4.732150 27 C 5.223685 5.867679 7.083287 5.363161 4.123603 28 C 7.366138 7.826093 9.445970 7.697415 5.979812 29 C 6.586524 7.132795 8.353323 6.637737 5.509281 30 C 7.548732 8.025034 9.458043 7.708280 6.310082 31 C 8.923129 9.348795 10.758239 9.013733 7.720460 32 H 1.094147 2.815261 2.634411 2.149699 2.107330 33 H 2.795748 1.092973 3.466960 4.149622 2.577458 34 H 2.767974 1.089820 2.828947 4.236851 3.132896 35 H 2.167417 4.190584 3.543764 1.090969 2.747893 36 H 2.172210 4.239775 2.696633 1.092975 3.443075 37 H 2.164225 4.703067 4.011888 1.093109 2.719191 38 H 3.222935 2.410338 2.733159 3.787015 3.751834 39 H 3.766509 3.870769 2.130999 3.653615 4.951790 40 H 5.148132 5.092893 3.427768 5.609297 6.468482 41 H 5.633651 5.711519 3.427801 5.397351 7.034177 42 H 5.103180 2.873739 3.943364 6.408344 5.625872 43 H 4.948069 5.466888 7.200041 5.796109 3.498607 44 H 6.490647 4.461952 5.036789 7.289193 6.982571 45 H 6.362356 6.841336 8.597491 6.944267 4.863900 46 H 4.570709 5.299510 6.250876 4.585223 3.716370 47 H 8.305660 8.713045 10.423664 8.679465 6.876278 48 H 7.048925 7.583751 8.610980 6.956185 6.139470 16 17 18 19 20 16 C 0.000000 17 C 2.371944 0.000000 18 C 6.647464 6.826210 0.000000 19 C 1.385312 2.783669 8.006634 0.000000 20 C 2.759418 1.391816 8.160959 2.425650 0.000000 21 C 3.781426 4.308947 6.826237 4.543277 4.997539 22 C 6.662811 7.301787 1.373795 8.015545 8.567761 23 C 2.368760 2.386255 8.655258 1.387155 1.386262 24 C 7.924278 7.809290 1.470306 9.275244 9.177628 25 C 4.911933 4.342207 7.249524 5.584864 5.076636 26 C 9.127594 9.159245 2.511261 10.494455 10.525822 27 C 8.138353 7.604383 2.482730 9.437622 8.973207 28 C 10.326525 10.156902 3.780604 11.685412 11.535974 29 C 9.459652 8.773537 3.762737 10.742104 10.132181 30 C 10.481428 9.989895 4.273832 11.803943 11.363232 31 C 11.827824 11.208700 5.702392 13.135838 12.572229 32 H 2.737756 3.858383 4.307619 3.969567 4.825877 33 H 4.140047 4.492593 3.630253 5.471913 5.749224 34 H 2.893285 4.122199 4.796764 4.169460 5.116768 35 H 4.552109 3.847189 4.098140 5.570486 4.995567 36 H 3.349292 3.009401 5.347966 4.131375 3.849097 37 H 4.528632 4.636680 4.297984 5.490610 5.579916 38 H 4.023037 2.900164 4.938510 5.077790 4.220864 39 H 3.352761 1.084099 6.620258 3.867708 2.148295 40 H 2.152982 3.867057 8.656857 1.083445 3.411863 41 H 3.843499 2.165837 8.930028 3.401656 1.084159 42 H 3.714643 4.803049 7.101098 4.404989 5.371282 43 H 7.581683 8.341715 2.220555 8.923430 9.594189 44 H 5.798246 4.892394 7.952209 6.367835 5.533432 45 H 9.242272 9.543341 2.745867 10.613196 10.885481 46 H 7.387114 6.656488 2.670740 8.639429 8.011157 47 H 11.251665 11.181496 4.655805 12.620146 12.560081 48 H 9.806596 8.863800 4.630069 11.033336 10.187885 21 22 23 24 25 21 C 0.000000 22 C 6.878040 0.000000 23 C 5.077642 8.854987 0.000000 24 C 7.819890 2.538676 9.811534 0.000000 25 C 2.090984 7.664657 5.632659 7.943335 0.000000 26 C 8.832450 3.025823 11.106757 1.403762 9.027590 27 C 8.021062 3.778045 9.781724 1.403237 7.794638 28 C 9.876146 4.409748 12.213862 2.425902 9.857943 29 C 9.154775 4.959966 11.016967 2.426792 8.737537 30 C 10.027497 5.219235 12.178904 2.803720 9.730215 31 C 11.255162 6.624170 13.450393 4.232299 10.808545 32 H 4.950266 4.211230 4.844039 5.688460 6.038120 33 H 3.198472 3.826325 6.132095 4.660199 3.871332 34 H 2.646900 4.615368 5.108224 6.062312 4.137745 35 H 6.410506 4.870290 5.728997 4.901861 6.527563 36 H 6.153490 5.781077 4.317012 6.399180 6.581728 37 H 7.009597 4.633259 5.933167 5.357843 7.593012 38 H 3.676959 5.672654 5.124622 5.633312 3.138732 39 H 4.687722 7.286666 3.372957 7.434381 4.276915 40 H 5.057540 8.515070 2.162729 9.989153 6.335906 41 H 5.779274 9.440533 2.145492 9.850526 5.539639 42 H 1.081146 6.946331 5.175380 8.209626 3.150585 43 H 7.616846 1.080600 9.826436 2.948872 8.473739 44 H 3.136734 8.482446 6.223126 8.504933 1.081491 45 H 8.957242 2.728172 11.344567 2.165793 9.378787 46 H 7.449194 4.044230 8.884801 2.147327 7.121162 47 H 10.709750 5.068504 13.199638 3.408788 10.750717 48 H 9.504401 5.902107 11.175975 3.409973 8.866003 26 27 28 29 30 26 C 0.000000 27 C 2.414856 0.000000 28 C 1.384940 2.789044 0.000000 29 C 2.790207 1.385850 2.427759 0.000000 30 C 2.412601 2.411749 1.403285 1.402068 0.000000 31 C 3.718232 3.718387 2.452926 2.452782 1.428579 32 H 6.810334 6.141454 8.078331 7.520996 8.394517 33 H 5.710560 5.009102 6.821403 6.243891 7.056905 34 H 7.067096 6.549615 8.292900 7.855284 8.647025 35 H 6.253181 4.673566 7.191560 5.863175 7.029403 36 H 7.705317 6.354108 8.763126 7.596528 8.720679 37 H 6.539649 5.523891 7.632660 6.778650 7.741743 38 H 6.937070 5.320637 7.798155 6.395684 7.566742 39 H 8.813902 7.050828 9.703795 8.127630 9.403214 40 H 11.149723 10.259419 12.389454 11.591344 12.597552 41 H 11.224893 9.514741 12.162131 10.596149 11.880971 42 H 9.154575 8.569186 10.278180 9.758647 10.558842 43 H 2.917488 4.325082 4.254449 5.325316 5.300734 44 H 9.586853 8.207921 10.304994 9.029995 10.053253 45 H 1.084877 3.405130 2.129905 3.874993 3.388692 46 H 3.393662 1.084043 3.873020 2.146797 3.397704 47 H 2.146548 3.873777 1.084739 3.410529 2.159895 48 H 3.875082 2.148179 3.410737 1.084882 2.158729 31 32 33 34 35 31 C 0.000000 32 H 9.794738 0.000000 33 H 8.376062 3.252189 0.000000 34 H 10.009620 2.606594 1.778919 0.000000 35 H 8.270603 3.059436 4.265454 4.749152 0.000000 36 H 9.999624 2.497131 4.716292 4.527316 1.776046 37 H 9.049864 2.473790 4.854632 4.877611 1.774187 38 H 8.735914 4.034348 2.600754 3.460824 3.492577 39 H 10.553352 4.318760 4.530094 4.581155 3.546736 40 H 13.956144 4.494132 6.149693 4.650878 6.439584 41 H 13.027134 5.805812 6.602194 6.116259 5.557626 42 H 11.832394 4.915082 3.580743 2.546976 6.846397 43 H 6.635059 5.143132 4.669079 5.398561 5.925757 44 H 11.034811 6.969019 4.766335 5.189954 7.122069 45 H 4.580886 6.844429 5.875073 7.057199 6.732276 46 H 4.596650 5.574090 4.566250 6.073633 3.790865 47 H 2.676155 8.956182 7.688004 9.115000 8.219213 48 H 2.676167 8.049238 6.761217 8.398862 6.065892 36 37 38 39 40 36 H 0.000000 37 H 1.772180 0.000000 38 H 3.989402 4.822054 0.000000 39 H 3.170293 4.711705 2.412349 0.000000 40 H 4.932882 6.133420 6.056499 4.951062 0.000000 41 H 4.521399 6.288555 4.768809 2.498723 4.300543 42 H 6.420407 7.187085 4.508357 5.357738 4.700963 43 H 6.814930 5.591397 6.669354 8.348096 9.354740 44 H 7.265585 8.338691 3.662749 4.661245 7.154121 45 H 8.028546 6.776517 7.439139 9.310056 11.179648 46 H 5.506696 4.881839 4.451641 6.047413 9.513144 47 H 9.756219 8.560074 8.813252 10.755158 13.286199 48 H 7.831390 7.172667 6.508076 8.112527 11.940138 41 42 43 44 45 41 H 0.000000 42 H 6.242751 0.000000 43 H 10.486140 7.612065 0.000000 44 H 5.807243 4.167780 9.293827 0.000000 45 H 11.656970 9.157016 2.250298 10.019996 0.000000 46 H 8.504882 8.058479 4.798487 7.510930 4.298419 47 H 13.208573 11.064564 4.700999 11.203552 2.451614 48 H 10.547099 10.195408 6.348021 9.042915 4.959845 46 47 48 46 H 0.000000 47 H 4.957758 0.000000 48 H 2.479089 4.306688 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740562 0.0623445 0.0595017 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.4229009302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000022 0.000265 -0.000163 Rot= 1.000000 0.000220 0.000020 -0.000025 Ang= 0.03 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= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 462. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3443 3148. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2797 2559. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935462 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000025690 -0.000001966 0.000028615 2 9 0.000005522 -0.000002228 -0.000003119 3 9 -0.000006396 0.000000990 -0.000004957 4 8 -0.000007724 -0.000004092 0.000007810 5 7 -0.000008024 0.000002426 -0.000022385 6 7 -0.000010424 -0.000005920 -0.000012833 7 7 -0.000016512 0.000002534 0.000030152 8 7 -0.000033886 0.000017735 0.000004662 9 7 0.000015155 0.000006201 -0.000004960 10 6 -0.000003811 0.000002595 -0.000014064 11 6 0.000001817 -0.000002180 -0.000005990 12 6 -0.000001828 -0.000017088 0.000008960 13 6 0.000010844 -0.000004313 0.000045812 14 6 -0.000001428 0.000023842 0.000013523 15 6 -0.000007366 0.000005391 -0.000034221 16 6 0.000024208 0.000008867 -0.000023610 17 6 -0.000002973 0.000000411 -0.000004818 18 6 0.000031318 0.000006240 0.000006661 19 6 -0.000021529 -0.000002777 -0.000015464 20 6 0.000015349 0.000009554 -0.000009752 21 6 0.000027809 0.000000613 0.000010812 22 6 -0.000023971 -0.000008270 -0.000016380 23 6 0.000000331 -0.000006325 0.000029264 24 6 -0.000021064 -0.000002185 -0.000011285 25 6 0.000025636 -0.000006983 -0.000007601 26 6 -0.000013910 -0.000005709 0.000001721 27 6 0.000000264 -0.000008934 0.000034438 28 6 0.000023211 0.000008150 -0.000018195 29 6 0.000006014 0.000008607 -0.000020212 30 6 -0.000003232 -0.000004004 0.000017927 31 6 -0.000014836 -0.000001009 0.000001974 32 1 -0.000009119 -0.000005490 -0.000006378 33 1 -0.000001110 -0.000001023 0.000005529 34 1 0.000002694 -0.000002753 0.000003523 35 1 0.000000099 -0.000002653 -0.000006837 36 1 -0.000001733 -0.000000942 -0.000004180 37 1 0.000004886 -0.000001104 -0.000004844 38 1 0.000002181 -0.000002907 -0.000000407 39 1 -0.000007539 0.000002193 -0.000005277 40 1 0.000003083 0.000000007 -0.000001066 41 1 0.000002459 0.000003565 0.000002460 42 1 0.000003019 -0.000010513 0.000000420 43 1 -0.000007884 -0.000004252 0.000001152 44 1 -0.000002983 0.000002487 0.000008473 45 1 0.000004557 0.000000391 -0.000004832 46 1 -0.000002973 0.000002748 -0.000003873 47 1 -0.000004865 -0.000001633 -0.000004119 48 1 0.000000974 0.000001707 0.000007771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045812 RMS 0.000012477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028796 RMS 0.000006505 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.35D-07 DEPred=-1.40D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 2.16D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00025 0.00222 0.00298 0.00364 0.00465 Eigenvalues --- 0.00735 0.00986 0.01286 0.01489 0.01497 Eigenvalues --- 0.01772 0.01795 0.01819 0.02022 0.02055 Eigenvalues --- 0.02063 0.02126 0.02132 0.02155 0.02170 Eigenvalues --- 0.02172 0.02178 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02280 Eigenvalues --- 0.02442 0.02488 0.02509 0.02905 0.03751 Eigenvalues --- 0.03823 0.04826 0.04945 0.05071 0.05403 Eigenvalues --- 0.05604 0.05654 0.05684 0.05837 0.06083 Eigenvalues --- 0.06714 0.07916 0.08805 0.09405 0.12755 Eigenvalues --- 0.14893 0.15869 0.15994 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16016 0.16034 Eigenvalues --- 0.16074 0.16143 0.16413 0.16580 0.17168 Eigenvalues --- 0.17705 0.18837 0.19402 0.21996 0.22212 Eigenvalues --- 0.22610 0.23093 0.23627 0.23704 0.24042 Eigenvalues --- 0.24285 0.24498 0.24850 0.24982 0.25009 Eigenvalues --- 0.25086 0.25611 0.25832 0.26201 0.26607 Eigenvalues --- 0.27580 0.28246 0.29209 0.29499 0.31353 Eigenvalues --- 0.31847 0.32582 0.33688 0.34075 0.34442 Eigenvalues --- 0.34481 0.34498 0.34684 0.34814 0.35142 Eigenvalues --- 0.35400 0.35403 0.35456 0.35490 0.35504 Eigenvalues --- 0.35586 0.35682 0.35873 0.36092 0.36414 Eigenvalues --- 0.36815 0.40625 0.41421 0.41716 0.42440 Eigenvalues --- 0.42721 0.42921 0.44628 0.45537 0.46373 Eigenvalues --- 0.46717 0.46765 0.47486 0.47520 0.47621 Eigenvalues --- 0.48088 0.48342 0.49250 0.51906 0.52621 Eigenvalues --- 0.53025 0.54925 0.56400 0.59953 0.61535 Eigenvalues --- 0.64351 0.71913 1.26614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-9.32902239D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.28138 0.17877 -0.46016 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00258794 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30681 0.00002 0.00001 0.00003 0.00004 3.30685 R2 3.23534 -0.00002 0.00001 -0.00005 -0.00004 3.23530 R3 2.55516 -0.00000 0.00001 -0.00001 -0.00000 2.55516 R4 2.53417 0.00001 -0.00005 0.00003 -0.00002 2.53415 R5 2.65691 -0.00001 -0.00001 -0.00000 -0.00001 2.65690 R6 1.84695 -0.00000 -0.00001 0.00000 -0.00001 1.84694 R7 2.55390 -0.00002 -0.00001 -0.00002 -0.00003 2.55387 R8 2.73974 0.00002 -0.00005 0.00005 0.00000 2.73974 R9 2.53610 -0.00001 0.00004 -0.00002 0.00001 2.53611 R10 2.45480 -0.00000 0.00002 -0.00000 0.00001 2.45481 R11 2.60321 0.00002 -0.00000 0.00003 0.00002 2.60323 R12 2.50145 -0.00001 0.00001 -0.00001 -0.00000 2.50145 R13 2.50282 0.00002 -0.00002 0.00003 0.00001 2.50283 R14 2.55777 0.00001 0.00000 0.00002 0.00002 2.55778 R15 2.19849 0.00002 0.00001 0.00001 0.00001 2.19850 R16 2.95195 -0.00001 0.00006 -0.00004 0.00001 2.95196 R17 2.92390 0.00000 0.00002 0.00001 0.00003 2.92393 R18 2.90101 -0.00003 0.00000 -0.00004 -0.00004 2.90098 R19 2.89356 -0.00002 -0.00000 -0.00003 -0.00003 2.89353 R20 2.84578 -0.00001 0.00001 -0.00001 -0.00001 2.84577 R21 2.06764 0.00000 -0.00001 0.00001 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00002 0.00001 -0.00001 2.05945 R24 2.63809 -0.00003 0.00001 -0.00003 -0.00002 2.63806 R25 2.64006 0.00001 0.00001 0.00001 0.00001 2.64007 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00002 0.00001 -0.00001 2.06541 R28 2.06568 0.00000 -0.00001 0.00001 -0.00000 2.06568 R29 2.61786 0.00002 -0.00004 0.00003 -0.00001 2.61785 R30 2.63015 -0.00001 0.00000 -0.00001 -0.00001 2.63014 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59610 -0.00000 0.00000 -0.00000 -0.00000 2.59609 R33 2.77848 -0.00001 0.00004 -0.00003 0.00001 2.77848 R34 2.62134 -0.00002 0.00004 -0.00003 0.00001 2.62135 R35 2.04741 -0.00000 0.00001 -0.00000 0.00000 2.04741 R36 2.61965 0.00001 -0.00000 0.00002 0.00001 2.61967 R37 2.04876 -0.00000 0.00001 -0.00001 0.00000 2.04877 R38 2.04307 -0.00000 -0.00001 0.00000 -0.00001 2.04306 R39 2.04204 -0.00000 -0.00001 -0.00000 -0.00001 2.04203 R40 2.65273 0.00000 0.00002 0.00000 0.00002 2.65275 R41 2.65173 -0.00002 0.00002 -0.00003 -0.00000 2.65173 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61716 0.00002 -0.00001 0.00002 0.00001 2.61717 R44 2.05012 -0.00000 -0.00001 0.00000 -0.00001 2.05011 R45 2.61888 0.00001 -0.00001 0.00002 0.00000 2.61888 R46 2.04854 0.00000 -0.00002 0.00001 -0.00001 2.04853 R47 2.65182 -0.00002 0.00002 -0.00002 0.00000 2.65183 R48 2.04986 -0.00001 -0.00000 -0.00001 -0.00001 2.04985 R49 2.64952 -0.00000 0.00001 -0.00000 0.00000 2.64953 R50 2.05013 -0.00001 0.00000 -0.00001 -0.00001 2.05012 R51 2.69962 0.00000 -0.00003 0.00001 -0.00002 2.69961 A1 1.56320 -0.00000 -0.00001 -0.00000 -0.00001 1.56319 A2 1.86961 0.00001 -0.00005 0.00002 -0.00004 1.86957 A3 2.09787 0.00001 0.00003 0.00004 0.00006 2.09793 A4 1.91027 -0.00001 0.00000 -0.00001 -0.00001 1.91026 A5 2.27466 -0.00001 -0.00003 -0.00002 -0.00005 2.27461 A6 1.95686 -0.00000 -0.00001 0.00000 -0.00001 1.95685 A7 1.79358 0.00001 -0.00002 0.00002 0.00000 1.79358 A8 1.79185 -0.00002 -0.00002 -0.00002 -0.00004 1.79181 A9 1.87354 -0.00000 -0.00002 -0.00003 -0.00004 1.87350 A10 1.90485 0.00001 -0.00005 0.00007 0.00002 1.90487 A11 1.93149 0.00000 0.00002 0.00003 0.00005 1.93155 A12 1.91902 -0.00000 -0.00000 -0.00002 -0.00003 1.91900 A13 1.90847 -0.00000 -0.00001 -0.00002 -0.00003 1.90844 A14 1.92578 -0.00000 0.00005 -0.00003 0.00002 1.92580 A15 1.94256 0.00001 0.00002 0.00001 0.00003 1.94259 A16 1.97262 -0.00001 -0.00003 -0.00002 -0.00006 1.97256 A17 1.85448 -0.00000 -0.00006 0.00001 -0.00005 1.85443 A18 1.92012 -0.00000 -0.00002 0.00001 -0.00001 1.92011 A19 1.89880 -0.00000 0.00006 -0.00003 0.00002 1.89883 A20 1.87144 0.00001 0.00003 0.00002 0.00006 1.87150 A21 1.94722 0.00001 -0.00005 0.00007 0.00002 1.94724 A22 1.89198 -0.00000 0.00003 -0.00001 0.00002 1.89199 A23 1.87698 -0.00000 -0.00001 -0.00002 -0.00003 1.87695 A24 1.89604 0.00000 -0.00006 0.00004 -0.00002 1.89602 A25 1.94524 -0.00000 0.00007 -0.00003 0.00003 1.94528 A26 1.90537 -0.00000 0.00002 -0.00004 -0.00002 1.90535 A27 2.14813 -0.00000 -0.00000 -0.00001 -0.00002 2.14811 A28 2.10602 0.00000 0.00001 0.00002 0.00002 2.10605 A29 2.02903 -0.00000 -0.00000 -0.00001 -0.00001 2.02902 A30 1.92631 0.00001 0.00000 0.00004 0.00005 1.92635 A31 1.93086 0.00000 -0.00001 0.00001 -0.00000 1.93086 A32 1.91969 -0.00000 -0.00003 -0.00000 -0.00003 1.91967 A33 1.89936 -0.00000 0.00001 -0.00001 0.00000 1.89936 A34 1.89626 -0.00000 0.00001 -0.00003 -0.00002 1.89625 A35 1.89057 -0.00000 0.00001 -0.00001 -0.00000 1.89057 A36 1.98167 -0.00000 0.00001 -0.00001 0.00000 1.98168 A37 2.10796 -0.00000 0.00005 -0.00002 0.00003 2.10799 A38 2.19317 0.00000 -0.00006 0.00003 -0.00003 2.19314 A39 2.08309 -0.00001 -0.00001 -0.00002 -0.00003 2.08306 A40 2.04180 0.00000 0.00001 0.00000 0.00001 2.04182 A41 2.15829 0.00001 0.00000 0.00002 0.00002 2.15831 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13459 A43 2.05651 0.00001 -0.00001 0.00005 0.00004 2.05655 A44 2.09206 -0.00001 0.00001 -0.00004 -0.00003 2.09202 A45 1.99998 -0.00001 0.00001 -0.00002 -0.00001 1.99997 A46 2.07758 -0.00000 0.00005 -0.00002 0.00004 2.07762 A47 2.20563 0.00001 -0.00006 0.00003 -0.00002 2.20560 A48 2.04874 -0.00000 0.00001 -0.00001 -0.00000 2.04874 A49 2.11043 -0.00000 0.00005 -0.00002 0.00003 2.11046 A50 2.12402 0.00000 -0.00006 0.00003 -0.00003 2.12399 A51 2.06646 0.00000 0.00000 0.00000 0.00001 2.06647 A52 2.12114 -0.00000 0.00001 -0.00002 -0.00001 2.12113 A53 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-0.00001 0.00000 -0.00001 0.00013 D96 -3.13993 0.00000 0.00001 0.00000 0.00001 -3.13992 D97 3.14084 0.00000 0.00002 -0.00001 0.00002 3.14086 D98 -0.00228 -0.00000 0.00000 -0.00001 -0.00000 -0.00228 D99 -0.00213 -0.00000 0.00002 -0.00001 0.00000 -0.00213 D100 3.13793 -0.00000 -0.00000 -0.00001 -0.00002 3.13791 D101 -3.14029 -0.00000 -0.00022 0.00000 -0.00022 -3.14051 D102 0.00352 -0.00000 -0.00047 0.00000 -0.00047 0.00306 D103 0.00085 -0.00000 -0.00017 -0.00001 -0.00018 0.00067 D104 -3.13851 -0.00000 -0.00042 -0.00002 -0.00043 -3.13895 D105 3.14062 0.00000 0.00020 -0.00001 0.00019 3.14080 D106 0.00019 0.00000 0.00014 -0.00000 0.00014 0.00032 D107 -0.00054 0.00000 0.00014 0.00001 0.00015 -0.00039 D108 -3.14097 0.00000 0.00008 0.00002 0.00010 -3.14087 D109 -0.00058 0.00000 0.00008 0.00001 0.00009 -0.00049 D110 -3.14110 0.00000 -0.00003 0.00001 -0.00003 -3.14113 D111 3.13883 0.00000 0.00032 0.00001 0.00033 3.13916 D112 -0.00170 0.00000 0.00021 0.00001 0.00022 -0.00148 D113 -0.00004 0.00000 -0.00003 -0.00000 -0.00003 -0.00007 D114 -3.14112 -0.00000 -0.00008 0.00000 -0.00008 -3.14119 D115 3.14037 0.00000 0.00003 -0.00001 0.00003 3.14040 D116 -0.00070 -0.00000 -0.00002 -0.00001 -0.00002 -0.00073 D117 -0.00002 0.00000 0.00004 0.00000 0.00005 0.00002 D118 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D119 3.14051 0.00000 0.00015 0.00001 0.00016 3.14066 D120 -0.00090 0.00000 0.00011 0.00001 0.00012 -0.00079 D121 0.00033 -0.00000 -0.00007 -0.00001 -0.00007 0.00026 D122 -3.14145 -0.00000 -0.00002 -0.00001 -0.00003 -3.14148 D123 3.14141 -0.00000 -0.00002 -0.00001 -0.00002 3.14138 D124 -0.00037 -0.00000 0.00003 -0.00001 0.00002 -0.00035 Item Value Threshold Converged? Maximum Force 0.000029 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.017334 0.000006 NO RMS Displacement 0.002588 0.000004 NO Predicted change in Energy=-3.860103D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751393 -1.717188 2.562890 2 9 0 -3.568839 -1.140052 1.733187 3 9 0 -7.011036 -1.111294 -1.435781 4 8 0 -0.873351 0.287734 -1.259890 5 7 0 -2.128603 2.040893 0.728321 6 7 0 1.549762 -1.018250 0.230585 7 7 0 -1.821357 2.742154 -0.385347 8 7 0 -3.482127 3.762197 0.747453 9 7 0 8.658679 0.935614 -1.669185 10 6 0 -1.560961 -0.210791 -0.139437 11 6 0 -0.887097 -1.563268 0.256668 12 6 0 -1.436616 0.801668 1.023975 13 6 0 -3.038183 -0.458038 -0.476050 14 6 0 -0.805923 -2.515642 -0.939548 15 6 0 0.478052 -1.384566 0.866766 16 6 0 -3.968929 -0.906135 0.462964 17 6 0 -3.519630 -0.244257 -1.769998 18 6 0 2.651768 -0.969792 1.055775 19 6 0 -5.304330 -1.133026 0.172617 20 6 0 -4.851533 -0.457966 -2.112785 21 6 0 -3.119667 2.660820 1.387555 22 6 0 2.404104 -1.318405 2.361317 23 6 0 -5.722893 -0.899313 -1.129074 24 6 0 3.948225 -0.565693 0.492112 25 6 0 -2.663342 3.762073 -0.330327 26 6 0 5.114498 -0.528795 1.272510 27 6 0 4.031441 -0.205014 -0.861423 28 6 0 6.326045 -0.143992 0.722827 29 6 0 5.238047 0.181451 -1.422966 30 6 0 6.395324 0.214471 -0.632133 31 6 0 7.642782 0.611892 -1.203725 32 1 0 -1.527750 -2.012056 1.021723 33 1 0 -0.378378 1.026124 1.179995 34 1 0 -1.857541 0.402454 1.946553 35 1 0 -0.152105 -2.103429 -1.709495 36 1 0 -1.797388 -2.679373 -1.369400 37 1 0 -0.405468 -3.481752 -0.621501 38 1 0 -1.071627 1.243032 -1.317519 39 1 0 -2.815856 0.092545 -2.522683 40 1 0 -5.989262 -1.479418 0.937295 41 1 0 -5.211666 -0.288533 -3.121249 42 1 0 -3.532903 2.285236 2.313320 43 1 0 3.087322 -1.363639 3.197292 44 1 0 -2.677594 4.527661 -1.094062 45 1 0 5.082989 -0.804234 2.321359 46 1 0 3.131918 -0.232124 -1.465791 47 1 0 7.220766 -0.119736 1.335634 48 1 0 5.290435 0.458565 -2.470545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436879 0.000000 3 F 8.752815 4.678878 0.000000 4 O 4.612283 4.273492 6.297570 0.000000 5 N 5.077715 3.633517 6.201433 2.932952 0.000000 6 N 2.562334 5.335984 8.721966 3.130270 4.810038 7 N 5.932695 4.755355 6.548682 2.772674 1.351452 8 N 7.158363 5.001123 6.400830 4.786129 2.189813 9 N 9.352700 12.860665 15.804565 9.562786 11.105634 10 C 3.862484 2.898588 5.674040 1.405970 2.478972 11 C 2.833196 3.090462 6.369559 2.392979 3.841064 12 C 3.674272 2.969786 6.386234 2.407787 1.449806 13 C 5.018117 2.372228 4.139008 2.420140 2.919332 14 C 3.915333 4.082826 6.381369 2.822425 5.029243 15 C 1.749911 4.145817 7.839824 3.024161 4.306691 16 C 5.229621 1.352130 3.591898 3.738469 3.484565 17 C 6.259799 3.616238 3.612944 2.747002 3.660392 18 C 2.537996 6.259699 9.979862 4.401152 5.658922 19 C 6.536545 2.333957 2.345263 4.868696 4.524136 20 C 7.405427 4.111209 2.355551 4.136354 4.661601 21 C 5.960996 3.842895 6.110877 4.205525 1.342054 22 C 1.712049 6.008527 10.154097 5.141453 5.873414 23 C 7.497726 3.590326 1.341014 4.994421 5.001365 24 C 3.979170 7.640445 11.140908 5.200524 6.616488 25 C 7.074845 5.395261 6.623758 4.017361 2.090249 26 C 4.702557 8.717006 12.437955 6.552413 7.704671 27 C 4.977078 8.085206 11.094482 4.945561 6.746668 28 C 6.077625 9.996084 13.545220 7.479897 8.732401 29 C 6.294597 9.448222 12.317118 6.114498 7.896397 30 C 6.767085 10.330247 13.495703 7.296101 8.822924 31 C 8.191657 11.721569 14.756612 8.522485 10.062544 32 H 2.767063 2.330797 6.075946 3.305001 4.107737 33 H 3.273307 3.895815 7.443318 2.596779 2.072933 34 H 3.417498 2.313740 6.347450 3.356049 2.059623 35 H 4.383921 4.945121 6.935718 2.537716 5.198547 36 H 4.783826 3.890192 5.444759 3.109592 5.176007 37 H 3.819995 4.586396 7.065101 3.851685 5.940607 38 H 5.209979 4.606730 6.390103 0.977358 2.437056 39 H 6.470197 4.494297 4.497791 2.325095 3.851935 40 H 6.937977 2.570421 2.609794 5.841489 5.228858 41 H 8.361133 5.195143 2.599129 4.755808 5.454419 42 H 5.868294 3.474254 6.139184 4.881707 2.131663 43 H 2.446228 6.818950 11.113320 6.187119 6.700189 44 H 8.008082 6.396141 7.119923 4.610832 3.131531 45 H 4.433345 8.678298 12.667905 7.035321 7.914517 46 H 4.909439 7.480504 10.181029 4.044111 6.136270 47 H 6.775751 10.845029 14.533001 8.509848 9.614980 48 H 7.118446 9.935475 12.444331 6.283879 8.232778 6 7 8 9 10 6 N 0.000000 7 N 5.087677 0.000000 8 N 6.959866 2.254302 0.000000 9 N 7.613370 10.711815 12.697593 0.000000 10 C 3.235044 2.974586 4.501343 10.396895 0.000000 11 C 2.497200 4.452155 5.944378 10.053614 1.562109 12 C 3.586087 2.428930 3.609060 10.449212 1.547276 13 C 4.675726 3.424927 4.416382 11.839866 1.535130 14 C 3.026656 5.383555 7.029887 10.100605 2.553938 15 C 1.299029 4.887217 6.495108 8.873383 2.558861 16 C 5.524719 4.317605 4.702259 12.938106 2.577731 17 C 5.504557 3.704058 4.731876 12.235746 2.548772 18 C 1.377571 5.988674 7.753157 6.865781 4.444289 19 C 6.855298 5.240176 5.254909 14.235066 3.867906 20 C 6.839729 4.733580 5.278827 13.589138 3.844875 21 C 6.056213 2.198956 1.324439 12.290217 3.606580 22 C 2.315169 6.472002 7.941334 7.774655 4.816878 23 C 7.399617 5.388450 5.502006 14.508214 4.333026 24 C 2.454756 6.708193 8.602671 5.395693 5.556612 25 C 6.396590 1.323708 1.353521 11.746045 4.127388 26 C 3.746000 7.845616 9.622383 4.833144 6.830555 27 C 2.830648 6.570213 8.647598 4.833719 5.638818 28 C 4.880523 8.714244 10.557421 3.511189 7.934282 29 C 4.216273 7.580834 9.673360 3.511425 6.930210 30 C 5.073791 8.600229 10.585540 2.591968 7.982861 31 C 6.468346 9.735383 11.725831 1.163398 9.301527 32 H 3.329359 4.966746 6.102197 10.940433 2.143350 33 H 2.966239 2.734455 4.160101 9.475992 2.160871 34 H 4.070953 3.303522 3.919820 11.133225 2.194398 35 H 2.799621 5.293340 7.178524 9.320264 2.834085 36 H 4.064812 5.510163 6.986647 11.067400 2.768141 37 H 3.258499 6.387293 7.988408 10.137531 3.502390 38 H 3.792322 1.917917 4.052260 9.741510 1.934148 39 H 5.279486 3.546500 4.960248 11.537078 2.710468 40 H 7.586106 6.078033 5.813458 15.072766 4.730604 41 H 7.581833 5.307016 5.862301 13.999767 4.714328 42 H 6.409703 3.228153 2.153122 12.896375 4.016805 43 H 3.359275 7.334028 8.685250 7.746559 5.836896 44 H 7.098053 2.103201 2.150439 11.905656 4.960958 45 H 4.111062 8.220287 9.833142 5.633566 7.109836 46 H 2.449266 5.877808 8.037328 5.652439 4.876760 47 H 5.847114 9.639096 11.400319 3.494323 8.905215 48 H 4.844556 7.755025 9.910971 3.494971 7.267994 11 12 13 14 15 11 C 0.000000 12 C 2.546302 0.000000 13 C 2.526971 2.530208 0.000000 14 C 1.531188 3.906116 3.071083 0.000000 15 C 1.505918 2.910375 3.876277 2.488111 0.000000 16 C 3.157858 3.105469 1.396004 3.816040 4.490835 17 C 3.574549 3.638571 1.397067 3.634976 4.922835 18 C 3.676188 4.455779 5.914721 4.280957 2.220991 19 C 4.438932 4.407614 2.451897 4.835722 5.829327 20 C 4.748974 4.804956 2.442773 4.688015 6.175824 21 C 4.909807 2.534029 3.634135 6.128996 5.438746 22 C 3.914270 4.586318 6.197529 4.757453 2.438797 23 C 5.074055 5.089315 2.798005 5.179289 6.532271 24 C 4.942765 5.581134 7.053993 5.334217 3.585110 25 C 5.644367 3.478936 4.239231 6.575019 6.147300 26 C 6.174238 6.689469 8.338386 6.625115 4.732188 27 C 5.223696 5.870927 7.084640 5.361455 4.123658 28 C 7.366211 7.825846 9.445883 7.697609 5.979863 29 C 6.586548 7.136057 8.354734 6.636081 5.509341 30 C 7.548774 8.026629 9.458736 7.707527 6.310129 31 C 8.923167 9.350621 10.759055 9.012872 7.720500 32 H 1.094146 2.815200 2.634332 2.149702 2.107368 33 H 2.795761 1.092973 3.466956 4.149623 2.577404 34 H 2.767948 1.089816 2.829022 4.236835 3.132790 35 H 2.167437 4.190634 3.543747 1.090969 2.747906 36 H 2.172191 4.239817 2.696661 1.092970 3.443050 37 H 2.164192 4.703035 4.011881 1.093108 2.719143 38 H 3.222955 2.410522 2.732957 3.786964 3.751917 39 H 3.766513 3.870910 2.131028 3.653599 4.951773 40 H 5.148045 5.092883 3.427773 5.609216 6.468394 41 H 5.633575 5.711604 3.427803 5.397259 7.034092 42 H 5.103047 2.873640 3.943461 6.408276 5.625631 43 H 4.948043 5.466065 7.199678 5.796371 3.498582 44 H 6.490745 4.461966 5.036780 7.289386 6.982648 45 H 6.362469 6.838667 8.596441 6.945626 4.863956 46 H 4.570700 5.304636 6.253061 4.582355 3.716443 47 H 8.305745 8.711852 10.423180 8.680124 6.876323 48 H 7.048929 7.588320 8.613017 6.953807 6.139528 16 17 18 19 20 16 C 0.000000 17 C 2.371934 0.000000 18 C 6.647489 6.826240 0.000000 19 C 1.385307 2.783669 8.006629 0.000000 20 C 2.759407 1.391811 8.160960 2.425652 0.000000 21 C 3.781440 4.309245 6.826484 4.543357 4.997856 22 C 6.662526 7.301519 1.373794 8.015280 8.567509 23 C 2.368759 2.386262 8.655257 1.387161 1.386269 24 C 7.924524 7.809566 1.470310 9.275435 9.177845 25 C 4.911826 4.342415 7.249981 5.584779 5.076816 26 C 9.127234 9.158930 2.511273 10.494133 10.525541 27 C 8.139502 7.605639 2.482746 9.438594 8.974248 28 C 10.326417 10.156848 3.780623 11.685313 11.535923 29 C 9.460866 8.774883 3.762759 10.743158 10.133328 30 C 10.482020 9.990570 4.273841 11.804460 11.363816 31 C 11.828528 11.209509 5.702392 13.136466 12.572943 32 H 2.737632 3.858291 4.307650 3.969411 4.825750 33 H 4.140026 4.492638 3.630551 5.471904 5.749264 34 H 2.893338 4.122321 4.796917 4.169520 5.116887 35 H 4.552058 3.847130 4.097994 5.570408 4.995480 36 H 3.349257 3.009383 5.347816 4.131301 3.849036 37 H 4.528589 4.636639 4.297661 5.490535 5.579848 38 H 4.022860 2.899912 4.938905 5.077591 4.220608 39 H 3.352764 1.084098 6.620335 3.867708 2.148269 40 H 2.152995 3.867058 8.656856 1.083445 3.411858 41 H 3.843489 2.165830 8.930018 3.401662 1.084160 42 H 3.714672 4.803333 7.101182 4.405119 5.371624 43 H 7.581329 8.341391 2.220567 8.923097 9.593883 44 H 5.798105 4.892557 7.952728 6.367699 5.533560 45 H 9.241279 9.542424 2.745897 10.612332 10.884681 46 H 7.388939 6.658513 2.670766 8.640965 8.012809 47 H 11.251189 11.181081 4.655820 12.619722 12.559713 48 H 9.808349 8.865776 4.630086 11.034877 10.189580 21 22 23 24 25 21 C 0.000000 22 C 6.877099 0.000000 23 C 5.077869 8.854747 0.000000 24 C 7.820953 2.538663 9.811731 0.000000 25 C 2.090959 7.663890 5.632705 7.944733 0.000000 26 C 8.831102 3.025760 11.106481 1.403772 9.026375 27 C 8.025538 3.778084 9.782675 1.403236 7.799999 28 C 9.875743 4.409708 12.213801 2.425921 9.857767 29 C 9.159568 4.960000 11.018014 2.426807 8.743379 30 C 10.029897 5.219223 12.179435 2.803726 9.733243 31 C 11.258026 6.624147 13.451043 4.232295 10.812154 32 H 4.950132 4.211311 4.843898 5.688476 6.038061 33 H 3.198433 3.825512 6.132124 4.661176 3.871376 34 H 2.646820 4.614651 5.108329 6.062971 4.137697 35 H 6.410633 4.870521 5.728914 4.901470 6.527828 36 H 6.153608 5.781264 4.316939 6.398823 6.581928 37 H 7.009592 4.633677 5.933096 5.357068 7.593140 38 H 3.677230 5.672345 5.124396 5.634285 3.139056 39 H 4.688102 7.286440 3.372950 7.434720 4.277280 40 H 5.057557 8.514831 2.162719 9.989330 6.335759 41 H 5.779659 9.440291 2.145499 9.850725 5.539910 42 H 1.081143 6.945256 5.175663 8.210473 3.150565 43 H 7.615651 1.080596 9.826135 2.948875 8.472731 44 H 3.136710 8.481732 6.223112 8.506449 1.081489 45 H 8.953332 2.728076 11.343792 2.165811 9.374874 46 H 7.456073 4.044314 8.886293 2.147326 7.129371 47 H 10.707882 5.068438 13.199274 3.408802 10.748929 48 H 9.511292 5.902154 11.177512 3.409981 8.874473 26 27 28 29 30 26 C 0.000000 27 C 2.414853 0.000000 28 C 1.384945 2.789046 0.000000 29 C 2.790216 1.385851 2.427772 0.000000 30 C 2.412598 2.411739 1.403286 1.402069 0.000000 31 C 3.718216 3.718371 2.452908 2.452773 1.428570 32 H 6.810464 6.141356 8.078435 7.520904 8.394508 33 H 5.709468 5.012943 6.821104 6.247649 7.058728 34 H 7.066179 6.552393 8.292598 7.858108 8.648395 35 H 6.253714 4.671752 7.191802 5.861444 7.028670 36 H 7.705767 6.352617 8.763317 7.595033 8.720002 37 H 6.540432 5.520936 7.632898 6.775741 7.740346 38 H 6.936553 5.324112 7.798230 6.399223 7.568557 39 H 8.813630 7.052220 9.703795 8.129123 9.403982 40 H 11.149419 10.260311 12.389356 11.592316 12.598029 41 H 11.224638 9.515714 12.162096 10.597243 11.881537 42 H 9.153120 8.573194 10.277630 9.762956 10.560941 43 H 2.917394 4.325151 4.254391 5.325383 5.300736 44 H 9.585672 8.213616 10.304898 9.036320 10.056581 45 H 1.084870 3.405131 2.129886 3.874996 3.388672 46 H 3.393661 1.084038 3.873017 2.146778 3.397683 47 H 2.146550 3.873774 1.084734 3.410537 2.159897 48 H 3.875087 2.148180 3.410745 1.084877 2.158731 31 32 33 34 35 31 C 0.000000 32 H 9.794712 0.000000 33 H 8.378110 3.252176 0.000000 34 H 10.011206 2.606517 1.778903 0.000000 35 H 8.269766 3.059460 4.265496 4.749173 0.000000 36 H 9.998834 2.497095 4.716324 4.527342 1.776044 37 H 9.048272 2.473804 4.854592 4.877548 1.774175 38 H 8.737975 4.034316 2.601004 3.460982 3.492559 39 H 10.554263 4.318724 4.530198 4.581319 3.546709 40 H 13.956725 4.493987 6.149688 4.650932 6.439510 41 H 13.027835 5.805685 6.602249 6.116390 5.557522 42 H 11.834932 4.914832 3.580616 2.546806 6.846402 43 H 6.635049 5.143194 4.668140 5.397695 5.926022 44 H 11.038814 6.968973 4.766392 5.189909 7.122374 45 H 4.580848 6.844689 5.871921 7.054611 6.733640 46 H 4.596622 5.573903 4.572259 6.077950 3.787610 47 H 2.676140 8.956336 7.686625 9.113811 8.219920 48 H 2.676168 8.049072 6.766389 8.402825 6.063354 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.989321 4.822011 0.000000 39 H 3.170311 4.711694 2.412131 0.000000 40 H 4.932803 6.133346 6.056324 4.951063 0.000000 41 H 4.521325 6.288475 4.768549 2.498681 4.300539 42 H 6.420419 7.186944 4.508555 5.358076 4.701038 43 H 6.815147 5.591884 6.668966 8.347820 9.354431 44 H 7.265804 8.338858 3.663038 4.661580 7.153919 45 H 8.029785 6.778842 7.437206 9.309174 11.178831 46 H 5.504215 4.877090 4.457338 6.049665 9.514541 47 H 9.756846 8.561132 8.812499 10.754787 13.285791 48 H 7.829202 7.168569 6.513117 8.114718 11.941554 41 42 43 44 45 41 H 0.000000 42 H 6.243162 0.000000 43 H 10.485848 7.610721 0.000000 44 H 5.807472 4.167767 9.292867 0.000000 45 H 11.656237 9.153059 2.250084 10.016030 0.000000 46 H 8.506416 8.064653 4.798610 7.519585 4.298430 47 H 13.208242 11.062602 4.700895 11.201752 2.451587 48 H 10.548729 10.201637 6.348110 9.052167 4.959843 46 47 48 46 H 0.000000 47 H 4.957751 0.000000 48 H 2.479068 4.306694 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740928 0.0623282 0.0595012 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3919221526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000019 -0.000084 0.000025 Rot= 1.000000 -0.000026 -0.000007 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41805867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3134. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3530 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3530 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935466 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017503 -0.000001742 0.000017608 2 9 0.000000793 -0.000002831 0.000000804 3 9 -0.000011957 0.000000843 -0.000006188 4 8 -0.000019356 0.000011304 0.000008208 5 7 -0.000009889 0.000014827 -0.000004531 6 7 -0.000014248 -0.000009454 -0.000002066 7 7 -0.000013864 -0.000001066 0.000014460 8 7 -0.000003362 0.000016828 0.000012843 9 7 0.000001588 0.000002019 0.000001907 10 6 -0.000001305 -0.000005294 -0.000003103 11 6 0.000005926 0.000002674 -0.000004549 12 6 0.000001877 -0.000010258 -0.000002755 13 6 0.000007359 -0.000001157 0.000027980 14 6 -0.000002838 0.000019388 0.000011510 15 6 -0.000000169 0.000002661 -0.000030802 16 6 0.000025517 0.000007759 -0.000016129 17 6 -0.000000166 0.000003057 -0.000000614 18 6 0.000029277 0.000011284 0.000006551 19 6 -0.000029820 -0.000001899 -0.000022566 20 6 0.000008616 0.000006898 -0.000008076 21 6 0.000010607 -0.000019199 0.000003082 22 6 -0.000017352 -0.000009602 -0.000013527 23 6 0.000013679 -0.000005087 0.000031508 24 6 -0.000016331 -0.000002547 -0.000009683 25 6 0.000014644 -0.000009218 -0.000016959 26 6 -0.000012760 -0.000003223 -0.000005621 27 6 -0.000000035 -0.000008118 0.000032326 28 6 0.000010083 0.000006732 -0.000021049 29 6 0.000006808 0.000006040 -0.000010141 30 6 -0.000003263 -0.000004255 0.000018506 31 6 0.000004281 0.000004987 -0.000008905 32 1 -0.000002344 -0.000008636 -0.000003636 33 1 -0.000001796 0.000002199 0.000003959 34 1 0.000000842 -0.000005720 0.000004137 35 1 -0.000001157 -0.000001623 -0.000004073 36 1 -0.000004014 -0.000001017 -0.000005586 37 1 0.000004311 -0.000002359 -0.000005588 38 1 0.000010190 -0.000003080 0.000002385 39 1 -0.000005218 0.000002172 -0.000004443 40 1 0.000005365 -0.000000292 0.000000502 41 1 0.000002490 0.000003490 0.000003127 42 1 -0.000001035 -0.000008816 0.000003207 43 1 -0.000003353 -0.000003985 0.000000296 44 1 -0.000003032 0.000004158 0.000007871 45 1 0.000002026 -0.000002326 -0.000000288 46 1 -0.000003369 0.000002609 -0.000004680 47 1 -0.000002586 -0.000001407 -0.000002694 48 1 0.000000837 0.000002284 0.000005475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032326 RMS 0.000010426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020728 RMS 0.000005341 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.68D-08 DEPred=-3.86D-08 R= 9.54D-01 Trust test= 9.54D-01 RLast= 7.23D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00021 0.00257 0.00291 0.00365 0.00503 Eigenvalues --- 0.00722 0.00978 0.01286 0.01438 0.01494 Eigenvalues --- 0.01775 0.01795 0.01882 0.02028 0.02058 Eigenvalues --- 0.02063 0.02126 0.02132 0.02158 0.02170 Eigenvalues --- 0.02172 0.02177 0.02193 0.02203 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02282 Eigenvalues --- 0.02455 0.02485 0.02506 0.02923 0.03812 Eigenvalues --- 0.04196 0.04865 0.04983 0.05141 0.05410 Eigenvalues --- 0.05596 0.05663 0.05685 0.05962 0.06117 Eigenvalues --- 0.06855 0.08061 0.08866 0.09372 0.12728 Eigenvalues --- 0.14918 0.15646 0.15954 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16034 Eigenvalues --- 0.16070 0.16137 0.16223 0.16484 0.17143 Eigenvalues --- 0.17725 0.18943 0.20073 0.21672 0.22016 Eigenvalues --- 0.22496 0.22832 0.23488 0.23667 0.24004 Eigenvalues --- 0.24431 0.24604 0.24816 0.24993 0.25007 Eigenvalues --- 0.25054 0.25572 0.25843 0.26246 0.26477 Eigenvalues --- 0.27469 0.27987 0.29201 0.29610 0.31205 Eigenvalues --- 0.31950 0.32927 0.33720 0.34151 0.34451 Eigenvalues --- 0.34487 0.34521 0.34646 0.34826 0.35184 Eigenvalues --- 0.35400 0.35405 0.35475 0.35482 0.35539 Eigenvalues --- 0.35577 0.35646 0.35887 0.36096 0.36139 Eigenvalues --- 0.37295 0.40619 0.41531 0.41648 0.42388 Eigenvalues --- 0.42659 0.43069 0.44523 0.45449 0.46333 Eigenvalues --- 0.46547 0.46737 0.47411 0.47520 0.47584 Eigenvalues --- 0.48078 0.48484 0.49309 0.52078 0.52628 Eigenvalues --- 0.52761 0.54119 0.55901 0.57442 0.61986 Eigenvalues --- 0.64059 0.70601 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.55302259D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20077 -0.03587 0.08362 -0.24852 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00186346 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30685 0.00002 0.00001 0.00006 0.00007 3.30692 R2 3.23530 -0.00001 -0.00000 -0.00005 -0.00005 3.23526 R3 2.55516 0.00000 0.00000 0.00000 0.00001 2.55516 R4 2.53415 0.00001 -0.00003 0.00002 -0.00001 2.53414 R5 2.65690 -0.00001 -0.00001 -0.00002 -0.00003 2.65687 R6 1.84694 -0.00001 -0.00001 -0.00001 -0.00001 1.84693 R7 2.55387 -0.00001 -0.00001 -0.00002 -0.00003 2.55384 R8 2.73974 0.00001 -0.00003 0.00003 -0.00000 2.73974 R9 2.53611 -0.00001 0.00002 -0.00002 0.00000 2.53612 R10 2.45481 -0.00001 0.00001 -0.00002 -0.00001 2.45480 R11 2.60323 0.00001 0.00000 0.00003 0.00003 2.60327 R12 2.50145 -0.00001 0.00001 -0.00001 -0.00001 2.50144 R13 2.50283 0.00002 -0.00001 0.00002 0.00001 2.50284 R14 2.55778 0.00001 0.00000 0.00002 0.00003 2.55781 R15 2.19850 0.00000 0.00001 0.00000 0.00001 2.19851 R16 2.95196 -0.00000 0.00004 -0.00002 0.00002 2.95198 R17 2.92393 -0.00001 0.00002 -0.00002 -0.00001 2.92392 R18 2.90098 -0.00002 -0.00001 -0.00004 -0.00004 2.90093 R19 2.89353 -0.00001 -0.00001 -0.00003 -0.00004 2.89349 R20 2.84577 -0.00001 0.00000 -0.00002 -0.00002 2.84576 R21 2.06764 0.00000 -0.00000 0.00000 -0.00000 2.06764 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05945 0.00000 -0.00001 0.00001 -0.00001 2.05945 R24 2.63806 -0.00002 0.00000 -0.00004 -0.00003 2.63803 R25 2.64007 0.00000 0.00001 0.00002 0.00002 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06541 0.00000 -0.00001 0.00001 -0.00000 2.06541 R28 2.06568 0.00000 -0.00001 0.00001 0.00000 2.06568 R29 2.61785 0.00002 -0.00002 0.00004 0.00001 2.61786 R30 2.63014 -0.00001 -0.00000 -0.00002 -0.00002 2.63012 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 0.00000 -0.00001 -0.00001 2.59609 R33 2.77848 -0.00001 0.00002 -0.00003 -0.00001 2.77847 R34 2.62135 -0.00002 0.00003 -0.00004 -0.00001 2.62134 R35 2.04741 -0.00000 0.00000 -0.00001 -0.00000 2.04741 R36 2.61967 0.00001 0.00000 0.00002 0.00002 2.61969 R37 2.04877 -0.00000 0.00000 -0.00001 -0.00000 2.04876 R38 2.04306 0.00000 -0.00001 0.00000 -0.00000 2.04306 R39 2.04203 -0.00000 -0.00001 -0.00000 -0.00001 2.04202 R40 2.65275 -0.00000 0.00001 -0.00000 0.00001 2.65276 R41 2.65173 -0.00002 0.00001 -0.00003 -0.00001 2.65172 R42 2.04372 0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61717 0.00001 -0.00000 0.00002 0.00002 2.61718 R44 2.05011 0.00000 -0.00001 0.00000 -0.00001 2.05010 R45 2.61888 0.00001 -0.00001 0.00001 0.00001 2.61889 R46 2.04853 0.00000 -0.00001 0.00001 -0.00000 2.04853 R47 2.65183 -0.00002 0.00001 -0.00003 -0.00001 2.65181 R48 2.04985 -0.00000 -0.00000 -0.00001 -0.00001 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 0.00000 2.64953 R50 2.05012 -0.00001 -0.00000 -0.00001 -0.00001 2.05011 R51 2.69961 0.00001 -0.00002 0.00001 -0.00000 2.69960 A1 1.56319 -0.00000 -0.00001 -0.00001 -0.00002 1.56317 A2 1.86957 0.00001 -0.00004 0.00005 0.00001 1.86958 A3 2.09793 -0.00000 0.00003 -0.00001 0.00002 2.09796 A4 1.91026 0.00000 -0.00000 0.00001 0.00000 1.91027 A5 2.27461 0.00000 -0.00003 0.00000 -0.00002 2.27458 A6 1.95685 0.00000 -0.00001 0.00001 0.00000 1.95685 A7 1.79358 0.00001 -0.00001 0.00001 -0.00000 1.79358 A8 1.79181 -0.00000 -0.00002 -0.00002 -0.00004 1.79177 A9 1.87350 -0.00000 -0.00002 0.00000 -0.00001 1.87348 A10 1.90487 -0.00000 -0.00002 0.00001 -0.00001 1.90486 A11 1.93155 0.00000 0.00002 -0.00001 0.00001 1.93156 A12 1.91900 0.00001 -0.00001 0.00003 0.00002 1.91902 A13 1.90844 -0.00000 -0.00001 0.00000 -0.00001 1.90843 A14 1.92580 -0.00000 0.00003 -0.00003 -0.00000 1.92580 A15 1.94259 -0.00000 0.00002 -0.00001 0.00000 1.94259 A16 1.97256 0.00000 -0.00003 0.00001 -0.00002 1.97254 A17 1.85443 0.00000 -0.00004 0.00003 -0.00001 1.85441 A18 1.92011 0.00000 -0.00001 0.00000 -0.00001 1.92010 A19 1.89883 -0.00000 0.00004 -0.00004 -0.00001 1.89882 A20 1.87150 0.00000 0.00003 0.00002 0.00005 1.87155 A21 1.94724 -0.00002 -0.00002 -0.00003 -0.00005 1.94719 A22 1.89199 0.00000 0.00002 -0.00003 -0.00001 1.89199 A23 1.87695 0.00001 -0.00001 0.00002 0.00001 1.87696 A24 1.89602 0.00001 -0.00004 0.00005 0.00001 1.89604 A25 1.94528 0.00000 0.00004 -0.00001 0.00004 1.94531 A26 1.90535 -0.00000 0.00001 -0.00001 -0.00001 1.90534 A27 2.14811 0.00001 -0.00000 0.00003 0.00003 2.14814 A28 2.10605 -0.00000 0.00001 -0.00002 -0.00001 2.10604 A29 2.02902 -0.00000 -0.00000 -0.00001 -0.00002 2.02900 A30 1.92635 0.00000 0.00001 0.00003 0.00005 1.92640 A31 1.93086 0.00000 -0.00001 0.00001 0.00000 1.93087 A32 1.91967 0.00000 -0.00002 0.00000 -0.00001 1.91965 A33 1.89936 -0.00000 0.00001 -0.00001 -0.00000 1.89936 A34 1.89625 -0.00000 0.00000 -0.00003 -0.00003 1.89622 A35 1.89057 -0.00000 0.00000 -0.00001 -0.00001 1.89057 A36 1.98168 -0.00000 0.00001 -0.00001 -0.00000 1.98167 A37 2.10799 -0.00000 0.00003 -0.00002 0.00001 2.10800 A38 2.19314 0.00001 -0.00004 0.00003 -0.00000 2.19314 A39 2.08306 -0.00000 -0.00001 -0.00000 -0.00001 2.08304 A40 2.04182 -0.00000 0.00001 -0.00002 -0.00001 2.04181 A41 2.15831 0.00000 0.00001 0.00002 0.00002 2.15834 A42 2.13459 -0.00000 0.00000 0.00000 0.00000 2.13459 A43 2.05655 0.00001 0.00000 0.00004 0.00004 2.05659 A44 2.09202 -0.00001 -0.00000 -0.00004 -0.00004 2.09198 A45 1.99997 -0.00001 0.00000 -0.00003 -0.00002 1.99994 A46 2.07762 -0.00000 0.00004 -0.00002 0.00002 2.07763 A47 2.20560 0.00001 -0.00004 0.00005 0.00001 2.20561 A48 2.04874 -0.00000 0.00000 -0.00001 -0.00001 2.04873 A49 2.11046 -0.00000 0.00003 -0.00003 0.00000 2.11046 A50 2.12399 0.00001 -0.00004 0.00004 0.00000 2.12400 A51 2.06647 0.00000 0.00000 0.00001 0.00001 2.06648 A52 2.12113 -0.00000 0.00000 -0.00001 -0.00001 2.12112 A53 2.09558 0.00000 -0.00001 0.00001 -0.00000 2.09558 A54 1.92711 -0.00000 0.00001 0.00001 0.00002 1.92713 A55 2.14409 -0.00000 -0.00003 -0.00002 -0.00005 2.14405 A56 2.21196 0.00000 0.00001 0.00002 0.00003 2.21199 A57 1.92306 0.00001 0.00001 0.00004 0.00005 1.92311 A58 2.10541 -0.00001 -0.00002 -0.00005 -0.00007 2.10534 A59 2.25471 0.00000 0.00001 0.00002 0.00002 2.25473 A60 2.06898 0.00000 -0.00000 0.00002 0.00002 2.06900 A61 2.08497 -0.00000 0.00001 -0.00002 -0.00001 2.08496 A62 2.12924 -0.00000 -0.00001 -0.00000 -0.00001 2.12922 A63 2.12548 0.00001 -0.00002 0.00004 0.00002 2.12550 A64 2.08601 -0.00000 0.00002 -0.00001 0.00001 2.08602 A65 2.07169 -0.00001 0.00000 -0.00003 -0.00002 2.07167 A66 2.00199 -0.00001 0.00002 0.00000 0.00002 2.00201 A67 2.12289 0.00001 -0.00002 0.00002 0.00000 2.12289 A68 2.15830 -0.00000 0.00000 -0.00002 -0.00002 2.15828 A69 2.11000 0.00000 0.00000 0.00001 0.00001 2.11000 A70 2.10211 0.00000 -0.00000 0.00003 0.00003 2.10214 A71 2.07108 -0.00000 0.00000 -0.00004 -0.00004 2.07104 A72 2.11082 0.00001 -0.00000 0.00003 0.00003 2.11085 A73 2.07388 -0.00000 0.00001 -0.00001 0.00000 2.07388 A74 2.09848 -0.00001 -0.00001 -0.00002 -0.00003 2.09845 A75 2.09139 0.00000 -0.00001 0.00001 -0.00000 2.09139 A76 2.09850 -0.00000 0.00001 -0.00002 -0.00001 2.09849 A77 2.09330 -0.00000 0.00000 0.00001 0.00001 2.09331 A78 2.09055 0.00000 -0.00001 -0.00001 -0.00001 2.09054 A79 2.09965 0.00000 0.00000 0.00000 0.00001 2.09965 A80 2.09299 -0.00000 0.00000 0.00000 0.00001 2.09299 A81 2.09192 -0.00001 0.00002 -0.00001 0.00000 2.09193 A82 2.09498 0.00000 -0.00002 0.00001 -0.00001 2.09498 A83 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09628 A84 3.14158 -0.00001 0.00003 -0.00004 -0.00001 3.14156 A85 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D1 0.00703 0.00000 0.00003 -0.00001 0.00002 0.00705 D2 3.12074 0.00000 0.00008 0.00002 0.00010 3.12084 D3 -0.00375 0.00000 -0.00002 0.00004 0.00002 -0.00373 D4 3.13977 -0.00000 0.00023 -0.00001 0.00022 3.13999 D5 -2.80474 0.00000 -0.00032 0.00028 -0.00005 -2.80479 D6 -0.72556 0.00001 -0.00035 0.00032 -0.00004 -0.72559 D7 1.39700 0.00000 -0.00031 0.00028 -0.00004 1.39697 D8 3.11362 0.00000 -0.00008 0.00015 0.00007 3.11369 D9 -0.00123 0.00000 0.00001 0.00001 0.00002 -0.00121 D10 -0.98144 0.00000 0.00001 0.00005 0.00006 -0.98138 D11 1.10561 0.00000 -0.00004 0.00007 0.00004 1.10564 D12 -3.11966 0.00000 -0.00002 0.00006 0.00003 -3.11963 D13 2.12707 0.00000 -0.00010 0.00022 0.00012 2.12719 D14 -2.06907 0.00000 -0.00015 0.00025 0.00010 -2.06897 D15 -0.01115 0.00000 -0.00014 0.00023 0.00010 -0.01105 D16 -0.00374 -0.00000 0.00001 -0.00006 -0.00004 -0.00378 D17 -3.13842 -0.00000 0.00001 -0.00006 -0.00005 -3.13847 D18 -3.11501 -0.00000 0.00011 -0.00022 -0.00011 -3.11511 D19 0.03350 -0.00000 0.00011 -0.00022 -0.00011 0.03339 D20 -0.00819 -0.00000 -0.00004 -0.00002 -0.00005 -0.00825 D21 -3.12030 -0.00000 -0.00009 -0.00005 -0.00014 -3.12044 D22 0.00530 0.00000 0.00002 0.00005 0.00007 0.00537 D23 -3.13664 0.00000 -0.00013 0.00002 -0.00011 -3.13675 D24 0.00588 0.00000 -0.00003 0.00004 0.00001 0.00590 D25 -3.14030 -0.00000 -0.00000 -0.00002 -0.00002 -3.14032 D26 0.00680 0.00001 -0.00003 0.00007 0.00005 0.00685 D27 3.14115 0.00000 -0.00002 0.00008 0.00006 3.14120 D28 -0.00806 -0.00000 0.00003 -0.00007 -0.00004 -0.00810 D29 3.13824 -0.00000 0.00001 -0.00001 -0.00000 3.13823 D30 -0.92353 -0.00000 -0.00012 -0.00018 -0.00030 -0.92383 D31 1.24746 -0.00000 -0.00014 -0.00019 -0.00033 1.24713 D32 -2.98799 0.00000 -0.00015 -0.00014 -0.00029 -2.98828 D33 -2.99362 -0.00000 -0.00008 -0.00022 -0.00029 -2.99391 D34 -0.82262 -0.00000 -0.00010 -0.00022 -0.00032 -0.82295 D35 1.22510 0.00000 -0.00010 -0.00018 -0.00028 1.22482 D36 1.17267 -0.00000 -0.00011 -0.00020 -0.00030 1.17237 D37 -2.93952 -0.00000 -0.00013 -0.00020 -0.00033 -2.93985 D38 -0.89179 0.00000 -0.00014 -0.00016 -0.00029 -0.89208 D39 1.15769 -0.00000 0.00017 -0.00012 0.00005 1.15774 D40 -0.92697 0.00000 0.00019 -0.00011 0.00008 -0.92689 D41 -3.02696 -0.00000 0.00017 -0.00012 0.00006 -3.02690 D42 -3.07481 -0.00000 0.00013 -0.00009 0.00004 -3.07477 D43 1.12371 0.00000 0.00014 -0.00008 0.00007 1.12378 D44 -0.97628 0.00000 0.00013 -0.00009 0.00005 -0.97623 D45 -0.96835 -0.00000 0.00014 -0.00009 0.00005 -0.96830 D46 -3.05301 0.00000 0.00015 -0.00007 0.00007 -3.05293 D47 1.13018 0.00000 0.00014 -0.00009 0.00005 1.13023 D48 -3.09903 0.00000 0.00004 -0.00005 -0.00001 -3.09904 D49 0.04759 0.00000 0.00007 -0.00004 0.00004 0.04762 D50 1.12393 0.00000 0.00005 -0.00005 0.00000 1.12393 D51 -2.01264 0.00000 0.00009 -0.00004 0.00005 -2.01259 D52 -0.98884 -0.00001 0.00005 -0.00007 -0.00002 -0.98886 D53 2.15778 -0.00000 0.00008 -0.00005 0.00003 2.15781 D54 1.12825 0.00000 0.00007 -0.00021 -0.00014 1.12811 D55 -0.97494 -0.00000 0.00006 -0.00022 -0.00016 -0.97511 D56 -3.06284 -0.00000 0.00007 -0.00022 -0.00015 -3.06299 D57 -1.07204 -0.00000 0.00011 -0.00021 -0.00010 -1.07213 D58 3.10796 -0.00000 0.00009 -0.00022 -0.00013 3.10783 D59 1.02006 -0.00000 0.00011 -0.00022 -0.00011 1.01994 D60 -3.11739 -0.00000 0.00005 -0.00021 -0.00015 -3.11754 D61 1.06260 -0.00000 0.00004 -0.00022 -0.00018 1.06242 D62 -1.02530 -0.00000 0.00005 -0.00022 -0.00017 -1.02547 D63 1.92953 -0.00000 -0.00079 0.00001 -0.00078 1.92876 D64 -1.24352 0.00000 -0.00074 0.00005 -0.00069 -1.24421 D65 -2.17043 -0.00000 -0.00080 0.00000 -0.00080 -2.17123 D66 0.93970 -0.00000 -0.00075 0.00003 -0.00071 0.93899 D67 -0.10813 -0.00000 -0.00075 -0.00004 -0.00078 -0.10892 D68 3.00200 -0.00000 -0.00069 -0.00000 -0.00069 3.00130 D69 -0.00118 0.00000 0.00001 0.00000 0.00001 -0.00117 D70 3.14146 0.00000 0.00003 0.00000 0.00003 3.14149 D71 3.13560 -0.00000 -0.00003 -0.00001 -0.00004 3.13556 D72 -0.00495 -0.00000 -0.00000 -0.00001 -0.00002 -0.00496 D73 3.14115 -0.00000 -0.00002 0.00000 -0.00002 3.14113 D74 0.00786 0.00000 -0.00003 0.00001 -0.00002 0.00783 D75 0.00425 0.00000 0.00001 0.00001 0.00003 0.00427 D76 -3.12904 0.00000 0.00000 0.00002 0.00002 -3.12902 D77 -3.13846 0.00000 0.00002 0.00000 0.00002 -3.13844 D78 0.00314 0.00000 0.00002 0.00001 0.00003 0.00316 D79 0.00210 0.00000 -0.00000 0.00001 0.00000 0.00211 D80 -3.13948 0.00000 -0.00001 0.00001 0.00001 -3.13947 D81 -0.00083 -0.00000 -0.00001 -0.00001 -0.00002 -0.00085 D82 -3.14101 0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13230 -0.00000 -0.00000 -0.00001 -0.00002 3.13228 D84 -0.00788 -0.00000 0.00001 -0.00001 0.00000 -0.00788 D85 0.00008 -0.00000 0.00000 -0.00005 -0.00005 0.00003 D86 3.13954 -0.00000 -0.00028 -0.00000 -0.00028 3.13926 D87 -3.14113 0.00000 0.00017 -0.00003 0.00014 -3.14099 D88 -0.00167 0.00000 -0.00011 0.00002 -0.00008 -0.00175 D89 -3.11326 0.00000 -0.00217 -0.00002 -0.00218 -3.11544 D90 0.02875 0.00000 -0.00221 -0.00001 -0.00222 0.02653 D91 0.02793 -0.00000 -0.00234 -0.00004 -0.00239 0.02555 D92 -3.11324 -0.00000 -0.00238 -0.00004 -0.00242 -3.11566 D93 -3.14145 0.00000 -0.00001 0.00000 -0.00001 -3.14146 D94 0.00168 -0.00000 0.00001 0.00000 0.00001 0.00168 D95 0.00013 0.00000 -0.00001 -0.00000 -0.00001 0.00012 D96 -3.13992 -0.00000 0.00001 -0.00001 0.00000 -3.13992 D97 3.14086 -0.00000 0.00002 -0.00000 0.00001 3.14088 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 0.00001 -0.00001 -0.00000 -0.00213 D100 3.13791 -0.00000 -0.00001 -0.00001 -0.00001 3.13790 D101 -3.14051 -0.00000 -0.00016 -0.00000 -0.00016 -3.14067 D102 0.00306 -0.00000 -0.00033 -0.00001 -0.00034 0.00271 D103 0.00067 -0.00000 -0.00012 -0.00001 -0.00013 0.00054 D104 -3.13895 -0.00000 -0.00029 -0.00002 -0.00031 -3.13926 D105 3.14080 0.00000 0.00014 0.00000 0.00014 3.14095 D106 0.00032 0.00000 0.00010 0.00001 0.00010 0.00042 D107 -0.00039 0.00000 0.00010 0.00001 0.00011 -0.00028 D108 -3.14087 0.00000 0.00006 0.00001 0.00007 -3.14080 D109 -0.00049 -0.00000 0.00005 0.00000 0.00006 -0.00044 D110 -3.14113 0.00000 -0.00002 0.00000 -0.00002 -3.14115 D111 3.13916 -0.00000 0.00022 0.00001 0.00023 3.13939 D112 -0.00148 0.00000 0.00015 0.00001 0.00016 -0.00132 D113 -0.00007 0.00000 -0.00002 0.00000 -0.00002 -0.00009 D114 -3.14119 -0.00000 -0.00006 -0.00000 -0.00006 -3.14125 D115 3.14040 0.00000 0.00002 -0.00000 0.00002 3.14042 D116 -0.00073 -0.00000 -0.00001 -0.00000 -0.00002 -0.00074 D117 0.00002 0.00000 0.00003 0.00001 0.00004 0.00006 D118 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14141 D119 3.14066 0.00000 0.00011 0.00000 0.00011 3.14078 D120 -0.00079 0.00000 0.00008 0.00001 0.00009 -0.00070 D121 0.00026 -0.00000 -0.00005 -0.00001 -0.00006 0.00020 D122 -3.14148 -0.00000 -0.00002 -0.00001 -0.00003 -3.14151 D123 3.14138 -0.00000 -0.00001 -0.00001 -0.00002 3.14136 D124 -0.00035 -0.00000 0.00002 -0.00001 0.00001 -0.00035 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.012289 0.000006 NO RMS Displacement 0.001863 0.000004 NO Predicted change in Energy=-2.037636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751450 -1.716087 2.562936 2 9 0 -3.569140 -1.140909 1.732636 3 9 0 -7.010556 -1.111619 -1.437182 4 8 0 -0.873283 0.288856 -1.259123 5 7 0 -2.129483 2.040792 0.729504 6 7 0 1.549954 -1.018098 0.230363 7 7 0 -1.822258 2.742569 -0.383823 8 7 0 -3.483413 3.761795 0.749198 9 7 0 8.659451 0.933101 -1.670115 10 6 0 -1.561042 -0.210327 -0.139072 11 6 0 -0.886953 -1.562839 0.256564 12 6 0 -1.437207 0.801646 1.024812 13 6 0 -3.038106 -0.457766 -0.476137 14 6 0 -0.805665 -2.514795 -0.939953 15 6 0 0.478194 -1.384095 0.866637 16 6 0 -3.968977 -0.906510 0.462418 17 6 0 -3.519285 -0.243556 -1.770127 18 6 0 2.651928 -0.969327 1.055607 19 6 0 -5.304254 -1.133619 0.171647 20 6 0 -4.851040 -0.457443 -2.113337 21 6 0 -3.120790 2.660209 1.388858 22 6 0 2.404159 -1.317455 2.361256 23 6 0 -5.722553 -0.899443 -1.130039 24 6 0 3.948466 -0.565663 0.491840 25 6 0 -2.664483 3.762269 -0.328491 26 6 0 5.114198 -0.526004 1.272921 27 6 0 4.032360 -0.208266 -0.862517 28 6 0 6.325879 -0.141839 0.723062 29 6 0 5.239090 0.177549 -1.424248 30 6 0 6.395831 0.213238 -0.632747 31 6 0 7.643424 0.609967 -1.204516 32 1 0 -1.527530 -2.011975 1.021479 33 1 0 -0.379067 1.026347 1.181140 34 1 0 -1.858199 0.401944 1.947144 35 1 0 -0.152050 -2.102202 -1.709869 36 1 0 -1.797138 -2.678672 -1.369732 37 1 0 -0.404906 -3.480893 -0.622249 38 1 0 -1.071786 1.244121 -1.316399 39 1 0 -2.815434 0.093738 -2.522519 40 1 0 -5.989284 -1.480518 0.936006 41 1 0 -5.210952 -0.287669 -3.121822 42 1 0 -3.534058 2.284083 2.314387 43 1 0 3.087336 -1.362611 3.197264 44 1 0 -2.678802 4.528177 -1.091901 45 1 0 5.082162 -0.798590 2.322495 46 1 0 3.133260 -0.237440 -1.467418 47 1 0 7.220159 -0.115418 1.336416 48 1 0 5.291992 0.452062 -2.472480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437086 0.000000 3 F 8.753003 4.678883 0.000000 4 O 4.611691 4.273464 6.297552 0.000000 5 N 5.076947 3.633470 6.201378 2.932910 0.000000 6 N 2.562361 5.336388 8.721914 3.130300 4.810843 7 N 5.931861 4.755249 6.548493 2.772618 1.351435 8 N 7.157576 5.001100 6.400872 4.786171 2.189832 9 N 9.352721 12.861519 15.804564 9.563314 11.107936 10 C 3.862096 2.898574 5.674030 1.405955 2.478929 11 C 2.833231 3.090460 6.369528 2.392963 3.841056 12 C 3.673557 2.969794 6.386252 2.407764 1.449806 13 C 5.017975 2.372205 4.139020 2.420118 2.919239 14 C 3.915709 4.082535 6.380972 2.822570 5.029210 15 C 1.749949 4.146084 7.839847 3.023923 4.306813 16 C 5.229724 1.352134 3.591901 3.738439 3.484488 17 C 6.259629 3.616224 3.612943 2.746983 3.660321 18 C 2.538013 6.260152 9.979871 4.400922 5.659422 19 C 6.536749 2.333959 2.345267 4.868680 4.524076 20 C 7.405377 4.111192 2.355555 4.136326 4.661523 21 C 5.960257 3.842876 6.110931 4.205521 1.342056 22 C 1.712025 6.008880 10.154179 5.140915 5.873189 23 C 7.497845 3.590320 1.341010 4.994410 5.001303 24 C 3.979175 7.641001 11.140887 5.200513 6.617519 25 C 7.073990 5.395165 6.623619 4.017346 2.090230 26 C 4.702554 8.717214 12.437736 6.551731 7.704198 27 C 4.977110 8.086250 11.094696 4.946692 6.749897 28 C 6.077636 9.996439 13.545023 7.479472 8.732530 29 C 6.294634 9.449295 12.317303 6.115616 7.899759 30 C 6.767106 10.330992 13.495687 7.296443 8.824776 31 C 8.191675 11.722373 14.756596 8.522934 10.064662 32 H 2.767199 2.330810 6.076120 3.304997 4.107617 33 H 3.272365 3.895858 7.443329 2.596734 2.072928 34 H 3.416946 2.313813 6.347544 3.356039 2.059627 35 H 4.384320 4.944839 6.935035 2.537816 5.198575 36 H 4.784114 3.889652 5.444257 3.109978 5.175962 37 H 3.820616 4.586217 7.064856 3.851752 5.940573 38 H 5.209248 4.606708 6.390078 0.977351 2.437033 39 H 6.469930 4.494304 4.497765 2.325122 3.851909 40 H 6.938292 2.570418 2.609809 5.841468 5.228798 41 H 8.361046 5.195125 2.599131 4.755775 5.454346 42 H 5.867598 3.474224 6.139308 4.881663 2.131636 43 H 2.446157 6.819308 11.113438 6.186537 6.699866 44 H 8.007203 6.396033 7.119734 4.610824 3.131510 45 H 4.433360 8.678142 12.667557 7.034050 7.912493 46 H 4.909498 7.481896 10.181459 4.046327 6.141113 47 H 6.775743 10.845165 14.532670 8.509058 9.614229 48 H 7.118484 9.936812 12.444663 6.285658 8.237419 6 7 8 9 10 6 N 0.000000 7 N 5.088385 0.000000 8 N 6.960700 2.254327 0.000000 9 N 7.613405 10.714240 12.700540 0.000000 10 C 3.235317 2.974514 4.501364 10.397596 0.000000 11 C 2.497187 4.452127 5.944411 10.053638 1.562119 12 C 3.586886 2.428930 3.609072 10.450952 1.547272 13 C 4.675833 3.424756 4.416382 11.840309 1.535108 14 C 3.026332 5.383551 7.029875 10.099977 2.553934 15 C 1.299026 4.887238 6.495252 8.873414 2.558841 16 C 5.524934 4.317441 4.702242 12.938665 2.577714 17 C 5.504458 3.703874 4.731925 12.235854 2.548756 18 C 1.377589 5.989030 7.753696 6.865794 4.444373 19 C 6.855434 5.240007 5.254912 14.235465 3.867900 20 C 6.839590 4.733373 5.278871 13.589092 3.844850 21 C 6.057054 2.198947 1.324444 12.292855 3.606572 22 C 2.315164 6.471619 7.941096 7.774679 4.816658 23 C 7.399603 5.388264 5.502037 14.508340 4.333020 24 C 2.454776 6.709132 8.603833 5.395713 5.556887 25 C 6.397320 1.323704 1.353536 11.748856 4.127345 26 C 3.746054 7.844922 9.621768 4.833142 6.830243 27 C 2.830645 6.573669 8.651349 4.833726 5.639993 28 C 4.880578 8.714193 10.557521 3.511175 7.934198 29 C 4.216282 7.584488 9.677434 3.511435 6.931373 30 C 5.073822 8.602120 10.587798 2.591970 7.983417 31 C 6.468373 9.737591 11.728491 1.163403 9.302164 32 H 3.329348 4.966631 6.102133 10.940417 2.143347 33 H 2.967298 2.734470 4.160073 9.478036 2.160876 34 H 4.071777 3.303517 3.919820 11.134974 2.194419 35 H 2.799393 5.293374 7.178541 9.319721 2.834052 36 H 4.064583 5.510218 6.986630 11.066859 2.768211 37 H 3.257881 6.387270 7.988404 10.136268 3.502387 38 H 3.792576 1.917877 4.052322 9.742629 1.934138 39 H 5.279314 3.546368 4.960340 11.537075 2.710493 40 H 7.586296 6.077871 5.813445 15.073250 4.730593 41 H 7.581591 5.306809 5.862366 13.999492 4.714299 42 H 6.410517 3.228127 2.153141 12.898956 4.016757 43 H 3.359276 7.333540 8.684889 7.746621 5.836636 44 H 7.098727 2.103197 2.150438 11.908605 4.960916 45 H 4.111167 8.217968 9.830638 5.633532 7.108975 46 H 2.449233 5.883179 8.042861 5.652436 4.878700 47 H 5.847171 9.638082 11.399300 3.494307 8.904806 48 H 4.844541 7.760250 9.916717 3.494991 7.269638 11 12 13 14 15 11 C 0.000000 12 C 2.546326 0.000000 13 C 2.526954 2.530187 0.000000 14 C 1.531169 3.906140 3.070877 0.000000 15 C 1.505909 2.910540 3.876273 2.488080 0.000000 16 C 3.157850 3.105470 1.395986 3.815726 4.490969 17 C 3.574515 3.638569 1.397079 3.634756 4.922722 18 C 3.676194 4.456267 5.914763 4.280850 2.221005 19 C 4.438918 4.407630 2.451903 4.835350 5.829447 20 C 4.748929 4.804950 2.442776 4.687706 6.175732 21 C 4.909812 2.534016 3.634118 6.128934 5.438915 22 C 3.914250 4.586149 6.197428 4.757580 2.438784 23 C 5.074031 5.089330 2.798021 5.178926 6.532293 24 C 4.942772 5.582031 7.054134 5.333939 3.585121 25 C 5.644349 3.478926 4.239114 6.575000 6.147342 26 C 6.174287 6.689179 8.338101 6.625473 4.732222 27 C 5.223681 5.873507 7.085409 5.360276 4.123668 28 C 7.366262 7.826029 9.445746 7.697757 5.979903 29 C 6.586538 7.138651 8.355508 6.634932 5.509358 30 C 7.548792 8.028088 9.459066 7.707015 6.310155 31 C 8.923182 9.352246 10.759446 9.012283 7.720524 32 H 1.094146 2.815072 2.634437 2.149681 2.107400 33 H 2.795832 1.092972 3.466936 4.149784 2.577604 34 H 2.767987 1.089813 2.829059 4.236806 3.133076 35 H 2.167453 4.190757 3.543386 1.090970 2.747957 36 H 2.172178 4.239812 2.696468 1.092970 3.443023 37 H 2.164165 4.703041 4.011781 1.093110 2.719045 38 H 3.222950 2.410516 2.732924 3.787081 3.751747 39 H 3.766510 3.870944 2.131061 3.653510 4.951601 40 H 5.148029 5.092894 3.427772 5.608819 6.468569 41 H 5.633517 5.711596 3.427804 5.396961 7.033941 42 H 5.103000 2.873570 3.943441 6.408126 5.625805 43 H 4.948008 5.465807 7.199560 5.796512 3.498558 44 H 6.490729 4.461958 5.036654 7.289388 6.982654 45 H 6.362584 6.837171 8.595770 6.946613 4.864038 46 H 4.570657 5.308491 6.254354 4.580360 3.716450 47 H 8.305803 8.711377 10.422790 8.680594 6.876360 48 H 7.048892 7.591797 8.614158 6.952144 6.139530 16 17 18 19 20 16 C 0.000000 17 C 2.371916 0.000000 18 C 6.647721 6.826081 0.000000 19 C 1.385314 2.783668 8.006823 0.000000 20 C 2.759386 1.391802 8.160806 2.425647 0.000000 21 C 3.781428 4.309273 6.827068 4.543374 4.997889 22 C 6.662681 7.301285 1.373791 8.015474 8.567352 23 C 2.368755 2.386271 8.655279 1.387154 1.386280 24 C 7.924831 7.809453 1.470303 9.275664 9.177689 25 C 4.911694 4.342308 7.250376 5.584644 5.076680 26 C 9.127199 9.158436 2.511282 10.494101 10.525086 27 C 8.140293 7.606073 2.482741 9.439181 8.974488 28 C 10.326506 10.156456 3.780641 11.685363 11.535524 29 C 9.461669 8.775312 3.762767 10.743750 10.133548 30 C 10.482483 9.990587 4.273852 11.804790 11.363717 31 C 11.829042 11.209572 5.702400 13.136830 12.572866 32 H 2.737748 3.858427 4.307684 3.969556 4.825905 33 H 4.140042 4.492616 3.631172 5.471928 5.749239 34 H 2.893414 4.122376 4.797548 4.169610 5.116948 35 H 4.551641 3.846618 4.097994 5.569871 4.994850 36 H 3.348763 3.009302 5.347739 4.130727 3.848783 37 H 4.528416 4.636521 4.297371 5.490317 5.579669 38 H 4.022825 2.899880 4.938806 5.077570 4.220568 39 H 3.352761 1.084098 6.620056 3.867707 2.148237 40 H 2.153001 3.867056 8.657145 1.083444 3.411858 41 H 3.843467 2.165816 8.929750 3.401657 1.084159 42 H 3.714677 4.803377 7.101804 4.405181 5.371699 43 H 7.581488 8.341145 2.220574 8.923317 9.593729 44 H 5.797955 4.892426 7.953051 6.367533 5.533385 45 H 9.240922 9.541620 2.745942 10.612071 10.884002 46 H 7.390107 6.659431 2.670766 8.641835 8.013405 47 H 11.251064 11.180460 4.655830 12.619602 12.559125 48 H 9.809429 8.866555 4.630084 11.035680 10.190059 21 22 23 24 25 21 C 0.000000 22 C 6.876949 0.000000 23 C 5.077907 8.854790 0.000000 24 C 7.822102 2.538660 9.811753 0.000000 25 C 2.090942 7.663515 5.632569 7.945756 0.000000 26 C 8.830653 3.025753 11.106253 1.403778 9.025613 27 C 8.028972 3.778101 9.783027 1.403229 7.803719 28 C 9.875947 4.409721 12.213626 2.425940 9.857710 29 C 9.163229 4.960032 11.018352 2.426822 8.747420 30 C 10.031980 5.219245 12.179515 2.803743 9.735372 31 C 11.260435 6.624167 13.451141 4.232310 10.814683 32 H 4.950025 4.211358 4.844066 5.688485 6.037961 33 H 3.198389 3.825236 6.132133 4.662315 3.871353 34 H 2.646806 4.614706 5.108414 6.063954 4.137679 35 H 6.410623 4.870738 5.728292 4.901297 6.527829 36 H 6.153497 5.781355 4.316479 6.398611 6.581960 37 H 7.009544 4.633855 5.932883 5.356455 7.593114 38 H 3.677246 5.671773 5.124376 5.634534 3.139062 39 H 4.688165 7.286074 3.372944 7.434482 4.277227 40 H 5.057565 8.515152 2.162714 9.989651 6.335620 41 H 5.779705 9.440048 2.145508 9.850419 5.539783 42 H 1.081141 6.945192 5.175753 8.211632 3.150555 43 H 7.615395 1.080593 9.826201 2.948897 8.472235 44 H 3.136690 8.481285 6.222936 8.507416 1.081488 45 H 8.951167 2.728081 11.343369 2.165830 9.372282 46 H 7.461087 4.044349 8.886928 2.147319 7.135029 47 H 10.707104 5.068436 13.198935 3.408813 10.747768 48 H 9.516341 5.902183 11.178055 3.409987 8.880296 26 27 28 29 30 26 C 0.000000 27 C 2.414835 0.000000 28 C 1.384954 2.789033 0.000000 29 C 2.790216 1.385855 2.427769 0.000000 30 C 2.412598 2.411733 1.403279 1.402069 0.000000 31 C 3.718213 3.718368 2.452896 2.452772 1.428567 32 H 6.810572 6.141268 8.078520 7.520820 8.394503 33 H 5.709132 5.016123 6.821349 6.250776 7.060494 34 H 7.066115 6.554787 8.292962 7.860544 8.649882 35 H 6.254184 4.670577 7.192062 5.860311 7.028243 36 H 7.706112 6.351631 8.763488 7.594042 8.719577 37 H 6.540914 5.518799 7.632995 6.773633 7.739299 38 H 6.935728 5.326137 7.797804 6.401278 7.569372 39 H 8.812975 7.052595 9.703242 8.129489 9.403878 40 H 11.149526 10.260929 12.389538 11.592945 12.598447 41 H 11.224050 9.515754 12.161532 10.597243 11.881237 42 H 9.152790 8.576433 10.277927 9.766422 10.562986 43 H 2.917393 4.325206 4.254424 5.325459 5.300794 44 H 9.584779 8.217433 10.304729 9.040544 10.058752 45 H 1.084866 3.405123 2.129868 3.874991 3.388654 46 H 3.393648 1.084037 3.873004 2.146765 3.397669 47 H 2.146551 3.873757 1.084729 3.410532 2.159892 48 H 3.875081 2.148183 3.410737 1.084871 2.158730 31 32 33 34 35 31 C 0.000000 32 H 9.794694 0.000000 33 H 8.380042 3.252054 0.000000 34 H 10.012846 2.606377 1.778896 0.000000 35 H 8.269261 3.059468 4.265828 4.749256 0.000000 36 H 9.998333 2.497010 4.716464 4.527206 1.776041 37 H 9.047088 2.473832 4.854698 4.877527 1.774159 38 H 8.738968 4.034295 2.600958 3.460985 3.492652 39 H 10.554210 4.318871 4.530202 4.581395 3.546289 40 H 13.957174 4.494108 6.149715 4.651014 6.438978 41 H 13.027540 5.805839 6.602213 6.116448 5.556854 42 H 11.837291 4.914660 3.580519 2.546727 6.846321 43 H 6.635109 5.143219 4.667744 5.397664 5.926262 44 H 11.041440 6.968887 4.766372 5.189892 7.122379 45 H 4.580819 6.844923 5.870104 7.053424 6.734712 46 H 4.596607 5.573737 4.576948 6.081341 3.785418 47 H 2.676131 8.956460 7.686090 9.113574 8.220501 48 H 2.676172 8.048919 6.770499 8.405999 6.061637 36 37 38 39 40 36 H 0.000000 37 H 1.772173 0.000000 38 H 3.989648 4.822068 0.000000 39 H 3.170506 4.711652 2.412140 0.000000 40 H 4.932149 6.133101 6.056301 4.951061 0.000000 41 H 4.521155 6.288292 4.768504 2.498627 4.300541 42 H 6.420168 7.186819 4.508538 5.358143 4.701095 43 H 6.815244 5.592098 6.668321 8.347429 9.354797 44 H 7.265892 8.338847 3.663048 4.661500 7.153748 45 H 8.030692 6.780427 7.435408 9.308192 11.178743 46 H 5.502543 4.873697 4.460968 6.050610 9.515382 47 H 9.757312 8.561800 8.811476 10.753988 13.285828 48 H 7.827727 7.165622 6.516253 8.115496 11.942355 41 42 43 44 45 41 H 0.000000 42 H 6.243256 0.000000 43 H 10.485606 7.610565 0.000000 44 H 5.807299 4.167760 9.292291 0.000000 45 H 11.655463 9.151076 2.250038 10.013247 0.000000 46 H 8.506788 8.069278 4.798685 7.525435 4.298435 47 H 13.207500 11.061971 4.700901 11.200407 2.451552 48 H 10.548966 10.206349 6.348192 9.058382 4.959833 46 47 48 46 H 0.000000 47 H 4.957733 0.000000 48 H 2.479050 4.306686 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741006 0.0623164 0.0595014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3677586417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000003 -0.000069 -0.000042 Rot= 1.000000 -0.000020 -0.000004 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3209 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1642 1445. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935468 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006233 -0.000002448 0.000001203 2 9 0.000000020 -0.000001732 0.000000935 3 9 -0.000013813 0.000000738 -0.000005403 4 8 -0.000012132 0.000005285 0.000002072 5 7 -0.000018038 0.000012598 0.000010199 6 7 -0.000010950 -0.000007104 0.000005960 7 7 -0.000011941 0.000006971 0.000009892 8 7 0.000007447 -0.000000910 0.000000430 9 7 -0.000009025 -0.000000744 0.000006177 10 6 0.000003838 -0.000011665 0.000004226 11 6 0.000004118 0.000008030 -0.000005810 12 6 0.000002113 -0.000009256 -0.000009854 13 6 0.000000080 0.000000440 0.000008356 14 6 -0.000002812 0.000009643 0.000004951 15 6 0.000001482 0.000003417 -0.000016996 16 6 0.000020396 0.000002790 -0.000003857 17 6 0.000001924 0.000005000 0.000002377 18 6 0.000017186 0.000006254 0.000002763 19 6 -0.000027063 -0.000000503 -0.000021327 20 6 -0.000000328 0.000002939 -0.000004008 21 6 0.000013532 -0.000018615 0.000008909 22 6 -0.000006030 -0.000005356 -0.000005938 23 6 0.000020743 -0.000001978 0.000023248 24 6 -0.000007191 -0.000003057 -0.000005968 25 6 0.000008711 0.000004828 -0.000013957 26 6 -0.000006770 -0.000000299 -0.000009137 27 6 -0.000000712 -0.000004906 0.000020493 28 6 -0.000002763 0.000003022 -0.000016395 29 6 0.000005342 0.000003202 -0.000000035 30 6 -0.000002589 -0.000002627 0.000012600 31 6 0.000016677 0.000008066 -0.000013938 32 1 0.000000462 -0.000008929 -0.000000733 33 1 -0.000000550 0.000002263 0.000004059 34 1 -0.000001443 -0.000006196 0.000004447 35 1 -0.000001467 0.000000357 -0.000002124 36 1 -0.000003127 -0.000000799 -0.000005478 37 1 0.000003167 -0.000002315 -0.000006403 38 1 0.000007383 0.000002693 0.000001254 39 1 -0.000002337 0.000002446 -0.000001376 40 1 0.000005414 -0.000000951 0.000001264 41 1 0.000001716 0.000003548 0.000002684 42 1 -0.000002694 -0.000005638 0.000005667 43 1 0.000001845 -0.000002859 -0.000000916 44 1 -0.000002798 0.000004306 0.000006299 45 1 -0.000001418 -0.000004632 0.000002593 46 1 -0.000002140 0.000002822 -0.000004204 47 1 0.000000022 -0.000001134 -0.000001077 48 1 0.000000282 0.000002992 0.000001878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027063 RMS 0.000007911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016986 RMS 0.000004100 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -2.09D-08 DEPred=-2.04D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.14D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00028 0.00240 0.00274 0.00356 0.00504 Eigenvalues --- 0.00689 0.00980 0.01289 0.01422 0.01497 Eigenvalues --- 0.01775 0.01794 0.01839 0.02020 0.02060 Eigenvalues --- 0.02062 0.02126 0.02132 0.02158 0.02169 Eigenvalues --- 0.02172 0.02173 0.02187 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02270 0.02281 Eigenvalues --- 0.02464 0.02486 0.02507 0.02925 0.03840 Eigenvalues --- 0.04416 0.04888 0.04996 0.05191 0.05431 Eigenvalues --- 0.05595 0.05673 0.05687 0.05955 0.06160 Eigenvalues --- 0.06805 0.08132 0.08856 0.09346 0.12685 Eigenvalues --- 0.14747 0.15574 0.15973 0.16000 0.16000 Eigenvalues --- 0.16002 0.16003 0.16007 0.16009 0.16058 Eigenvalues --- 0.16074 0.16143 0.16218 0.16571 0.17142 Eigenvalues --- 0.17839 0.18878 0.20222 0.21915 0.22022 Eigenvalues --- 0.22558 0.22857 0.23439 0.23996 0.24104 Eigenvalues --- 0.24447 0.24581 0.24800 0.24939 0.25001 Eigenvalues --- 0.25086 0.25790 0.25886 0.26239 0.26398 Eigenvalues --- 0.27521 0.28025 0.29115 0.29486 0.31544 Eigenvalues --- 0.31853 0.32931 0.34109 0.34218 0.34447 Eigenvalues --- 0.34480 0.34523 0.34629 0.34830 0.35213 Eigenvalues --- 0.35399 0.35402 0.35478 0.35485 0.35547 Eigenvalues --- 0.35601 0.35655 0.35874 0.35928 0.36177 Eigenvalues --- 0.37621 0.41170 0.41675 0.41875 0.42504 Eigenvalues --- 0.42746 0.43349 0.44532 0.45532 0.46188 Eigenvalues --- 0.46399 0.46744 0.47368 0.47521 0.47568 Eigenvalues --- 0.48225 0.48570 0.49160 0.50361 0.52704 Eigenvalues --- 0.53028 0.53675 0.55557 0.57048 0.62091 Eigenvalues --- 0.64096 0.70255 1.28212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-9.45108618D-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. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35152 -0.35009 -0.00143 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00074934 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30692 0.00000 0.00003 0.00002 0.00005 3.30697 R2 3.23526 -0.00000 -0.00002 -0.00002 -0.00003 3.23522 R3 2.55516 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53414 0.00001 -0.00000 0.00002 0.00002 2.53416 R5 2.65687 -0.00000 -0.00001 -0.00000 -0.00001 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00001 1.84692 R7 2.55384 0.00001 -0.00001 0.00000 -0.00001 2.55383 R8 2.73974 0.00001 -0.00000 0.00002 0.00002 2.73976 R9 2.53612 -0.00002 0.00000 -0.00002 -0.00002 2.53610 R10 2.45480 -0.00001 -0.00000 -0.00001 -0.00001 2.45479 R11 2.60327 0.00001 0.00001 0.00001 0.00003 2.60329 R12 2.50144 -0.00001 -0.00000 -0.00001 -0.00001 2.50143 R13 2.50284 0.00001 0.00000 0.00002 0.00002 2.50286 R14 2.55781 0.00000 0.00001 0.00001 0.00002 2.55783 R15 2.19851 -0.00001 0.00000 -0.00000 -0.00000 2.19851 R16 2.95198 -0.00000 0.00001 -0.00002 -0.00001 2.95197 R17 2.92392 -0.00001 -0.00000 -0.00001 -0.00001 2.92391 R18 2.90093 -0.00001 -0.00001 -0.00002 -0.00004 2.90090 R19 2.89349 -0.00000 -0.00001 -0.00001 -0.00003 2.89347 R20 2.84576 -0.00000 -0.00001 -0.00001 -0.00002 2.84574 R21 2.06764 0.00000 -0.00000 0.00001 0.00001 2.06764 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00001 -0.00000 0.00001 0.00001 2.05945 R24 2.63803 -0.00001 -0.00001 -0.00002 -0.00003 2.63800 R25 2.64010 -0.00000 0.00001 0.00000 0.00001 2.64011 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06541 0.00000 -0.00000 0.00001 0.00001 2.06542 R28 2.06568 0.00000 0.00000 0.00001 0.00001 2.06569 R29 2.61786 0.00001 0.00000 0.00003 0.00003 2.61789 R30 2.63012 -0.00000 -0.00001 -0.00001 -0.00001 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59609 -0.00000 -0.00000 -0.00001 -0.00001 2.59608 R33 2.77847 -0.00001 -0.00000 -0.00003 -0.00003 2.77844 R34 2.62134 -0.00002 -0.00000 -0.00003 -0.00003 2.62131 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61969 0.00000 0.00001 0.00001 0.00002 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00001 -0.00001 2.04876 R38 2.04306 0.00000 -0.00000 0.00000 0.00000 2.04306 R39 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65276 -0.00001 0.00000 -0.00001 -0.00001 2.65275 R41 2.65172 -0.00001 -0.00000 -0.00002 -0.00003 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61718 0.00000 0.00001 0.00001 0.00002 2.61720 R44 2.05010 0.00000 -0.00000 0.00001 0.00001 2.05011 R45 2.61889 0.00001 0.00000 0.00001 0.00001 2.61890 R46 2.04853 0.00000 -0.00000 0.00001 0.00001 2.04854 R47 2.65181 -0.00001 -0.00000 -0.00002 -0.00002 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64953 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05011 -0.00000 -0.00000 -0.00001 -0.00001 2.05010 R51 2.69960 0.00001 -0.00000 0.00002 0.00002 2.69962 A1 1.56317 0.00000 -0.00001 -0.00000 -0.00001 1.56317 A2 1.86958 0.00001 0.00000 0.00004 0.00004 1.86962 A3 2.09796 -0.00000 0.00001 -0.00000 0.00001 2.09796 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27458 0.00000 -0.00001 0.00000 -0.00000 2.27458 A6 1.95685 0.00000 0.00000 0.00000 0.00001 1.95686 A7 1.79358 0.00001 -0.00000 0.00002 0.00002 1.79360 A8 1.79177 0.00001 -0.00001 0.00001 0.00000 1.79177 A9 1.87348 -0.00000 -0.00000 -0.00000 -0.00001 1.87348 A10 1.90486 -0.00000 -0.00000 0.00001 0.00001 1.90487 A11 1.93156 0.00000 0.00000 -0.00001 -0.00000 1.93156 A12 1.91902 0.00001 0.00001 0.00002 0.00002 1.91904 A13 1.90843 0.00000 -0.00000 0.00001 0.00001 1.90844 A14 1.92580 -0.00001 -0.00000 -0.00003 -0.00003 1.92577 A15 1.94259 -0.00000 0.00000 -0.00001 -0.00000 1.94259 A16 1.97254 0.00000 -0.00001 -0.00000 -0.00001 1.97253 A17 1.85441 0.00000 -0.00000 0.00003 0.00002 1.85444 A18 1.92010 0.00000 -0.00000 0.00002 0.00001 1.92011 A19 1.89882 -0.00000 -0.00000 -0.00003 -0.00003 1.89879 A20 1.87155 -0.00000 0.00002 -0.00001 0.00001 1.87156 A21 1.94719 -0.00000 -0.00002 0.00002 0.00000 1.94719 A22 1.89199 -0.00000 -0.00000 -0.00003 -0.00003 1.89196 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89604 0.00000 0.00000 0.00003 0.00004 1.89607 A25 1.94531 -0.00000 0.00001 -0.00001 -0.00000 1.94531 A26 1.90534 -0.00000 -0.00000 -0.00001 -0.00001 1.90533 A27 2.14814 0.00000 0.00001 0.00001 0.00001 2.14815 A28 2.10604 -0.00000 -0.00000 -0.00000 -0.00001 2.10603 A29 2.02900 0.00000 -0.00001 -0.00000 -0.00001 2.02899 A30 1.92640 0.00000 0.00002 0.00001 0.00003 1.92643 A31 1.93087 0.00000 0.00000 0.00001 0.00001 1.93088 A32 1.91965 0.00000 -0.00001 0.00001 0.00001 1.91966 A33 1.89936 -0.00000 -0.00000 -0.00001 -0.00001 1.89935 A34 1.89622 -0.00000 -0.00001 -0.00002 -0.00003 1.89619 A35 1.89057 -0.00000 -0.00000 -0.00001 -0.00001 1.89056 A36 1.98167 -0.00000 -0.00000 -0.00001 -0.00001 1.98166 A37 2.10800 -0.00000 0.00000 -0.00002 -0.00001 2.10799 A38 2.19314 0.00001 -0.00000 0.00002 0.00002 2.19316 A39 2.08304 0.00000 -0.00001 0.00000 -0.00000 2.08304 A40 2.04181 -0.00000 -0.00000 -0.00001 -0.00001 2.04180 A41 2.15834 0.00000 0.00001 0.00001 0.00001 2.15835 A42 2.13459 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05659 0.00000 0.00001 0.00002 0.00003 2.05662 A44 2.09198 -0.00000 -0.00001 -0.00002 -0.00003 2.09195 A45 1.99994 -0.00000 -0.00001 -0.00001 -0.00001 1.99993 A46 2.07763 0.00000 0.00001 0.00001 0.00001 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 0.00000 2.20561 A48 2.04873 -0.00000 -0.00000 -0.00001 -0.00001 2.04872 A49 2.11046 -0.00000 0.00000 -0.00003 -0.00003 2.11043 A50 2.12400 0.00001 0.00000 0.00004 0.00004 2.12403 A51 2.06648 0.00000 0.00000 0.00000 0.00001 2.06649 A52 2.12112 -0.00000 -0.00000 -0.00001 -0.00001 2.12111 A53 2.09558 0.00000 -0.00000 0.00001 0.00001 2.09558 A54 1.92713 -0.00001 0.00001 -0.00001 -0.00000 1.92712 A55 2.14405 0.00000 -0.00002 0.00000 -0.00001 2.14404 A56 2.21199 0.00000 0.00001 0.00000 0.00002 2.21200 A57 1.92311 0.00000 0.00002 0.00001 0.00003 1.92313 A58 2.10534 0.00000 -0.00002 -0.00000 -0.00003 2.10531 A59 2.25473 -0.00000 0.00001 -0.00000 0.00000 2.25474 A60 2.06900 0.00000 0.00001 0.00001 0.00002 2.06902 A61 2.08496 -0.00000 -0.00000 -0.00001 -0.00002 2.08495 A62 2.12922 0.00000 -0.00000 0.00000 -0.00000 2.12922 A63 2.12550 -0.00000 0.00001 -0.00001 -0.00000 2.12550 A64 2.08602 0.00000 0.00000 0.00002 0.00003 2.08604 A65 2.07167 -0.00000 -0.00001 -0.00001 -0.00002 2.07165 A66 2.00201 -0.00001 0.00001 -0.00002 -0.00002 2.00199 A67 2.12289 0.00001 0.00000 0.00003 0.00003 2.12292 A68 2.15828 0.00000 -0.00001 -0.00001 -0.00001 2.15827 A69 2.11000 0.00000 0.00000 0.00001 0.00001 2.11001 A70 2.10214 -0.00000 0.00001 -0.00001 -0.00000 2.10214 A71 2.07104 0.00000 -0.00001 0.00000 -0.00001 2.07103 A72 2.11085 0.00000 0.00001 0.00001 0.00002 2.11087 A73 2.07388 0.00000 0.00000 0.00001 0.00001 2.07389 A74 2.09845 -0.00000 -0.00001 -0.00002 -0.00003 2.09843 A75 2.09139 0.00000 -0.00000 0.00001 0.00001 2.09140 A76 2.09849 -0.00000 -0.00000 -0.00001 -0.00001 2.09848 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09054 0.00000 -0.00000 0.00000 0.00000 2.09054 A79 2.09965 -0.00000 0.00000 -0.00000 0.00000 2.09966 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09193 -0.00001 0.00000 -0.00002 -0.00002 2.09191 A82 2.09498 0.00001 -0.00000 0.00001 0.00001 2.09499 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14156 -0.00000 -0.00000 -0.00004 -0.00004 3.14152 A85 3.14154 -0.00000 0.00001 -0.00001 0.00000 3.14154 D1 0.00705 0.00000 0.00001 0.00003 0.00004 0.00708 D2 3.12084 0.00000 0.00004 0.00002 0.00005 3.12089 D3 -0.00373 -0.00000 0.00001 -0.00003 -0.00003 -0.00376 D4 3.13999 -0.00000 0.00008 -0.00002 0.00005 3.14004 D5 -2.80479 0.00000 -0.00002 0.00018 0.00017 -2.80463 D6 -0.72559 0.00001 -0.00001 0.00021 0.00020 -0.72540 D7 1.39697 0.00000 -0.00001 0.00018 0.00016 1.39713 D8 3.11369 0.00000 0.00003 0.00003 0.00005 3.11374 D9 -0.00121 0.00000 0.00001 -0.00003 -0.00002 -0.00123 D10 -0.98138 -0.00000 0.00002 -0.00009 -0.00007 -0.98145 D11 1.10564 0.00000 0.00001 -0.00005 -0.00004 1.10561 D12 -3.11963 0.00000 0.00001 -0.00008 -0.00007 -3.11969 D13 2.12719 -0.00000 0.00004 -0.00002 0.00002 2.12721 D14 -2.06897 0.00000 0.00004 0.00002 0.00005 -2.06891 D15 -0.01105 0.00000 0.00003 -0.00001 0.00002 -0.01103 D16 -0.00378 -0.00000 -0.00002 0.00005 0.00003 -0.00375 D17 -3.13847 -0.00000 -0.00002 -0.00001 -0.00003 -3.13850 D18 -3.11511 -0.00000 -0.00004 -0.00002 -0.00005 -3.11516 D19 0.03339 -0.00000 -0.00004 -0.00007 -0.00011 0.03328 D20 -0.00825 -0.00000 -0.00002 -0.00002 -0.00004 -0.00829 D21 -3.12044 0.00000 -0.00005 -0.00000 -0.00005 -3.12049 D22 0.00537 0.00000 0.00002 -0.00001 0.00001 0.00539 D23 -3.13675 -0.00000 -0.00004 -0.00003 -0.00007 -3.13682 D24 0.00590 0.00000 0.00000 -0.00000 0.00000 0.00590 D25 -3.14032 -0.00000 -0.00001 0.00001 0.00000 -3.14032 D26 0.00685 0.00000 0.00002 -0.00004 -0.00003 0.00683 D27 3.14120 0.00000 0.00002 0.00002 0.00004 3.14124 D28 -0.00810 -0.00000 -0.00001 0.00003 0.00001 -0.00808 D29 3.13823 -0.00000 -0.00000 0.00001 0.00001 3.13824 D30 -0.92383 -0.00000 -0.00011 0.00002 -0.00009 -0.92392 D31 1.24713 0.00000 -0.00012 0.00003 -0.00008 1.24705 D32 -2.98828 0.00000 -0.00010 0.00004 -0.00006 -2.98835 D33 -2.99391 -0.00000 -0.00010 -0.00001 -0.00011 -2.99402 D34 -0.82295 -0.00000 -0.00011 0.00001 -0.00011 -0.82306 D35 1.22482 -0.00000 -0.00010 0.00001 -0.00008 1.22474 D36 1.17237 -0.00000 -0.00011 0.00002 -0.00009 1.17228 D37 -2.93985 0.00000 -0.00012 0.00003 -0.00009 -2.93994 D38 -0.89208 0.00000 -0.00010 0.00004 -0.00006 -0.89215 D39 1.15774 -0.00000 0.00002 -0.00009 -0.00008 1.15767 D40 -0.92689 -0.00000 0.00003 -0.00009 -0.00007 -0.92695 D41 -3.02690 -0.00000 0.00002 -0.00009 -0.00007 -3.02698 D42 -3.07477 -0.00000 0.00001 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-0.00001 -0.00001 -3.13993 D97 3.14088 -0.00000 0.00001 -0.00001 -0.00001 3.14087 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00213 -0.00000 -0.00000 -0.00001 -0.00001 -0.00214 D100 3.13790 0.00000 -0.00000 0.00000 -0.00000 3.13790 D101 -3.14067 -0.00000 -0.00006 -0.00000 -0.00006 -3.14073 D102 0.00271 0.00000 -0.00012 0.00001 -0.00011 0.00260 D103 0.00054 -0.00000 -0.00005 0.00000 -0.00004 0.00050 D104 -3.13926 0.00000 -0.00011 0.00002 -0.00009 -3.13935 D105 3.14095 0.00000 0.00005 0.00001 0.00006 3.14101 D106 0.00042 0.00000 0.00004 0.00001 0.00005 0.00047 D107 -0.00028 0.00000 0.00004 0.00000 0.00004 -0.00024 D108 -3.14080 0.00000 0.00002 0.00000 0.00003 -3.14077 D109 -0.00044 -0.00000 0.00002 -0.00001 0.00001 -0.00042 D110 -3.14115 0.00000 -0.00001 0.00000 -0.00001 -3.14115 D111 3.13939 -0.00000 0.00008 -0.00002 0.00006 3.13946 D112 -0.00132 -0.00000 0.00006 -0.00001 0.00005 -0.00127 D113 -0.00009 -0.00000 -0.00001 -0.00000 -0.00001 -0.00010 D114 -3.14125 -0.00000 -0.00002 -0.00000 -0.00002 -3.14127 D115 3.14042 -0.00000 0.00001 -0.00000 0.00001 3.14042 D116 -0.00074 -0.00000 -0.00001 -0.00000 -0.00001 -0.00075 D117 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D118 -3.14141 0.00000 0.00000 0.00002 0.00002 -3.14139 D119 3.14078 0.00000 0.00004 -0.00000 0.00004 3.14081 D120 -0.00070 0.00000 0.00003 0.00001 0.00004 -0.00066 D121 0.00020 -0.00000 -0.00002 -0.00000 -0.00002 0.00018 D122 -3.14151 -0.00000 -0.00001 -0.00001 -0.00002 -3.14153 D123 3.14136 -0.00000 -0.00001 -0.00000 -0.00001 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00001 -0.00001 -0.00036 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004742 0.000006 NO RMS Displacement 0.000749 0.000004 NO Predicted change in Energy=-8.676384D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751438 -1.715375 2.562935 2 9 0 -3.569170 -1.141465 1.732414 3 9 0 -7.010433 -1.111921 -1.437585 4 8 0 -0.873382 0.289357 -1.258878 5 7 0 -2.129931 2.040781 0.729933 6 7 0 1.550065 -1.017981 0.230215 7 7 0 -1.822605 2.742829 -0.383189 8 7 0 -3.484001 3.761669 0.749805 9 7 0 8.659986 0.931767 -1.670379 10 6 0 -1.561128 -0.210130 -0.138961 11 6 0 -0.886866 -1.562616 0.256451 12 6 0 -1.437545 0.801650 1.025109 13 6 0 -3.038121 -0.457706 -0.476149 14 6 0 -0.805496 -2.514367 -0.940206 15 6 0 0.478263 -1.383783 0.866517 16 6 0 -3.968969 -0.906819 0.462228 17 6 0 -3.519267 -0.243252 -1.770117 18 6 0 2.652002 -0.969004 1.055517 19 6 0 -5.304214 -1.134064 0.171336 20 6 0 -4.850966 -0.457258 -2.113445 21 6 0 -3.121361 2.659974 1.389290 22 6 0 2.404137 -1.316791 2.361234 23 6 0 -5.722471 -0.899637 -1.130298 24 6 0 3.948594 -0.565611 0.491721 25 6 0 -2.664912 3.762449 -0.327773 26 6 0 5.114113 -0.525023 1.273064 27 6 0 4.032804 -0.209448 -0.862927 28 6 0 6.325891 -0.141198 0.723161 29 6 0 5.239628 0.176019 -1.424713 30 6 0 6.396162 0.212605 -0.632952 31 6 0 7.643859 0.608954 -1.204778 32 1 0 -1.527370 -2.011979 1.021299 33 1 0 -0.379459 1.026476 1.181625 34 1 0 -1.858599 0.401736 1.947325 35 1 0 -0.152130 -2.101498 -1.710185 36 1 0 -1.796990 -2.678489 -1.369851 37 1 0 -0.404389 -3.480396 -0.622718 38 1 0 -1.071869 1.244635 -1.315929 39 1 0 -2.815452 0.094327 -2.522415 40 1 0 -5.989203 -1.481250 0.935599 41 1 0 -5.210841 -0.287291 -3.121906 42 1 0 -3.534737 2.283584 2.314666 43 1 0 3.087265 -1.361803 3.197293 44 1 0 -2.679199 4.528530 -1.091011 45 1 0 5.081836 -0.796564 2.322905 46 1 0 3.133877 -0.239305 -1.468057 47 1 0 7.219991 -0.114053 1.336740 48 1 0 5.292761 0.449552 -2.473183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436980 0.000000 3 F 8.752997 4.678895 0.000000 4 O 4.611425 4.273446 6.297532 0.000000 5 N 5.076504 3.633602 6.201368 2.932878 0.000000 6 N 2.562371 5.336516 8.721955 3.130435 4.811248 7 N 5.931351 4.755418 6.548618 2.772613 1.351430 8 N 7.157122 5.001349 6.400959 4.786135 2.189830 9 N 9.352724 12.861941 15.804837 9.563845 11.109173 10 C 3.861861 2.898562 5.674027 1.405949 2.478934 11 C 2.833239 3.090402 6.369534 2.392949 3.841076 12 C 3.673142 2.969815 6.386212 2.407763 1.449818 13 C 5.017821 2.372191 4.139036 2.420095 2.919226 14 C 3.915920 4.082358 6.380869 2.822592 5.029201 15 C 1.749975 4.146108 7.839858 3.023846 4.306852 16 C 5.229625 1.352135 3.591916 3.738408 3.484547 17 C 6.259506 3.616214 3.612950 2.746952 3.660234 18 C 2.538016 6.260265 9.979912 4.400935 5.659656 19 C 6.536711 2.333966 2.345272 4.868666 4.524129 20 C 7.405290 4.111176 2.355561 4.136290 4.661441 21 C 5.959841 3.843073 6.110917 4.205477 1.342045 22 C 1.712007 6.008872 10.154168 5.140725 5.873007 23 C 7.497792 3.590307 1.341021 4.994387 5.001285 24 C 3.979157 7.641184 11.140958 5.200674 6.618043 25 C 7.073485 5.395408 6.623799 4.017325 2.090236 26 C 4.702514 8.717247 12.437712 6.551644 7.704188 27 C 4.977118 8.086683 11.094943 4.947347 6.751299 28 C 6.077608 9.996566 13.545060 7.479531 8.732812 29 C 6.294645 9.449769 12.317587 6.116309 7.901281 30 C 6.767105 10.331325 13.495873 7.296845 8.825755 31 C 8.191681 11.722759 14.756825 8.523407 10.065794 32 H 2.767234 2.330756 6.076199 3.305004 4.107656 33 H 3.271803 3.895843 7.443307 2.596798 2.072919 34 H 3.416640 2.313808 6.347454 3.356042 2.059643 35 H 4.384641 4.944624 6.934688 2.537729 5.198495 36 H 4.784232 3.889359 5.444145 3.110221 5.176046 37 H 3.820945 4.586183 7.064949 3.851712 5.940585 38 H 5.208810 4.606776 6.390204 0.977348 2.436985 39 H 6.469816 4.494312 4.497750 2.325124 3.851804 40 H 6.938248 2.570395 2.609850 5.841438 5.228860 41 H 8.360958 5.195106 2.599132 4.755728 5.454227 42 H 5.867249 3.474358 6.139162 4.881595 2.131621 43 H 2.446122 6.819277 11.113417 6.186316 6.699595 44 H 8.006681 6.396298 7.119999 4.610829 3.131522 45 H 4.433303 8.677992 12.667427 7.033706 7.911869 46 H 4.909551 7.482495 10.181817 4.047389 6.143096 47 H 6.775689 10.845189 14.532639 8.508975 9.614186 48 H 7.118498 9.937414 12.445049 6.286614 8.239437 6 7 8 9 10 6 N 0.000000 7 N 5.088699 0.000000 8 N 6.961095 2.254317 0.000000 9 N 7.613459 10.715480 12.702049 0.000000 10 C 3.235496 2.974556 4.501392 10.398093 0.000000 11 C 2.497187 4.452146 5.944452 10.053705 1.562113 12 C 3.587300 2.428940 3.609084 10.451924 1.547266 13 C 4.675928 3.424842 4.416435 11.840714 1.535089 14 C 3.026172 5.383575 7.029875 10.099719 2.553915 15 C 1.299019 4.887196 6.495293 8.873455 2.558821 16 C 5.525026 4.317584 4.702411 12.939046 2.577693 17 C 5.504512 3.703905 4.731875 12.236209 2.548740 18 C 1.377603 5.989131 7.753919 6.865807 4.444450 19 C 6.855515 5.240172 5.255093 14.235816 3.867898 20 C 6.839616 4.733425 5.278839 13.589390 3.844827 21 C 6.057477 2.198935 1.324454 12.294243 3.606575 22 C 2.315161 6.471300 7.940883 7.774674 4.816534 23 C 7.399647 5.388383 5.502118 14.508645 4.333006 24 C 2.454784 6.709544 8.604383 5.395742 5.557082 25 C 6.397647 1.323698 1.353544 11.750262 4.127392 26 C 3.746062 7.844749 9.621699 4.833147 6.830213 27 C 2.830667 6.575097 8.652920 4.833753 5.640585 28 C 4.880600 8.714333 10.557796 3.511166 7.934297 29 C 4.216313 7.586068 9.679210 3.511461 6.931994 30 C 5.073860 8.603054 10.588932 2.591978 7.983808 31 C 6.468420 9.738705 11.729845 1.163403 9.302615 32 H 3.329332 4.966684 6.102222 10.940429 2.143362 33 H 2.967836 2.734443 4.160039 9.479159 2.160899 34 H 4.072229 3.303529 3.919838 11.135948 2.194415 35 H 2.799397 5.293289 7.178415 9.319638 2.833953 36 H 4.064514 5.510431 6.986743 11.066734 2.768306 37 H 3.257433 6.387272 7.988450 10.135466 3.502386 38 H 3.792694 1.917862 4.052295 9.743332 1.934159 39 H 5.279388 3.546350 4.960220 11.537459 2.710512 40 H 7.586352 6.078041 5.813669 15.073570 4.730568 41 H 7.581587 5.306820 5.862269 13.999745 4.714268 42 H 6.410965 3.228114 2.153160 12.900359 4.016719 43 H 3.359278 7.333122 8.684566 7.746606 5.836480 44 H 7.099021 2.103210 2.150439 11.910058 4.960986 45 H 4.111178 8.217150 9.829837 5.633524 7.108703 46 H 2.449270 5.885301 8.045061 5.652453 4.879592 47 H 5.847183 9.637867 11.399173 3.494294 8.904773 48 H 4.844563 7.762450 9.919139 3.495029 7.270458 11 12 13 14 15 11 C 0.000000 12 C 2.546338 0.000000 13 C 2.526940 2.530138 0.000000 14 C 1.531156 3.906138 3.070801 0.000000 15 C 1.505901 2.910600 3.876252 2.488072 0.000000 16 C 3.157811 3.105448 1.395970 3.815572 4.490971 17 C 3.574526 3.638500 1.397085 3.634731 4.922692 18 C 3.676203 4.456516 5.914806 4.280812 2.221014 19 C 4.438904 4.407613 2.451913 4.835207 5.829467 20 C 4.748928 4.804875 2.442774 4.687645 6.175703 21 C 4.909843 2.534016 3.634106 6.128915 5.438986 22 C 3.914236 4.586016 6.197334 4.757671 2.438782 23 C 5.074021 5.089278 2.798025 5.178816 6.532286 24 C 4.942776 5.582508 7.054261 5.333801 3.585118 25 C 5.644384 3.478944 4.239222 6.575022 6.147323 26 C 6.174289 6.689227 8.338057 6.625543 4.732214 27 C 5.223717 5.874667 7.085845 5.359828 4.123687 28 C 7.366281 7.826306 9.445805 7.697752 5.979909 29 C 6.586584 7.139865 8.355986 6.634489 5.509384 30 C 7.548837 8.028891 9.459365 7.706792 6.310181 31 C 8.923238 9.353150 10.759803 9.012032 7.720559 32 H 1.094150 2.815065 2.634480 2.149650 2.107404 33 H 2.795855 1.092972 3.466914 4.149848 2.577660 34 H 2.768031 1.089816 2.828982 4.236805 3.133233 35 H 2.167461 4.190751 3.543140 1.090970 2.748072 36 H 2.172178 4.239859 2.696477 1.092974 3.443019 37 H 2.164163 4.703048 4.011818 1.093114 2.718948 38 H 3.222928 2.410480 2.733010 3.787112 3.751608 39 H 3.766564 3.870900 2.131086 3.653573 4.951589 40 H 5.147981 5.092861 3.427763 5.608636 6.468570 41 H 5.633517 5.711506 3.427796 5.396920 7.033898 42 H 5.103011 2.873552 3.943342 6.408064 5.625913 43 H 4.947989 5.465603 7.199439 5.796627 3.498556 44 H 6.490776 4.461984 5.036807 7.289438 6.982616 45 H 6.362583 6.836731 8.595535 6.946899 4.864029 46 H 4.570716 5.310118 6.255009 4.579649 3.716497 47 H 8.305810 8.711404 10.422741 8.680693 6.876352 48 H 7.048936 7.593354 8.614804 6.951515 6.139552 16 17 18 19 20 16 C 0.000000 17 C 2.371902 0.000000 18 C 6.647790 6.826089 0.000000 19 C 1.385330 2.783671 8.006897 0.000000 20 C 2.759368 1.391796 8.160805 2.425639 0.000000 21 C 3.781521 4.309166 6.827343 4.543456 4.997782 22 C 6.662641 7.301183 1.373787 8.015468 8.567268 23 C 2.368746 2.386277 8.655310 1.387136 1.386289 24 C 7.924966 7.809531 1.470286 9.275788 9.177738 25 C 4.911896 4.342340 7.250497 5.584878 5.076750 26 C 9.127190 9.158362 2.511261 10.494107 10.525010 27 C 8.140683 7.606439 2.482733 9.439519 8.974774 28 C 10.326586 10.156475 3.780632 11.685445 11.535526 29 C 9.462100 8.775724 3.762768 10.744129 10.133878 30 C 10.482769 9.990830 4.273857 11.805049 11.363911 31 C 11.829380 11.209873 5.702413 13.137138 12.573112 32 H 2.737762 3.858504 4.307682 3.969600 4.825978 33 H 4.140017 4.492592 3.631474 5.471913 5.749202 34 H 2.893352 4.122281 4.797893 4.169542 5.116833 35 H 4.551362 3.846334 4.098147 5.569562 4.994518 36 H 3.348555 3.009457 5.347736 4.130512 3.848840 37 H 4.528425 4.636604 4.297102 5.490363 5.579756 38 H 4.022908 2.899975 4.938742 5.077688 4.220670 39 H 3.352758 1.084097 6.620071 3.867710 2.148213 40 H 2.152997 3.867056 8.657206 1.083441 3.411862 41 H 3.843446 2.165801 8.929720 3.401645 1.084156 42 H 3.714667 4.803186 7.102150 4.405137 5.371484 43 H 7.581426 8.341018 2.220574 8.923296 9.593625 44 H 5.798196 4.892525 7.953124 6.367825 5.533537 45 H 9.240744 9.541381 2.745924 10.611936 10.883790 46 H 7.390669 6.659998 2.670784 8.642313 8.013847 47 H 11.251047 11.180381 4.655808 12.619600 12.559044 48 H 9.809995 8.867137 4.630079 11.036177 10.190531 21 22 23 24 25 21 C 0.000000 22 C 6.876807 0.000000 23 C 5.077886 8.854748 0.000000 24 C 7.822678 2.538641 9.811830 0.000000 25 C 2.090957 7.663204 5.632739 7.946201 0.000000 26 C 8.830671 3.025719 11.106216 1.403774 9.025426 27 C 8.030451 3.778092 9.783314 1.403215 7.805238 28 C 9.876278 4.409700 12.213662 2.425950 9.857862 29 C 9.164867 4.960028 11.018681 2.426829 8.749143 30 C 10.033061 5.219239 12.179724 2.803765 9.736404 31 C 11.261698 6.624170 13.451400 4.232339 10.815933 32 H 4.950088 4.211349 4.844124 5.688463 6.038047 33 H 3.198354 3.825021 6.132101 4.662912 3.871320 34 H 2.646812 4.614713 5.108310 6.064489 4.137705 35 H 6.410515 4.871008 5.727952 4.901354 6.527710 36 H 6.153537 5.781409 4.316376 6.398549 6.582165 37 H 7.009584 4.633894 5.932954 5.355969 7.593138 38 H 3.677202 5.671424 5.124496 5.634681 3.139048 39 H 4.688024 7.285973 3.372938 7.434571 4.277176 40 H 5.057677 8.515142 2.162717 9.989756 6.335882 41 H 5.779550 9.439946 2.145516 9.850431 5.539795 42 H 1.081143 6.945149 5.175601 8.212264 3.150575 43 H 7.615156 1.080594 9.826143 2.948886 8.471811 44 H 3.136702 8.480925 6.223186 8.507817 1.081488 45 H 8.950516 2.728035 11.343204 2.165828 9.371382 46 H 7.463126 4.044375 8.887351 2.147316 7.137242 47 H 10.707080 5.068394 13.198891 3.408813 10.747519 48 H 9.518514 5.902178 11.178505 3.409984 8.882714 26 27 28 29 30 26 C 0.000000 27 C 2.414804 0.000000 28 C 1.384962 2.789011 0.000000 29 C 2.790200 1.385862 2.427746 0.000000 30 C 2.412601 2.411738 1.403266 1.402068 0.000000 31 C 3.718229 3.718382 2.452900 2.452780 1.428575 32 H 6.810560 6.141250 8.078515 7.520809 8.394503 33 H 5.709190 5.017546 6.821684 6.252233 7.061453 34 H 7.066274 6.555890 8.293324 7.861705 8.650703 35 H 6.254467 4.670264 7.192266 5.860002 7.028202 36 H 7.706215 6.351348 8.763545 7.593761 8.719471 37 H 6.540801 5.517742 7.632712 6.772554 7.738595 38 H 6.935485 5.327030 7.797773 6.402247 7.569876 39 H 8.812903 7.052999 9.703267 8.129941 9.404142 40 H 11.149524 10.261228 12.389608 11.593285 12.598680 41 H 11.223946 9.515987 12.161499 10.597519 11.881384 42 H 9.152913 8.577877 10.278348 9.768023 10.564097 43 H 2.917356 4.325199 4.254398 5.325457 5.300786 44 H 9.584517 8.218968 10.304815 9.042319 10.059781 45 H 1.084869 3.405099 2.129872 3.874977 3.388652 46 H 3.393629 1.084041 3.872985 2.146756 3.397665 47 H 2.146549 3.873732 1.084727 3.410513 2.159881 48 H 3.875059 2.148185 3.410712 1.084866 2.158724 31 32 33 34 35 31 C 0.000000 32 H 9.794700 0.000000 33 H 8.381103 3.252017 0.000000 34 H 10.013761 2.606388 1.778890 0.000000 35 H 8.269185 3.059461 4.265966 4.749273 0.000000 36 H 9.998207 2.496904 4.716587 4.527167 1.776038 37 H 9.046318 2.473889 4.854706 4.877581 1.774142 38 H 8.739585 4.034309 2.600923 3.460961 3.492558 39 H 10.554535 4.318980 4.530219 4.581337 3.546075 40 H 13.957455 4.494104 6.149670 4.650926 6.438657 41 H 13.027737 5.805915 6.602167 6.116322 5.556515 42 H 11.838576 4.914690 3.580486 2.546710 6.846196 43 H 6.635108 5.143203 4.667437 5.397598 5.926564 44 H 11.042714 6.968990 4.766347 5.189923 7.122270 45 H 4.580828 6.844927 5.869561 7.053129 6.735211 46 H 4.596607 5.573732 4.578924 6.082810 3.784736 47 H 2.676139 8.956448 7.686125 9.113707 8.220818 48 H 2.676177 8.048896 6.772336 8.407444 6.061093 36 37 38 39 40 36 H 0.000000 37 H 1.772174 0.000000 38 H 3.989939 4.822032 0.000000 39 H 3.170832 4.711764 2.412240 0.000000 40 H 4.931849 6.133114 6.056402 4.951060 0.000000 41 H 4.521272 6.288389 4.768589 2.498581 4.300550 42 H 6.420093 7.186847 4.508476 5.357945 4.701085 43 H 6.815307 5.592188 6.667915 8.347302 9.354774 44 H 7.266166 8.338882 3.663068 4.661507 7.154071 45 H 8.030961 6.780731 7.434762 9.307952 11.178610 46 H 5.502064 4.872227 4.462456 6.051239 9.515806 47 H 9.757454 8.561712 8.811222 10.753912 13.285818 48 H 7.827295 7.164233 6.517661 8.116140 11.942801 41 42 43 44 45 41 H 0.000000 42 H 6.242999 0.000000 43 H 10.485486 7.610439 0.000000 44 H 5.807399 4.167777 9.291807 0.000000 45 H 11.655236 9.150558 2.249970 10.012248 0.000000 46 H 8.507163 8.071206 4.798715 7.527700 4.298427 47 H 13.207389 11.062060 4.700847 11.200068 2.451540 48 H 10.549380 10.208422 6.348190 9.060938 4.959814 46 47 48 46 H 0.000000 47 H 4.957712 0.000000 48 H 2.479029 4.306667 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741116 0.0623102 0.0595003 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3514629014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000003 -0.000038 -0.000013 Rot= 1.000000 0.000002 -0.000002 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3043 1946. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935469 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003368 -0.000000934 -0.000006164 2 9 -0.000000738 -0.000001960 0.000001115 3 9 -0.000006316 0.000001176 -0.000002160 4 8 -0.000003684 0.000002670 0.000000094 5 7 -0.000010120 0.000006166 0.000011722 6 7 -0.000003915 -0.000002479 0.000006894 7 7 -0.000002418 0.000002880 0.000000158 8 7 0.000012463 -0.000005856 0.000003401 9 7 -0.000008960 -0.000000467 0.000004187 10 6 0.000003269 -0.000005784 0.000005456 11 6 0.000001843 0.000003831 -0.000002751 12 6 0.000002725 -0.000001844 -0.000006898 13 6 -0.000003818 0.000000776 -0.000005226 14 6 -0.000001646 0.000000864 -0.000003176 15 6 0.000003471 -0.000001189 -0.000004357 16 6 0.000006364 -0.000001292 0.000002501 17 6 0.000000405 0.000004290 0.000001411 18 6 0.000001916 0.000002001 -0.000001304 19 6 -0.000010560 0.000000146 -0.000008988 20 6 -0.000003329 0.000001112 0.000000259 21 6 0.000001219 -0.000010241 0.000005685 22 6 0.000002450 -0.000005333 -0.000000051 23 6 0.000011319 0.000001041 0.000006548 24 6 0.000000749 -0.000001867 -0.000002353 25 6 -0.000001182 0.000003917 -0.000001186 26 6 0.000003044 0.000001304 -0.000005674 27 6 -0.000000854 0.000000400 0.000002045 28 6 -0.000007671 -0.000001661 -0.000003852 29 6 0.000001164 0.000000881 0.000004610 30 6 -0.000001036 0.000000240 0.000001316 31 6 0.000012234 0.000006431 -0.000007477 32 1 0.000002782 -0.000004929 -0.000000673 33 1 0.000000048 0.000000892 0.000002735 34 1 -0.000001542 -0.000004607 0.000002167 35 1 -0.000000997 0.000002075 -0.000001217 36 1 -0.000001161 0.000000905 -0.000003827 37 1 0.000000666 -0.000000238 -0.000005402 38 1 0.000003441 0.000004468 0.000001924 39 1 0.000000302 0.000002795 0.000001345 40 1 0.000002675 -0.000001636 0.000000807 41 1 -0.000000153 0.000003596 0.000001125 42 1 -0.000002423 -0.000002818 0.000005114 43 1 0.000002841 -0.000002888 -0.000002791 44 1 -0.000001131 0.000002394 0.000005762 45 1 -0.000000996 -0.000004093 0.000000778 46 1 -0.000000302 0.000002396 -0.000002125 47 1 0.000001329 -0.000001117 -0.000000236 48 1 -0.000000400 0.000003584 -0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012463 RMS 0.000004105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010066 RMS 0.000002141 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.15D-08 DEPred=-8.68D-09 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.02D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00027 0.00232 0.00296 0.00349 0.00508 Eigenvalues --- 0.00650 0.00988 0.01289 0.01386 0.01495 Eigenvalues --- 0.01764 0.01793 0.01813 0.02040 0.02061 Eigenvalues --- 0.02069 0.02127 0.02132 0.02157 0.02166 Eigenvalues --- 0.02171 0.02173 0.02187 0.02203 0.02208 Eigenvalues --- 0.02228 0.02236 0.02261 0.02269 0.02279 Eigenvalues --- 0.02467 0.02486 0.02509 0.02926 0.03835 Eigenvalues --- 0.04455 0.04908 0.05051 0.05241 0.05446 Eigenvalues --- 0.05605 0.05674 0.05684 0.05911 0.06170 Eigenvalues --- 0.06761 0.08147 0.08858 0.09334 0.12565 Eigenvalues --- 0.14739 0.15597 0.15971 0.16000 0.16003 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16040 Eigenvalues --- 0.16076 0.16192 0.16256 0.16719 0.17101 Eigenvalues --- 0.17830 0.18851 0.20102 0.21992 0.22177 Eigenvalues --- 0.22600 0.23068 0.23359 0.23985 0.24155 Eigenvalues --- 0.24235 0.24494 0.24805 0.24936 0.24998 Eigenvalues --- 0.25099 0.25635 0.25853 0.26223 0.26473 Eigenvalues --- 0.27634 0.28079 0.29186 0.29589 0.31654 Eigenvalues --- 0.31836 0.33292 0.34145 0.34334 0.34451 Eigenvalues --- 0.34467 0.34532 0.34774 0.34854 0.35189 Eigenvalues --- 0.35398 0.35401 0.35471 0.35488 0.35524 Eigenvalues --- 0.35603 0.35748 0.35878 0.36100 0.36389 Eigenvalues --- 0.37535 0.41205 0.41389 0.41787 0.42489 Eigenvalues --- 0.42820 0.43495 0.44702 0.45687 0.46342 Eigenvalues --- 0.46514 0.46752 0.47201 0.47522 0.47530 Eigenvalues --- 0.47992 0.48281 0.49184 0.50292 0.52765 Eigenvalues --- 0.52972 0.54806 0.55492 0.56897 0.61903 Eigenvalues --- 0.64549 0.66009 1.28020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.95664231D-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: 1.37857 -0.37857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00023741 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00002 -0.00001 0.00001 3.30698 R2 3.23522 0.00000 -0.00001 0.00001 -0.00000 3.23522 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53416 0.00001 0.00001 0.00001 0.00002 2.53418 R5 2.65686 0.00000 -0.00000 0.00001 0.00000 2.65686 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84692 R7 2.55383 0.00001 -0.00000 0.00001 0.00000 2.55384 R8 2.73976 0.00000 0.00001 0.00001 0.00001 2.73977 R9 2.53610 -0.00001 -0.00001 -0.00001 -0.00001 2.53608 R10 2.45479 -0.00001 -0.00001 -0.00000 -0.00001 2.45478 R11 2.60329 -0.00000 0.00001 -0.00000 0.00001 2.60330 R12 2.50143 -0.00000 -0.00000 -0.00000 -0.00001 2.50142 R13 2.50286 0.00000 0.00001 -0.00000 0.00001 2.50286 R14 2.55783 -0.00000 0.00001 -0.00001 0.00000 2.55783 R15 2.19851 -0.00001 -0.00000 -0.00000 -0.00000 2.19851 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95196 R17 2.92391 -0.00000 -0.00000 -0.00001 -0.00001 2.92390 R18 2.90090 0.00000 -0.00001 0.00001 -0.00000 2.90090 R19 2.89347 0.00000 -0.00001 0.00001 -0.00000 2.89346 R20 2.84574 0.00000 -0.00001 0.00000 -0.00000 2.84574 R21 2.06764 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05945 0.00000 0.00000 0.00000 0.00001 2.05946 R24 2.63800 0.00000 -0.00001 0.00000 -0.00001 2.63799 R25 2.64011 -0.00000 0.00000 -0.00000 0.00000 2.64011 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06543 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61789 0.00000 0.00001 0.00000 0.00002 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00001 0.00000 -0.00001 2.77843 R34 2.62131 -0.00001 -0.00001 -0.00000 -0.00002 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61971 -0.00000 0.00001 -0.00000 0.00000 2.61971 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04306 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00001 0.00000 -0.00001 2.65168 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61720 -0.00000 0.00001 -0.00001 -0.00000 2.61720 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00001 0.00000 -0.00001 2.65178 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69962 0.00000 0.00001 0.00000 0.00001 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86962 0.00000 0.00002 0.00001 0.00002 1.86965 A3 2.09796 -0.00000 0.00000 -0.00001 -0.00001 2.09795 A4 1.91027 0.00000 0.00000 0.00001 0.00001 1.91027 A5 2.27458 0.00000 -0.00000 0.00001 0.00001 2.27458 A6 1.95686 0.00000 0.00000 0.00001 0.00001 1.95687 A7 1.79360 0.00000 0.00001 -0.00000 0.00001 1.79360 A8 1.79177 0.00001 0.00000 0.00002 0.00002 1.79178 A9 1.87348 -0.00000 -0.00000 -0.00000 -0.00000 1.87347 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93156 0.00000 -0.00000 0.00000 0.00000 1.93156 A12 1.91904 0.00000 0.00001 0.00001 0.00002 1.91906 A13 1.90844 0.00000 0.00000 0.00001 0.00001 1.90845 A14 1.92577 -0.00000 -0.00001 -0.00001 -0.00003 1.92574 A15 1.94259 -0.00000 -0.00000 -0.00001 -0.00001 1.94258 A16 1.97253 0.00000 -0.00000 0.00001 0.00001 1.97253 A17 1.85444 0.00000 0.00001 0.00001 0.00002 1.85446 A18 1.92011 0.00000 0.00000 0.00001 0.00002 1.92013 A19 1.89879 -0.00000 -0.00001 -0.00001 -0.00002 1.89877 A20 1.87156 -0.00000 0.00000 -0.00002 -0.00002 1.87154 A21 1.94719 -0.00000 0.00000 0.00000 0.00000 1.94720 A22 1.89196 -0.00000 -0.00001 -0.00001 -0.00002 1.89194 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89607 0.00000 0.00001 0.00001 0.00003 1.89610 A25 1.94531 -0.00000 -0.00000 -0.00001 -0.00001 1.94530 A26 1.90533 0.00000 -0.00001 0.00000 -0.00000 1.90532 A27 2.14815 -0.00000 0.00001 -0.00001 -0.00000 2.14815 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02899 0.00000 -0.00000 0.00000 0.00000 2.02899 A30 1.92643 -0.00000 0.00001 -0.00001 0.00000 1.92643 A31 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91966 0.00000 0.00000 0.00001 0.00001 1.91967 A33 1.89935 0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89619 -0.00000 -0.00001 0.00000 -0.00001 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 -0.00000 1.89055 A36 1.98166 -0.00000 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Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001507 0.000006 NO RMS Displacement 0.000237 0.000004 NO Predicted change in Energy=-2.718645D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751425 -1.715171 2.562929 2 9 0 -3.569167 -1.141752 1.732327 3 9 0 -7.010425 -1.111985 -1.437685 4 8 0 -0.873416 0.289490 -1.258800 5 7 0 -2.130085 2.040764 0.730027 6 7 0 1.550104 -1.017943 0.230183 7 7 0 -1.822723 2.742844 -0.383067 8 7 0 -3.484041 3.761723 0.749980 9 7 0 8.660129 0.931429 -1.670460 10 6 0 -1.561162 -0.210098 -0.138928 11 6 0 -0.886836 -1.562570 0.256413 12 6 0 -1.437683 0.801630 1.025190 13 6 0 -3.038138 -0.457719 -0.476157 14 6 0 -0.805466 -2.514257 -0.940292 15 6 0 0.478292 -1.383713 0.866473 16 6 0 -3.968964 -0.906986 0.462162 17 6 0 -3.519292 -0.243124 -1.770099 18 6 0 2.652032 -0.968919 1.055502 19 6 0 -5.304208 -1.134256 0.171240 20 6 0 -4.850980 -0.457154 -2.113453 21 6 0 -3.121481 2.659969 1.389411 22 6 0 2.404137 -1.316650 2.361229 23 6 0 -5.722465 -0.899692 -1.130359 24 6 0 3.948636 -0.565597 0.491696 25 6 0 -2.664960 3.762516 -0.327605 26 6 0 5.114087 -0.524679 1.273123 27 6 0 4.032943 -0.209837 -0.863046 28 6 0 6.325886 -0.140944 0.723205 29 6 0 5.239792 0.175539 -1.424846 30 6 0 6.396258 0.212446 -0.633005 31 6 0 7.643980 0.608703 -1.204855 32 1 0 -1.527297 -2.012017 1.021251 33 1 0 -0.379621 1.026497 1.181809 34 1 0 -1.858798 0.401654 1.947355 35 1 0 -0.152208 -2.101289 -1.710308 36 1 0 -1.796979 -2.678463 -1.369867 37 1 0 -0.404230 -3.480263 -0.622893 38 1 0 -1.071841 1.244788 -1.315749 39 1 0 -2.815495 0.094579 -2.522357 40 1 0 -5.989163 -1.481561 0.935476 41 1 0 -5.210859 -0.287076 -3.121893 42 1 0 -3.534896 2.283553 2.314761 43 1 0 3.087254 -1.361641 3.197298 44 1 0 -2.679213 4.528640 -1.090801 45 1 0 5.081739 -0.795877 2.323052 46 1 0 3.134076 -0.239930 -1.468256 47 1 0 7.219926 -0.113541 1.336862 48 1 0 5.292992 0.448755 -2.473396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436916 0.000000 3 F 8.753003 4.678901 0.000000 4 O 4.611332 4.273449 6.297541 0.000000 5 N 5.076384 3.633727 6.201332 2.932851 0.000000 6 N 2.562366 5.336544 8.722001 3.130479 4.811375 7 N 5.931191 4.755528 6.548602 2.772552 1.351431 8 N 7.156977 5.001632 6.401117 4.786123 2.189816 9 N 9.352737 12.862066 15.804936 9.563997 11.109532 10 C 3.861779 2.898562 5.674032 1.405950 2.478939 11 C 2.833232 3.090357 6.369563 2.392943 3.841093 12 C 3.673026 2.969849 6.386167 2.407758 1.449826 13 C 5.017770 2.372192 4.139042 2.420098 2.919222 14 C 3.915994 4.082242 6.380852 2.822598 5.029195 15 C 1.749980 4.146103 7.839889 3.023823 4.306889 16 C 5.229575 1.352136 3.591925 3.738407 3.484603 17 C 6.259479 3.616215 3.612953 2.746956 3.660146 18 C 2.538018 6.260293 9.979956 4.400950 5.659750 19 C 6.536690 2.333970 2.345275 4.868674 4.524163 20 C 7.405275 4.111172 2.355562 4.136293 4.661356 21 C 5.959730 3.843318 6.110974 4.205472 1.342038 22 C 1.712005 6.008866 10.154192 5.140685 5.873008 23 C 7.497775 3.590300 1.341029 4.994390 5.001251 24 C 3.979157 7.641236 11.141009 5.200730 6.618216 25 C 7.073324 5.395623 6.623904 4.017296 2.090240 26 C 4.702520 8.717256 12.437733 6.551618 7.704186 27 C 4.977118 8.086811 11.095047 4.947556 6.751741 28 C 6.077614 9.996600 13.545093 7.479542 8.732888 29 C 6.294647 9.449908 12.317699 6.116524 7.901749 30 C 6.767116 10.331425 13.495955 7.296966 8.826049 31 C 8.191698 11.722875 14.756916 8.523546 10.066128 32 H 2.767212 2.330713 6.076275 3.305015 4.107700 33 H 3.271621 3.895841 7.443280 2.596842 2.072913 34 H 3.416598 2.313807 6.347350 3.356038 2.059652 35 H 4.384768 4.944497 6.934565 2.537680 5.198445 36 H 4.784264 3.889182 5.444122 3.110313 5.176062 37 H 3.821067 4.586122 7.065015 3.851695 5.940599 38 H 5.208628 4.606841 6.390308 0.977349 2.436937 39 H 6.469795 4.494316 4.497749 2.325132 3.851678 40 H 6.938206 2.570374 2.609877 5.841434 5.228907 41 H 8.360950 5.195101 2.599128 4.755729 5.454108 42 H 5.867190 3.474639 6.139205 4.881609 2.131624 43 H 2.446121 6.819269 11.113438 6.186271 6.699583 44 H 8.006510 6.396516 7.120139 4.610805 3.131531 45 H 4.433313 8.677947 12.667419 7.033602 7.911680 46 H 4.909564 7.482679 10.181960 4.047733 6.143729 47 H 6.775690 10.845190 14.532649 8.508941 9.614156 48 H 7.118496 9.937589 12.445187 6.286906 8.240054 6 7 8 9 10 6 N 0.000000 7 N 5.088768 0.000000 8 N 6.961179 2.254304 0.000000 9 N 7.613472 10.715820 12.702361 0.000000 10 C 3.235558 2.974540 4.501443 10.398243 0.000000 11 C 2.497195 4.452124 5.944508 10.053727 1.562111 12 C 3.587444 2.428942 3.609082 10.452234 1.547260 13 C 4.675974 3.424836 4.416553 11.840842 1.535089 14 C 3.026166 5.383533 7.029916 10.099673 2.553901 15 C 1.299013 4.887176 6.495319 8.873465 2.558823 16 C 5.525056 4.317641 4.702641 12.939160 2.577688 17 C 5.504567 3.703811 4.731897 12.236332 2.548742 18 C 1.377606 5.989165 7.753948 6.865817 4.444488 19 C 6.855552 5.240219 5.255336 14.235927 3.867902 20 C 6.839663 4.733346 5.278891 13.589499 3.844826 21 C 6.057603 2.198936 1.324457 12.294592 3.606619 22 C 2.315157 6.471244 7.940821 7.774691 4.816517 23 C 7.399684 5.388367 5.502273 14.508747 4.333003 24 C 2.454783 6.709664 8.604482 5.395756 5.557152 25 C 6.397709 1.323695 1.353545 11.750572 4.127424 26 C 3.746065 7.844680 9.621576 4.833152 6.830212 27 C 2.830667 6.575526 8.653334 4.833762 5.640776 28 C 4.880603 8.714350 10.557755 3.511170 7.934329 29 C 4.216315 7.586533 9.679662 3.511468 6.932191 30 C 5.073870 8.603316 10.589161 2.591980 7.983933 31 C 6.468434 9.739013 11.730123 1.163400 9.302756 32 H 3.329320 4.966698 6.102336 10.940422 2.143379 33 H 2.968024 2.734452 4.159971 9.479534 2.160915 34 H 4.072414 3.303535 3.919845 11.136296 2.194404 35 H 2.799466 5.293186 7.178373 9.319670 2.833899 36 H 4.064537 5.510446 6.986840 11.066743 2.768329 37 H 3.257328 6.387230 7.988516 10.135238 3.502384 38 H 3.792685 1.917783 4.052272 9.743473 1.934176 39 H 5.279455 3.546191 4.960150 11.537591 2.710519 40 H 7.586365 6.078107 5.813956 15.073659 4.730556 41 H 7.581637 5.306699 5.862259 13.999848 4.714265 42 H 6.411128 3.228120 2.153164 12.900732 4.016779 43 H 3.359275 7.333054 8.684477 7.746624 5.836456 44 H 7.099064 2.103219 2.150438 11.910358 4.961022 45 H 4.111187 8.216887 9.829490 5.633526 7.108630 46 H 2.449279 5.885952 8.045699 5.652454 4.879883 47 H 5.847184 9.637769 11.398992 3.494300 8.904762 48 H 4.844558 7.763100 9.919789 3.495039 7.270711 11 12 13 14 15 11 C 0.000000 12 C 2.546349 0.000000 13 C 2.526945 2.530110 0.000000 14 C 1.531154 3.906140 3.070764 0.000000 15 C 1.505900 2.910648 3.876260 2.488085 0.000000 16 C 3.157790 3.105439 1.395966 3.815484 4.490971 17 C 3.574565 3.638441 1.397085 3.634759 4.922716 18 C 3.676214 4.456627 5.914840 4.280836 2.221020 19 C 4.438905 4.407595 2.451917 4.835140 5.829483 20 C 4.748963 4.804811 2.442772 4.687660 6.175727 21 C 4.909904 2.534019 3.634181 6.128952 5.439043 22 C 3.914234 4.586032 6.197328 4.757716 2.438785 23 C 5.074037 5.089228 2.798023 5.178786 6.532304 24 C 4.942783 5.582684 7.054317 5.333794 3.585117 25 C 5.644407 3.478952 4.239305 6.575027 6.147318 26 C 6.174301 6.689264 8.338059 6.625612 4.732220 27 C 5.223725 5.875054 7.085994 5.359713 4.123684 28 C 7.366293 7.826407 9.445832 7.697793 5.979913 29 C 6.586594 7.140262 8.356144 6.634376 5.509383 30 C 7.548855 8.029159 9.459469 7.706761 6.310189 31 C 8.923259 9.353445 10.759921 9.011993 7.720571 32 H 1.094153 2.815076 2.634523 2.149636 2.107394 33 H 2.795871 1.092973 3.466909 4.149892 2.577705 34 H 2.768063 1.089820 2.828918 4.236809 3.133342 35 H 2.167461 4.190744 3.543027 1.090969 2.748134 36 H 2.172180 4.239864 2.696460 1.092976 3.443030 37 H 2.164171 4.703065 4.011829 1.093115 2.718930 38 H 3.222915 2.410442 2.733088 3.787129 3.751536 39 H 3.766621 3.870837 2.131089 3.653652 4.951621 40 H 5.147954 5.092837 3.427757 5.608537 6.468563 41 H 5.633561 5.711431 3.427792 5.396962 7.033926 42 H 5.103104 2.873567 3.943420 6.408130 5.626015 43 H 4.947986 5.465606 7.199428 5.796676 3.498559 44 H 6.490797 4.461997 5.036903 7.289443 6.982598 45 H 6.362602 6.836618 8.595482 6.947045 4.864042 46 H 4.570732 5.310660 6.255231 4.579443 3.716502 47 H 8.305820 8.711422 10.422733 8.680771 6.876354 48 H 7.048940 7.593853 8.615009 6.951333 6.139544 16 17 18 19 20 16 C 0.000000 17 C 2.371899 0.000000 18 C 6.647817 6.826129 0.000000 19 C 1.385338 2.783673 8.006934 0.000000 20 C 2.759364 1.391795 8.160843 2.425635 0.000000 21 C 3.781691 4.309142 6.827427 4.543609 4.997767 22 C 6.662635 7.301188 1.373787 8.015479 8.567277 23 C 2.368742 2.386277 8.655343 1.387126 1.386290 24 C 7.925012 7.809588 1.470282 9.275839 9.177788 25 C 4.912067 4.342329 7.250507 5.585056 5.076765 26 C 9.127192 9.158368 2.511260 10.494122 10.525018 27 C 8.140805 7.606583 2.482730 9.439634 8.974897 28 C 10.326611 10.156502 3.780631 11.685478 11.535551 29 C 9.462233 8.775878 3.762767 10.744254 10.134010 30 C 10.482860 9.990929 4.273864 11.805140 11.363998 31 C 11.829486 11.209985 5.702426 13.137242 12.573211 32 H 2.737775 3.858583 4.307669 3.969639 4.826058 33 H 4.140004 4.492576 3.631605 5.471897 5.749176 34 H 2.893292 4.122189 4.798068 4.169466 5.116724 35 H 4.551221 3.846246 4.098259 5.569423 4.994413 36 H 3.348429 3.009555 5.347771 4.130404 3.848903 37 H 4.528402 4.636676 4.297045 5.490371 5.579833 38 H 4.022987 2.900057 4.938680 5.077786 4.220761 39 H 3.352757 1.084097 6.620118 3.867712 2.148211 40 H 2.152991 3.867057 8.657220 1.083440 3.411868 41 H 3.843441 2.165797 8.929759 3.401640 1.084155 42 H 3.714845 4.803168 7.102280 4.405288 5.371464 43 H 7.581418 8.341017 2.220572 8.923304 9.593629 44 H 5.798378 4.892537 7.953109 6.368025 5.533582 45 H 9.240697 9.541339 2.745925 10.611912 10.883759 46 H 7.390849 6.660212 2.670795 8.642476 8.014024 47 H 11.251041 11.180376 4.655802 12.619606 12.559041 48 H 9.810166 8.867337 4.630075 11.036333 10.190701 21 22 23 24 25 21 C 0.000000 22 C 6.876800 0.000000 23 C 5.077947 8.854756 0.000000 24 C 7.822833 2.538643 9.811874 0.000000 25 C 2.090972 7.663125 5.632844 7.946286 0.000000 26 C 8.830633 3.025726 11.106224 1.403773 9.025294 27 C 8.030886 3.778094 9.783422 1.403210 7.805651 28 C 9.876319 4.409707 12.213687 2.425952 9.857814 29 C 9.165332 4.960033 11.018799 2.426829 8.749596 30 C 10.033339 5.219253 12.179806 2.803776 9.736629 31 C 11.262019 6.624190 13.451493 4.232356 10.816208 32 H 4.950193 4.211324 4.844185 5.688445 6.038121 33 H 3.198300 3.825007 6.132072 4.663135 3.871292 34 H 2.646820 4.614811 5.108204 6.064719 4.137720 35 H 6.410492 4.871136 5.727822 4.901437 6.527633 36 H 6.153599 5.781435 4.316344 6.398571 6.582242 37 H 7.009655 4.633912 5.933000 5.355841 7.593151 38 H 3.677180 5.671293 5.124594 5.634674 3.139014 39 H 4.687940 7.285983 3.372938 7.434637 4.277073 40 H 5.057859 8.515131 2.162724 9.989784 6.336091 41 H 5.779485 9.439959 2.145518 9.850480 5.539752 42 H 1.081145 6.945195 5.175650 8.212459 3.150590 43 H 7.615129 1.080594 9.826146 2.948889 8.471710 44 H 3.136716 8.480824 6.223322 8.507875 1.081489 45 H 8.950272 2.728042 11.343176 2.165829 9.371033 46 H 7.463757 4.044390 8.887507 2.147319 7.137890 47 H 10.706998 5.068394 13.198890 3.408812 10.747336 48 H 9.519143 5.902180 11.178656 3.409981 8.883379 26 27 28 29 30 26 C 0.000000 27 C 2.414791 0.000000 28 C 1.384962 2.789001 0.000000 29 C 2.790188 1.385864 2.427733 0.000000 30 C 2.412601 2.411742 1.403262 1.402066 0.000000 31 C 3.718238 3.718391 2.452908 2.452784 1.428580 32 H 6.810550 6.141229 8.078504 7.520790 8.394494 33 H 5.709231 5.018035 6.821807 6.252726 7.061783 34 H 7.066386 6.556287 8.293492 7.862115 8.651013 35 H 6.254632 4.670218 7.192401 5.859957 7.028254 36 H 7.706298 6.351298 8.763612 7.593715 8.719488 37 H 6.540809 5.517416 7.632660 6.772224 7.738401 38 H 6.935343 5.327260 7.797689 6.402492 7.569966 39 H 8.812913 7.053162 9.703298 8.130113 9.404252 40 H 11.149520 10.261315 12.389622 11.593384 12.598749 41 H 11.223954 9.516104 12.161522 10.597646 11.881467 42 H 9.152927 8.578324 10.278436 9.768497 10.564404 43 H 2.917363 4.325202 4.254406 5.325463 5.300800 44 H 9.584347 8.219372 10.304729 9.042772 10.059985 45 H 1.084871 3.405090 2.129871 3.874968 3.388651 46 H 3.393625 1.084042 3.872977 2.146751 3.397664 47 H 2.146545 3.873723 1.084727 3.410503 2.159878 48 H 3.875047 2.148183 3.410700 1.084866 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794695 0.000000 33 H 8.381461 3.252001 0.000000 34 H 10.014095 2.606409 1.778892 0.000000 35 H 8.269225 3.059453 4.266041 4.749281 0.000000 36 H 9.998220 2.496863 4.716640 4.527130 1.776036 37 H 9.046105 2.473911 4.854735 4.877625 1.774136 38 H 8.739705 4.034326 2.600888 3.460929 3.492511 39 H 10.554656 4.319069 4.530210 4.581255 3.546034 40 H 13.957537 4.494106 6.149635 4.650840 6.438500 41 H 13.027830 5.806005 6.602136 6.116203 5.556428 42 H 11.838923 4.914828 3.580437 2.546730 6.846210 43 H 6.635131 5.143175 4.667400 5.397685 5.926701 44 H 11.042973 6.969065 4.766328 5.189941 7.122184 45 H 4.580836 6.844928 5.869407 7.053105 6.735450 46 H 4.596607 5.573718 4.579602 6.083324 3.784562 47 H 2.676150 8.956435 7.686146 9.113801 8.220994 48 H 2.676178 8.048869 6.772949 8.407934 6.060959 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990070 4.822019 0.000000 39 H 3.171021 4.711864 2.412304 0.000000 40 H 4.931692 6.133091 6.056489 4.951061 0.000000 41 H 4.521383 6.288492 4.768672 2.498574 4.300558 42 H 6.420159 7.186964 4.508467 5.357878 4.701270 43 H 6.815332 5.592216 6.667769 8.347304 9.354762 44 H 7.266261 8.338886 3.663049 4.661419 7.154306 45 H 8.031099 6.780884 7.434497 9.307911 11.178569 46 H 5.501948 4.871757 4.462890 6.051481 9.515938 47 H 9.757551 8.561730 8.811062 10.753909 13.285806 48 H 7.827194 7.163790 6.518045 8.116366 11.942929 41 42 43 44 45 41 H 0.000000 42 H 6.242932 0.000000 43 H 10.485492 7.610465 0.000000 44 H 5.807383 4.167789 9.291682 0.000000 45 H 11.655209 9.150375 2.249970 10.011856 0.000000 46 H 8.507331 8.071826 4.798731 7.528351 4.298429 47 H 13.207386 11.062032 4.700846 11.199837 2.451530 48 H 10.549544 10.209042 6.348195 9.061627 4.959804 46 47 48 46 H 0.000000 47 H 4.957704 0.000000 48 H 2.479014 4.306660 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741120 0.0623085 0.0594997 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3430838341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000002 -0.000017 -0.000008 Rot= 1.000000 0.000000 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002765 -0.000005571 -0.000006720 2 9 -0.000000605 -0.000002277 0.000000403 3 9 -0.000001065 0.000001379 -0.000000309 4 8 -0.000000829 -0.000000234 -0.000000784 5 7 -0.000004530 -0.000001866 0.000006947 6 7 -0.000000036 -0.000002319 0.000001933 7 7 0.000002580 0.000002881 0.000002265 8 7 0.000006196 -0.000004768 0.000003936 9 7 -0.000004193 0.000001523 0.000001433 10 6 0.000002712 -0.000001162 0.000003010 11 6 0.000000270 0.000000370 -0.000000908 12 6 0.000000941 -0.000000121 -0.000002522 13 6 -0.000002669 0.000000893 -0.000006297 14 6 -0.000000243 -0.000001252 -0.000005169 15 6 0.000001204 0.000002314 0.000000701 16 6 -0.000000571 -0.000001758 0.000002718 17 6 -0.000000256 0.000002883 0.000000655 18 6 -0.000002987 -0.000002396 -0.000002413 19 6 -0.000000826 -0.000000109 -0.000001423 20 6 -0.000002443 0.000001322 0.000001545 21 6 0.000000039 -0.000001815 0.000004622 22 6 0.000003263 -0.000000494 0.000000974 23 6 0.000002955 0.000001872 -0.000001191 24 6 0.000002809 -0.000000990 -0.000000472 25 6 -0.000004587 0.000001725 0.000004775 26 6 0.000003174 -0.000000032 -0.000002793 27 6 -0.000000933 0.000001971 -0.000003938 28 6 -0.000004811 -0.000001996 0.000000554 29 6 -0.000000101 0.000001226 0.000003102 30 6 -0.000000053 0.000001632 -0.000002686 31 6 0.000004316 0.000002870 -0.000002148 32 1 0.000002256 -0.000002394 -0.000001595 33 1 0.000000275 -0.000000707 0.000001885 34 1 -0.000000563 -0.000003067 0.000000854 35 1 -0.000000329 0.000002579 -0.000001763 36 1 0.000000103 0.000001702 -0.000002828 37 1 -0.000000219 0.000000766 -0.000004554 38 1 0.000000247 0.000003640 0.000002119 39 1 0.000000982 0.000003052 0.000001712 40 1 0.000000722 -0.000001728 -0.000000198 41 1 -0.000000826 0.000003592 0.000000464 42 1 -0.000000843 -0.000002261 0.000003978 43 1 0.000002663 -0.000002938 -0.000002607 44 1 -0.000000324 0.000001303 0.000005845 45 1 -0.000001066 -0.000003583 -0.000000422 46 1 0.000000471 0.000002027 -0.000000761 47 1 0.000001044 -0.000001215 -0.000000575 48 1 -0.000000546 0.000003529 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006947 RMS 0.000002522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004312 RMS 0.000001108 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -3.01D-09 DEPred=-2.72D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.58D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00029 0.00229 0.00294 0.00354 0.00512 Eigenvalues --- 0.00579 0.00986 0.01304 0.01373 0.01494 Eigenvalues --- 0.01757 0.01795 0.01853 0.02048 0.02062 Eigenvalues --- 0.02125 0.02131 0.02156 0.02160 0.02171 Eigenvalues --- 0.02172 0.02186 0.02203 0.02208 0.02227 Eigenvalues --- 0.02235 0.02260 0.02264 0.02273 0.02323 Eigenvalues --- 0.02466 0.02491 0.02510 0.02927 0.03835 Eigenvalues --- 0.04545 0.04915 0.04986 0.05208 0.05471 Eigenvalues --- 0.05603 0.05669 0.05683 0.05863 0.06214 Eigenvalues --- 0.06740 0.08050 0.08907 0.09331 0.12460 Eigenvalues --- 0.14812 0.15541 0.15940 0.15989 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16008 0.16014 Eigenvalues --- 0.16079 0.16151 0.16307 0.16612 0.17124 Eigenvalues --- 0.17859 0.18697 0.19705 0.21989 0.22167 Eigenvalues --- 0.22589 0.22973 0.23281 0.23641 0.24040 Eigenvalues --- 0.24314 0.24493 0.24875 0.24946 0.25005 Eigenvalues --- 0.25080 0.25533 0.25887 0.26303 0.26461 Eigenvalues --- 0.27718 0.28238 0.29254 0.29937 0.31549 Eigenvalues --- 0.32130 0.33394 0.33925 0.34299 0.34446 Eigenvalues --- 0.34482 0.34511 0.34732 0.34831 0.35170 Eigenvalues --- 0.35395 0.35401 0.35450 0.35491 0.35495 Eigenvalues --- 0.35588 0.35719 0.35879 0.36108 0.36374 Eigenvalues --- 0.36848 0.41192 0.41450 0.41889 0.42495 Eigenvalues --- 0.42768 0.43046 0.44646 0.45572 0.46417 Eigenvalues --- 0.46692 0.46970 0.47389 0.47451 0.47645 Eigenvalues --- 0.47752 0.48289 0.49252 0.51055 0.52501 Eigenvalues --- 0.53006 0.55111 0.56046 0.56496 0.61065 Eigenvalues --- 0.64397 0.65945 1.26529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-9.57513643D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79803 0.20197 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012115 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 3.30698 -0.00000 -0.00000 -0.00000 -0.00000 3.30698 R2 3.23522 0.00000 0.00000 0.00001 0.00001 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00001 0.00001 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84692 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00001 0.00001 2.55384 R8 2.73977 0.00000 -0.00000 0.00001 0.00001 2.73978 R9 2.53608 -0.00000 0.00000 -0.00001 -0.00001 2.53608 R10 2.45478 -0.00000 0.00000 -0.00001 -0.00001 2.45477 R11 2.60330 -0.00000 -0.00000 -0.00000 -0.00000 2.60330 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55783 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19851 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95196 0.00000 0.00000 0.00000 0.00000 2.95196 R17 2.92390 -0.00000 0.00000 -0.00001 -0.00000 2.92389 R18 2.90090 0.00000 0.00000 0.00001 0.00001 2.90090 R19 2.89346 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63799 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64011 -0.00000 -0.00000 -0.00000 -0.00000 2.64011 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00001 0.00001 2.61792 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77843 0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00001 -0.00001 2.62128 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61971 -0.00000 -0.00000 -0.00000 -0.00000 2.61971 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04875 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65274 R41 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61720 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 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1.92710 A55 2.14405 0.00000 -0.00000 0.00001 0.00001 2.14406 A56 2.21200 -0.00000 0.00000 -0.00001 -0.00000 2.21200 A57 1.92314 -0.00000 -0.00000 -0.00001 -0.00001 1.92313 A58 2.10531 0.00000 -0.00000 0.00002 0.00002 2.10533 A59 2.25473 -0.00000 0.00000 -0.00001 -0.00001 2.25472 A60 2.06902 -0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08494 -0.00000 0.00000 -0.00001 -0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00001 0.00000 2.12923 A63 2.12550 -0.00000 -0.00000 -0.00001 -0.00001 2.12549 A64 2.08605 0.00000 -0.00000 0.00001 0.00001 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00001 -0.00001 2.00197 A67 2.12294 0.00000 -0.00000 0.00001 0.00001 2.12295 A68 2.15826 0.00000 0.00000 0.00000 0.00000 2.15826 A69 2.11002 -0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10214 -0.00000 0.00000 -0.00001 -0.00001 2.10213 A71 2.07103 0.00000 0.00000 0.00001 0.00001 2.07103 A72 2.11087 -0.00000 -0.00000 -0.00000 -0.00000 2.11087 A73 2.07390 0.00000 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3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00001 0.00001 3.13791 D101 -3.14075 0.00000 0.00000 0.00001 0.00002 -3.14073 D102 0.00257 0.00000 0.00001 0.00003 0.00004 0.00261 D103 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D104 -3.13938 0.00000 0.00001 0.00003 0.00003 -3.13935 D105 3.14102 -0.00000 -0.00000 -0.00001 -0.00002 3.14100 D106 0.00048 -0.00000 -0.00000 -0.00001 -0.00001 0.00047 D107 -0.00022 -0.00000 -0.00000 -0.00001 -0.00001 -0.00023 D108 -3.14076 -0.00000 -0.00000 -0.00000 -0.00001 -3.14076 D109 -0.00042 -0.00000 -0.00000 -0.00000 -0.00001 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 -0.00000 -0.00002 -0.00003 3.13945 D112 -0.00126 -0.00000 -0.00000 -0.00002 -0.00002 -0.00128 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14127 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 -0.00001 -0.00001 3.14082 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00001 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00036 0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000758 0.000006 NO RMS Displacement 0.000121 0.000004 NO Predicted change in Energy=-9.763987D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751418 -1.715145 2.562921 2 9 0 -3.569139 -1.141803 1.732358 3 9 0 -7.010478 -1.112021 -1.437566 4 8 0 -0.873473 0.289454 -1.258853 5 7 0 -2.130099 2.040774 0.729949 6 7 0 1.550122 -1.017958 0.230177 7 7 0 -1.822702 2.742838 -0.383150 8 7 0 -3.483990 3.761775 0.749871 9 7 0 8.660166 0.931446 -1.670389 10 6 0 -1.561181 -0.210121 -0.138951 11 6 0 -0.886823 -1.562576 0.256396 12 6 0 -1.437704 0.801639 1.025138 13 6 0 -3.038165 -0.457760 -0.476143 14 6 0 -0.805436 -2.514257 -0.940316 15 6 0 0.478298 -1.383689 0.866463 16 6 0 -3.968963 -0.907036 0.462201 17 6 0 -3.519357 -0.243145 -1.770067 18 6 0 2.652037 -0.968900 1.055508 19 6 0 -5.304217 -1.134307 0.171312 20 6 0 -4.851054 -0.457177 -2.113385 21 6 0 -3.121473 2.660017 1.389322 22 6 0 2.404123 -1.316560 2.361250 23 6 0 -5.722507 -0.899731 -1.130271 24 6 0 3.948648 -0.565599 0.491706 25 6 0 -2.664926 3.762521 -0.327724 26 6 0 5.114130 -0.524891 1.273095 27 6 0 4.032931 -0.209637 -0.862984 28 6 0 6.325934 -0.141152 0.723195 29 6 0 5.239789 0.175742 -1.424764 30 6 0 6.396286 0.212447 -0.632961 31 6 0 7.644015 0.608711 -1.204798 32 1 0 -1.527263 -2.012053 1.021235 33 1 0 -0.379645 1.026514 1.181768 34 1 0 -1.858831 0.401681 1.947307 35 1 0 -0.152210 -2.101253 -1.710339 36 1 0 -1.796950 -2.678500 -1.369875 37 1 0 -0.404152 -3.480250 -0.622936 38 1 0 -1.071849 1.244765 -1.315782 39 1 0 -2.815577 0.094574 -2.522334 40 1 0 -5.989142 -1.481623 0.935571 41 1 0 -5.210965 -0.287086 -3.121811 42 1 0 -3.534910 2.283636 2.314678 43 1 0 3.087230 -1.361479 3.197332 44 1 0 -2.679159 4.528638 -1.090930 45 1 0 5.081797 -0.796279 2.322977 46 1 0 3.134043 -0.239572 -1.468173 47 1 0 7.219999 -0.113914 1.336824 48 1 0 5.292969 0.449118 -2.473274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436865 0.000000 3 F 8.752982 4.678902 0.000000 4 O 4.611361 4.273459 6.297531 0.000000 5 N 5.076402 3.633794 6.201318 2.932842 0.000000 6 N 2.562361 5.336545 8.722046 3.130551 4.811407 7 N 5.931192 4.755613 6.548645 2.772542 1.351435 8 N 7.156988 5.001761 6.401163 4.786103 2.189809 9 N 9.352734 12.862073 15.805033 9.564089 11.109547 10 C 3.861777 2.898573 5.674035 1.405951 2.478948 11 C 2.833226 3.090361 6.369589 2.392942 3.841109 12 C 3.673042 2.969872 6.386143 2.407760 1.449829 13 C 5.017756 2.372198 4.139041 2.420094 2.919232 14 C 3.915998 4.082263 6.380915 2.822567 5.029197 15 C 1.749979 4.146085 7.839906 3.023849 4.306892 16 C 5.229538 1.352137 3.591928 3.738405 3.484637 17 C 6.259480 3.616220 3.612954 2.746944 3.660109 18 C 2.538016 6.260275 9.979985 4.401016 5.659766 19 C 6.536657 2.333970 2.345275 4.868671 4.524184 20 C 7.405269 4.111174 2.355561 4.136281 4.661319 21 C 5.959754 3.843425 6.110968 4.205462 1.342035 22 C 1.712008 6.008818 10.154189 5.140726 5.872989 23 C 7.497751 3.590297 1.341033 4.994379 5.001238 24 C 3.979154 7.641227 11.141056 5.200810 6.618240 25 C 7.073335 5.395733 6.623952 4.017276 2.090245 26 C 4.702511 8.717262 12.437787 6.551741 7.704317 27 C 4.977118 8.086792 11.095104 4.947586 6.751646 28 C 6.077604 9.996608 13.545160 7.479666 8.733002 29 C 6.294645 9.449897 12.317773 6.116570 7.901669 30 C 6.767112 10.331429 13.496034 7.297059 8.826072 31 C 8.191697 11.722883 14.757008 8.523641 10.066149 32 H 2.767189 2.330727 6.076299 3.305022 4.107756 33 H 3.271633 3.895847 7.443265 2.596874 2.072909 34 H 3.416626 2.313806 6.347293 3.356038 2.059654 35 H 4.384789 4.944503 6.934611 2.537625 5.198407 36 H 4.784257 3.889208 5.444200 3.110287 5.176079 37 H 3.821077 4.586162 7.065103 3.851664 5.940614 38 H 5.208619 4.606878 6.390351 0.977351 2.436912 39 H 6.469804 4.494317 4.497754 2.325108 3.851613 40 H 6.938152 2.570362 2.609888 5.841427 5.228936 41 H 8.360953 5.195102 2.599124 4.755717 5.454055 42 H 5.867238 3.474753 6.139170 4.881612 2.131629 43 H 2.446134 6.819212 11.113426 6.186302 6.699539 44 H 8.006516 6.396633 7.120219 4.610789 3.131538 45 H 4.433291 8.677955 12.667458 7.033745 7.911893 46 H 4.909575 7.482651 10.182015 4.047699 6.143526 47 H 6.775676 10.845206 14.532720 8.509086 9.614329 48 H 7.118496 9.937572 12.445267 6.286917 8.239900 6 7 8 9 10 6 N 0.000000 7 N 5.088782 0.000000 8 N 6.961193 2.254295 0.000000 9 N 7.613478 10.715813 12.702320 0.000000 10 C 3.235593 2.974558 4.501461 10.398289 0.000000 11 C 2.497198 4.452132 5.944536 10.053737 1.562112 12 C 3.587478 2.428941 3.609081 10.452258 1.547258 13 C 4.676012 3.424883 4.416598 11.840906 1.535092 14 C 3.026155 5.383522 7.029933 10.099677 2.553895 15 C 1.299010 4.887163 6.495315 8.873468 2.558826 16 C 5.525074 4.317712 4.702738 12.939198 2.577691 17 C 5.504627 3.703818 4.731883 12.236436 2.548741 18 C 1.377605 5.989159 7.753936 6.865817 4.444511 19 C 6.855579 5.240289 5.255433 14.235982 3.867906 20 C 6.839722 4.733362 5.278887 13.589612 3.844826 21 C 6.057633 2.198937 1.324457 12.294585 3.606636 22 C 2.315158 6.471205 7.940774 7.774684 4.816518 23 C 7.399724 5.388411 5.502320 14.508832 4.333002 24 C 2.454782 6.709666 8.604471 5.395757 5.557185 25 C 6.397723 1.323694 1.353543 11.750551 4.127442 26 C 3.746058 7.844797 9.621691 4.833154 6.830280 27 C 2.830675 6.575393 8.653180 4.833764 5.640772 28 C 4.880598 8.714452 10.557848 3.511175 7.934395 29 C 4.216324 7.586417 9.679514 3.511467 6.932200 30 C 5.073875 8.603316 10.589136 2.591981 7.983977 31 C 6.468441 9.739011 11.730091 1.163398 9.302803 32 H 3.329308 4.966746 6.102418 10.940417 2.143394 33 H 2.968062 2.734438 4.159945 9.479557 2.160924 34 H 4.072452 3.303537 3.919851 11.136322 2.194395 35 H 2.799476 5.293127 7.178335 9.319701 2.833874 36 H 4.064537 5.510463 6.986885 11.066765 2.768331 37 H 3.257280 6.387222 7.988550 10.135190 3.502385 38 H 3.792709 1.917761 4.052244 9.743512 1.934185 39 H 5.279524 3.546155 4.960087 11.537714 2.710510 40 H 7.586373 6.078183 5.814076 15.073690 4.730555 41 H 7.581707 5.306696 5.862221 13.999990 4.714265 42 H 6.411179 3.228126 2.153162 12.900738 4.016806 43 H 3.359274 7.332988 8.684396 7.746600 5.836449 44 H 7.099074 2.103223 2.150437 11.910325 4.961045 45 H 4.111166 8.217091 9.829711 5.633536 7.108715 46 H 2.449302 5.885692 8.045425 5.652451 4.879839 47 H 5.847176 9.637935 11.399161 3.494308 8.904847 48 H 4.844571 7.762896 9.919545 3.495036 7.270697 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526956 2.530100 0.000000 14 C 1.531156 3.906141 3.070785 0.000000 15 C 1.505900 2.910653 3.876267 2.488093 0.000000 16 C 3.157796 3.105437 1.395967 3.815510 4.490964 17 C 3.574589 3.638409 1.397084 3.634805 4.922740 18 C 3.676215 4.456648 5.914864 4.280836 2.221020 19 C 4.438921 4.407587 2.451918 4.835184 5.829485 20 C 4.748989 4.804778 2.442770 4.687717 6.175751 21 C 4.909937 2.534024 3.634203 6.128977 5.439053 22 C 3.914238 4.586022 6.197325 4.757739 2.438790 23 C 5.074056 5.089202 2.798019 5.178838 6.532315 24 C 4.942784 5.582712 7.054355 5.333785 3.585115 25 C 5.644423 3.478956 4.239352 6.575022 6.147310 26 C 6.174294 6.689372 8.338121 6.625558 4.732212 27 C 5.223737 5.874992 7.086016 5.359762 4.123689 28 C 7.366288 7.826500 9.445899 7.697748 5.979906 29 C 6.586609 7.140215 8.356179 6.634419 5.509387 30 C 7.548863 8.029187 9.459527 7.706762 6.310191 31 C 8.923271 9.353473 10.759985 9.011997 7.720576 32 H 1.094153 2.815119 2.634539 2.149634 2.107384 33 H 2.795877 1.092974 3.466911 4.149891 2.577705 34 H 2.768083 1.089821 2.828883 4.236827 3.133359 35 H 2.167458 4.190717 3.543029 1.090968 2.748154 36 H 2.172182 4.239872 2.696490 1.092976 3.443036 37 H 2.164179 4.703079 4.011860 1.093116 2.718933 38 H 3.222910 2.410419 2.733127 3.787109 3.751523 39 H 3.766641 3.870792 2.131084 3.653689 4.951648 40 H 5.147960 5.092827 3.427753 5.608573 6.468550 41 H 5.633592 5.711392 3.427790 5.397027 7.033959 42 H 5.103160 2.873587 3.943436 6.408182 5.626050 43 H 4.947994 5.465577 7.199416 5.796712 3.498567 44 H 6.490812 4.462003 5.036964 7.289436 6.982587 45 H 6.362577 6.836784 8.595548 6.946944 4.864020 46 H 4.570759 5.310517 6.255229 4.579554 3.716519 47 H 8.305812 8.711556 10.422813 8.680704 6.876344 48 H 7.048960 7.593755 8.615031 6.951409 6.139552 16 17 18 19 20 16 C 0.000000 17 C 2.371902 0.000000 18 C 6.647818 6.826177 0.000000 19 C 1.385341 2.783675 8.006942 0.000000 20 C 2.759366 1.391795 8.160889 2.425634 0.000000 21 C 3.781754 4.309106 6.827437 4.543657 4.997729 22 C 6.662606 7.301206 1.373787 8.015456 8.567291 23 C 2.368741 2.386276 8.655368 1.387123 1.386289 24 C 7.925025 7.809653 1.470281 9.275860 9.177854 25 C 4.912154 4.342322 7.250502 5.585143 5.076769 26 C 9.127221 9.158456 2.511253 10.494154 10.525099 27 C 8.140810 7.606640 2.482733 9.439656 8.974963 28 C 10.326645 10.156599 3.780624 11.685518 11.535645 29 C 9.462249 8.775952 3.762767 10.744288 10.134095 30 C 10.482892 9.991023 4.273864 11.805184 11.364097 31 C 11.829524 11.210087 5.702428 13.137294 12.573320 32 H 2.737788 3.858606 4.307654 3.969658 4.826082 33 H 4.140000 4.492566 3.631627 5.471890 5.749162 34 H 2.893257 4.122137 4.798096 4.169424 5.116664 35 H 4.551230 3.846273 4.098284 5.569450 4.994454 36 H 3.348467 3.009617 5.347775 4.130461 3.848978 37 H 4.528447 4.636729 4.297016 5.490438 5.579905 38 H 4.023027 2.900094 4.938690 5.077831 4.220801 39 H 3.352756 1.084097 6.620176 3.867713 2.148216 40 H 2.152986 3.867058 8.657207 1.083440 3.411871 41 H 3.843442 2.165798 8.929819 3.401638 1.084154 42 H 3.714898 4.803124 7.102310 4.405315 5.371409 43 H 7.581380 8.341026 2.220567 8.923272 9.593634 44 H 5.798479 4.892552 7.953098 6.368134 5.533614 45 H 9.240726 9.541426 2.745908 10.611937 10.883832 46 H 7.390842 6.660246 2.670808 8.642493 8.014076 47 H 11.251084 11.180485 4.655794 12.619651 12.559144 48 H 9.810177 8.867402 4.630076 11.036368 10.190784 21 22 23 24 25 21 C 0.000000 22 C 6.876774 0.000000 23 C 5.077946 8.854749 0.000000 24 C 7.822847 2.538641 9.811916 0.000000 25 C 2.090980 7.663087 5.632892 7.946285 0.000000 26 C 8.830760 3.025717 11.106276 1.403772 9.025422 27 C 8.030772 3.778092 9.783468 1.403209 7.805501 28 C 9.876425 4.409695 12.213750 2.425949 9.857924 29 C 9.165228 4.960027 11.018861 2.426827 8.749457 30 C 10.033343 5.219246 12.179877 2.803777 9.736620 31 C 11.262018 6.624186 13.451574 4.232359 10.816194 32 H 4.950276 4.211311 4.844204 5.688429 6.038184 33 H 3.198287 3.824988 6.132057 4.663167 3.871281 34 H 2.646828 4.614810 5.108145 6.064752 4.137730 35 H 6.410470 4.871182 5.727857 4.901456 6.527574 36 H 6.153641 5.781452 4.316413 6.398573 6.582265 37 H 7.009701 4.633933 5.933073 5.355790 7.593154 38 H 3.677158 5.671273 5.124636 5.634698 3.138988 39 H 4.687870 7.286011 3.372940 7.434716 4.277014 40 H 5.057924 8.515086 2.162728 9.989784 6.336195 41 H 5.779421 9.439986 2.145517 9.850562 5.539724 42 H 1.081146 6.945192 5.175624 8.212491 3.150597 43 H 7.615073 1.080595 9.826129 2.948878 8.471641 44 H 3.136723 8.480780 6.223399 8.507867 1.081490 45 H 8.950494 2.728020 11.343218 2.165824 9.371264 46 H 7.463537 4.044399 8.887545 2.147323 7.137606 47 H 10.707171 5.068379 13.198959 3.408810 10.747522 48 H 9.518959 5.902176 11.178719 3.409979 8.883137 26 27 28 29 30 26 C 0.000000 27 C 2.414790 0.000000 28 C 1.384960 2.788999 0.000000 29 C 2.790183 1.385864 2.427728 0.000000 30 C 2.412601 2.411745 1.403261 1.402065 0.000000 31 C 3.718242 3.718394 2.452914 2.452784 1.428583 32 H 6.810520 6.141233 8.078477 7.520794 8.394486 33 H 5.709357 5.017958 6.821914 6.252668 7.061812 34 H 7.066490 6.556242 8.293581 7.862081 8.651043 35 H 6.254609 4.670292 7.192387 5.860026 7.028282 36 H 7.706254 6.351357 8.763579 7.593774 8.719504 37 H 6.540682 5.517449 7.632543 6.772243 7.738351 38 H 6.935439 5.327203 7.797781 6.402458 7.570005 39 H 8.813017 7.053230 9.703414 8.130201 9.404363 40 H 11.149525 10.261320 12.389634 11.593400 12.598769 41 H 11.224052 9.516192 12.161636 10.597756 11.881590 42 H 9.153066 8.578238 10.278553 9.768417 10.564424 43 H 2.917343 4.325189 4.254380 5.325442 5.300777 44 H 9.584472 8.219207 10.304837 9.042614 10.059967 45 H 1.084873 3.405087 2.129876 3.874965 3.388655 46 H 3.393626 1.084043 3.872976 2.146750 3.397665 47 H 2.146543 3.873722 1.084729 3.410500 2.159878 48 H 3.875043 2.148183 3.410697 1.084867 2.158720 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381490 3.252028 0.000000 34 H 10.014125 2.606464 1.778893 0.000000 35 H 8.269256 3.059448 4.266021 4.749275 0.000000 36 H 9.998241 2.496856 4.716648 4.527145 1.776035 37 H 9.046058 2.473920 4.854738 4.877666 1.774134 38 H 8.739747 4.034342 2.600872 3.460908 3.492457 39 H 10.554776 4.319087 4.530193 4.581198 3.546057 40 H 13.957565 4.494114 6.149619 4.650796 6.438521 41 H 13.027966 5.806031 6.602120 6.116139 5.556479 42 H 11.838938 4.914935 3.580438 2.546755 6.846216 43 H 6.635110 5.143169 4.667358 5.397667 5.926759 44 H 11.042948 6.969127 4.766318 5.189951 7.122120 45 H 4.580846 6.844874 5.869606 7.053265 6.735386 46 H 4.596607 5.573743 4.579428 6.083214 3.784701 47 H 2.676158 8.956401 7.686300 9.113928 8.220960 48 H 2.676176 8.048883 6.772833 8.407856 6.061059 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990077 4.821994 0.000000 39 H 3.171073 4.711905 2.412321 0.000000 40 H 4.931741 6.133153 6.056529 4.951062 0.000000 41 H 4.521465 6.288571 4.768709 2.498583 4.300561 42 H 6.420221 7.187044 4.508455 5.357810 4.701315 43 H 6.815360 5.592262 6.667732 8.347323 9.354706 44 H 7.266288 8.338882 3.663034 4.661378 7.154434 45 H 8.031007 6.780689 7.434635 9.308017 11.178563 46 H 5.502066 4.871883 4.462736 6.051520 9.515943 47 H 9.757494 8.561575 8.811191 10.754039 13.285821 48 H 7.827288 7.163859 6.517957 8.116442 11.942948 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485510 7.610432 0.000000 44 H 5.807384 4.167794 9.291604 0.000000 45 H 11.655296 9.150605 2.249943 10.012089 0.000000 46 H 8.507405 8.071646 4.798729 7.528044 4.298428 47 H 13.207509 11.062211 4.700818 11.200027 2.451536 48 H 10.549655 10.208888 6.348175 9.061356 4.959802 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.479009 4.306658 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741138 0.0623084 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3388439803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000001 -0.000006 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2300 1769. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2403 954. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002565 0.000000705 -0.000003078 2 9 0.000000134 -0.000002340 -0.000000897 3 9 0.000000922 0.000001410 0.000000339 4 8 0.000001503 0.000000085 -0.000000087 5 7 0.000000727 -0.000002820 0.000004131 6 7 0.000001004 0.000002653 -0.000000683 7 7 0.000000119 -0.000001850 -0.000000066 8 7 -0.000001083 -0.000004081 0.000003648 9 7 -0.000000597 0.000002478 -0.000000352 10 6 0.000000547 0.000001418 0.000000756 11 6 -0.000000042 -0.000001588 -0.000000716 12 6 0.000000523 0.000000182 0.000001059 13 6 -0.000001524 0.000000419 -0.000003292 14 6 0.000000001 -0.000000621 -0.000005130 15 6 0.000001457 -0.000004831 0.000000228 16 6 -0.000002427 -0.000001673 0.000001455 17 6 -0.000000631 0.000001930 0.000000174 18 6 -0.000003564 -0.000001014 -0.000002191 19 6 0.000003090 -0.000000369 0.000001828 20 6 -0.000001056 0.000001919 0.000001257 21 6 -0.000000510 0.000001110 0.000003983 22 6 0.000002903 -0.000005388 -0.000001139 23 6 -0.000001373 0.000001882 -0.000003486 24 6 0.000001864 0.000000163 -0.000000373 25 6 0.000000180 0.000002697 0.000010551 26 6 0.000002111 -0.000001028 -0.000000902 27 6 -0.000000546 0.000002046 -0.000004285 28 6 -0.000001406 -0.000001550 0.000001837 29 6 -0.000000786 0.000001451 0.000000589 30 6 0.000000113 0.000001715 -0.000003082 31 6 -0.000000355 0.000001599 0.000000701 32 1 0.000000913 -0.000000723 -0.000002099 33 1 0.000000344 -0.000001592 0.000001527 34 1 0.000000200 -0.000002527 0.000000379 35 1 -0.000000149 0.000002407 -0.000002134 36 1 0.000000235 0.000001975 -0.000002619 37 1 -0.000000464 0.000001151 -0.000003852 38 1 -0.000000685 0.000002439 0.000002289 39 1 0.000000337 0.000002923 0.000001410 40 1 -0.000000264 -0.000001652 -0.000000845 41 1 -0.000000926 0.000003579 0.000000294 42 1 0.000000082 -0.000002542 0.000003285 43 1 0.000001283 -0.000004037 -0.000002541 44 1 -0.000000130 0.000000681 0.000005888 45 1 0.000000079 -0.000002770 -0.000001768 46 1 0.000000333 0.000001865 -0.000000213 47 1 0.000000593 -0.000001279 -0.000000988 48 1 -0.000000514 0.000003393 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010551 RMS 0.000002176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002877 RMS 0.000000716 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.75D-10 DEPred=-9.76D-10 R= 4.86D-01 Trust test= 4.86D-01 RLast= 5.58D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00200 0.00300 0.00352 0.00517 Eigenvalues --- 0.00532 0.00984 0.01299 0.01361 0.01492 Eigenvalues --- 0.01762 0.01795 0.01862 0.02048 0.02062 Eigenvalues --- 0.02125 0.02131 0.02156 0.02162 0.02172 Eigenvalues --- 0.02174 0.02185 0.02203 0.02208 0.02228 Eigenvalues --- 0.02236 0.02261 0.02267 0.02281 0.02460 Eigenvalues --- 0.02491 0.02508 0.02942 0.03773 0.03837 Eigenvalues --- 0.04588 0.04907 0.05056 0.05202 0.05487 Eigenvalues --- 0.05595 0.05683 0.05714 0.05926 0.06334 Eigenvalues --- 0.06972 0.08042 0.08957 0.09330 0.12345 Eigenvalues --- 0.14799 0.15145 0.15735 0.15980 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16017 Eigenvalues --- 0.16088 0.16111 0.16272 0.16329 0.17164 Eigenvalues --- 0.17817 0.18701 0.19503 0.21963 0.22017 Eigenvalues --- 0.22514 0.22768 0.23304 0.23550 0.24045 Eigenvalues --- 0.24326 0.24490 0.24848 0.24947 0.25005 Eigenvalues --- 0.25045 0.25484 0.25892 0.26335 0.26543 Eigenvalues --- 0.27692 0.28268 0.29250 0.30229 0.31181 Eigenvalues --- 0.32053 0.32687 0.33853 0.34293 0.34453 Eigenvalues --- 0.34474 0.34514 0.34668 0.34841 0.35219 Eigenvalues --- 0.35399 0.35401 0.35434 0.35485 0.35496 Eigenvalues --- 0.35579 0.35678 0.35877 0.36068 0.36225 Eigenvalues --- 0.37039 0.41150 0.41489 0.41931 0.42423 Eigenvalues --- 0.42655 0.43016 0.44653 0.45548 0.46415 Eigenvalues --- 0.46439 0.46900 0.47409 0.47472 0.47601 Eigenvalues --- 0.47797 0.48269 0.49283 0.51090 0.51878 Eigenvalues --- 0.53037 0.54134 0.55300 0.56537 0.61293 Eigenvalues --- 0.64151 0.66384 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.27840184D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06878 0.93122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021463 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30698 -0.00000 0.00000 -0.00001 -0.00001 3.30697 R2 3.23523 0.00000 -0.00001 0.00001 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00001 0.00001 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00001 0.00001 0.00000 2.55384 R8 2.73978 -0.00000 -0.00001 0.00000 -0.00000 2.73978 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45477 0.00000 0.00000 -0.00001 -0.00000 2.45477 R11 2.60330 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00001 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95196 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90090 0.00000 -0.00001 0.00001 0.00001 2.90091 R19 2.89347 0.00000 -0.00000 0.00001 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00001 0.00000 2.63800 R25 2.64011 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61792 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77843 R34 2.62128 0.00000 0.00001 -0.00000 0.00000 2.62128 R35 2.04740 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61971 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65274 0.00000 0.00000 -0.00000 0.00000 2.65274 R41 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00001 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86966 -0.00000 -0.00001 0.00001 -0.00000 1.86965 A3 2.09794 -0.00000 0.00001 -0.00001 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27459 0.00000 -0.00001 0.00001 0.00000 2.27459 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79361 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00001 0.00001 0.00000 1.79180 A9 1.87347 -0.00000 0.00000 -0.00001 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00001 -0.00001 0.00000 1.93155 A12 1.91908 -0.00000 -0.00001 0.00002 0.00000 1.91908 A13 1.90846 0.00000 -0.00001 0.00001 0.00000 1.90846 A14 1.92573 0.00000 0.00001 -0.00001 -0.00000 1.92573 A15 1.94257 -0.00000 0.00001 -0.00001 -0.00000 1.94256 A16 1.97254 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 -0.00002 0.00002 0.00000 1.85448 A18 1.92014 0.00000 -0.00001 0.00001 0.00001 1.92014 A19 1.89877 0.00000 0.00001 -0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00001 -0.00002 -0.00001 1.87153 A21 1.94721 0.00000 -0.00001 0.00001 0.00000 1.94721 A22 1.89193 0.00000 0.00001 -0.00001 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89611 -0.00000 -0.00001 0.00002 0.00000 1.89612 A25 1.94529 -0.00000 0.00001 -0.00001 -0.00000 1.94529 A26 1.90532 0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14815 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00001 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00001 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00001 0.00001 0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89617 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89055 0.00000 0.00000 0.00000 0.00000 1.89055 A36 1.98165 0.00000 0.00000 -0.00000 0.00000 1.98165 A37 2.10797 0.00000 0.00001 -0.00001 -0.00000 2.10797 A38 2.19319 -0.00000 -0.00001 0.00001 0.00000 2.19319 A39 2.08305 0.00000 -0.00001 0.00001 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15835 -0.00000 0.00000 -0.00001 -0.00000 2.15835 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00001 -0.00001 -0.00001 2.05661 A44 2.09196 0.00000 -0.00001 0.00001 0.00001 2.09197 A45 1.99992 0.00000 -0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 -0.00000 0.00001 0.00000 2.07765 A47 2.20562 -0.00000 0.00000 -0.00001 -0.00001 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00001 -0.00001 -0.00000 2.11039 A50 2.12407 -0.00000 -0.00001 0.00001 0.00000 2.12407 A51 2.06649 -0.00000 0.00000 -0.00000 -0.00000 2.06649 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09559 -0.00000 0.00000 -0.00000 -0.00000 2.09559 A54 1.92710 0.00000 0.00001 -0.00001 -0.00000 1.92710 A55 2.14406 0.00000 -0.00001 0.00002 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00001 -0.00000 2.21200 A57 1.92313 -0.00000 0.00001 -0.00001 -0.00000 1.92313 A58 2.10533 0.00000 -0.00001 0.00002 0.00001 2.10534 A59 2.25472 -0.00000 0.00001 -0.00001 -0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00001 0.00000 2.12923 A63 2.12549 -0.00000 0.00001 -0.00001 -0.00001 2.12549 A64 2.08606 0.00000 -0.00001 0.00001 0.00000 2.08606 A65 2.07164 0.00000 -0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00001 -0.00001 -0.00000 2.00196 A67 2.12295 -0.00000 -0.00001 0.00001 -0.00000 2.12295 A68 2.15826 -0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00001 -0.00001 -0.00000 2.10213 A71 2.07103 0.00000 -0.00001 0.00001 0.00000 2.07104 A72 2.11087 -0.00000 0.00000 -0.00001 -0.00000 2.11086 A73 2.07391 0.00000 -0.00001 0.00001 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09141 -0.00000 -0.00000 0.00000 0.00000 2.09141 A76 2.09847 0.00000 0.00000 -0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 -0.00000 0.00001 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00001 -0.00000 2.09964 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09189 0.00000 0.00000 -0.00001 -0.00000 2.09189 A82 2.09501 -0.00000 -0.00001 0.00001 0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14151 0.00000 0.00000 0.00000 0.00001 3.14151 A85 3.14155 -0.00000 0.00001 -0.00001 -0.00000 3.14154 D1 0.00711 -0.00000 -0.00007 0.00002 -0.00005 0.00706 D2 3.12090 -0.00000 -0.00002 0.00000 -0.00001 3.12089 D3 -0.00378 0.00000 0.00007 -0.00002 0.00004 -0.00373 D4 3.14003 0.00000 0.00005 0.00000 0.00005 3.14008 D5 -2.80442 0.00000 -0.00007 0.00008 0.00000 -2.80442 D6 -0.72515 -0.00000 -0.00009 0.00009 0.00000 -0.72515 D7 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0.00001 0.00001 0.00002 1.06214 D62 -1.02579 0.00000 0.00001 0.00001 0.00002 -1.02576 D63 1.92817 -0.00000 -0.00000 -0.00010 -0.00010 1.92807 D64 -1.24479 0.00000 0.00006 -0.00012 -0.00006 -1.24485 D65 -2.17183 -0.00000 0.00000 -0.00010 -0.00010 -2.17193 D66 0.93839 0.00000 0.00006 -0.00012 -0.00006 0.93833 D67 -0.10957 -0.00000 0.00001 -0.00011 -0.00010 -0.10967 D68 3.00065 0.00000 0.00007 -0.00013 -0.00006 3.00059 D69 -0.00116 -0.00000 0.00000 -0.00001 -0.00001 -0.00117 D70 3.14146 -0.00000 0.00001 -0.00002 -0.00001 3.14146 D71 3.13561 0.00000 -0.00002 0.00002 0.00000 3.13561 D72 -0.00495 0.00000 -0.00001 0.00001 0.00000 -0.00495 D73 3.14115 0.00000 -0.00001 0.00002 0.00001 3.14115 D74 0.00787 0.00000 -0.00001 0.00002 0.00001 0.00788 D75 0.00425 0.00000 0.00001 -0.00001 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00001 -0.00001 -0.00000 -3.12903 D77 -3.13847 -0.00000 0.00001 -0.00001 -0.00000 -3.13847 D78 0.00314 -0.00000 0.00001 -0.00001 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14082 -0.00000 0.00001 0.00000 0.00001 3.14083 D120 -0.00065 -0.00000 0.00001 0.00000 0.00001 -0.00065 D121 0.00018 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001446 0.000006 NO RMS Displacement 0.000215 0.000004 NO Predicted change in Energy=-5.269157D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715021 2.562896 2 9 0 -3.569140 -1.141912 1.732310 3 9 0 -7.010469 -1.112029 -1.437623 4 8 0 -0.873487 0.289557 -1.258815 5 7 0 -2.130183 2.040756 0.730055 6 7 0 1.550141 -1.017915 0.230139 7 7 0 -1.822808 2.742873 -0.383019 8 7 0 -3.484112 3.761723 0.750052 9 7 0 8.660277 0.931188 -1.670424 10 6 0 -1.561194 -0.210085 -0.138941 11 6 0 -0.886803 -1.562541 0.256348 12 6 0 -1.437753 0.801629 1.025191 13 6 0 -3.038173 -0.457741 -0.476156 14 6 0 -0.805398 -2.514167 -0.940408 15 6 0 0.478313 -1.383642 0.866423 16 6 0 -3.968965 -0.907086 0.462165 17 6 0 -3.519364 -0.243064 -1.770068 18 6 0 2.652048 -0.968843 1.055477 19 6 0 -5.304211 -1.134368 0.171258 20 6 0 -4.851057 -0.457104 -2.113401 21 6 0 -3.121568 2.659950 1.389459 22 6 0 2.404129 -1.316486 2.361223 23 6 0 -5.722502 -0.899729 -1.130314 24 6 0 3.948676 -0.565587 0.491675 25 6 0 -2.665042 3.762545 -0.327535 26 6 0 5.114078 -0.524544 1.273165 27 6 0 4.033058 -0.210018 -0.863113 28 6 0 6.325903 -0.140876 0.723267 29 6 0 5.239939 0.175288 -1.424891 30 6 0 6.396359 0.212320 -0.632990 31 6 0 7.644111 0.608511 -1.204827 32 1 0 -1.527225 -2.012066 1.021173 33 1 0 -0.379701 1.026529 1.181838 34 1 0 -1.858875 0.401616 1.947339 35 1 0 -0.152171 -2.101119 -1.710405 36 1 0 -1.796908 -2.678399 -1.369979 37 1 0 -0.404108 -3.480172 -0.623070 38 1 0 -1.071886 1.244867 -1.315700 39 1 0 -2.815584 0.094710 -2.522311 40 1 0 -5.989132 -1.481741 0.935496 41 1 0 -5.210971 -0.286963 -3.121818 42 1 0 -3.534997 2.283523 2.314799 43 1 0 3.087241 -1.361426 3.197299 44 1 0 -2.679294 4.528694 -1.090708 45 1 0 5.081657 -0.795595 2.323132 46 1 0 3.134232 -0.240205 -1.468380 47 1 0 7.219906 -0.113374 1.336976 48 1 0 5.293198 0.448353 -2.473479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436832 0.000000 3 F 8.752972 4.678901 0.000000 4 O 4.611301 4.273462 6.297536 0.000000 5 N 5.076292 3.633798 6.201296 2.932846 0.000000 6 N 2.562359 5.336565 8.722060 3.130566 4.811462 7 N 5.931090 4.755612 6.548609 2.772542 1.351436 8 N 7.156869 5.001769 6.401138 4.786110 2.189806 9 N 9.352732 12.862153 15.805100 9.564191 11.109791 10 C 3.861722 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090360 6.369599 2.392941 3.841112 12 C 3.672941 2.969879 6.386134 2.407757 1.449828 13 C 5.017722 2.372201 4.139039 2.420098 2.919226 14 C 3.916047 4.082251 6.380919 2.822568 5.029197 15 C 1.749976 4.146091 7.839915 3.023838 4.306895 16 C 5.229509 1.352136 3.591928 3.738410 3.484631 17 C 6.259453 3.616222 3.612953 2.746949 3.660091 18 C 2.538015 6.260291 9.979995 4.401013 5.659799 19 C 6.536638 2.333970 2.345275 4.868674 4.524171 20 C 7.405251 4.111176 2.355560 4.136288 4.661298 21 C 5.959637 3.843439 6.110955 4.205471 1.342036 22 C 1.712011 6.008822 10.154195 5.140702 5.872969 23 C 7.497735 3.590298 1.341033 4.994383 5.001218 24 C 3.979154 7.641261 11.141079 5.200840 6.618336 25 C 7.073222 5.395745 6.623934 4.017288 2.090246 26 C 4.702501 8.717238 12.437771 6.551688 7.704223 27 C 4.977126 8.086906 11.095187 4.947761 6.752014 28 C 6.077593 9.996605 13.545161 7.479648 8.732980 29 C 6.294649 9.450017 12.317867 6.116749 7.902054 30 C 6.767111 10.331493 13.496087 7.297142 8.826267 31 C 8.191695 11.722958 14.757071 8.523738 10.066375 32 H 2.767187 2.330729 6.076323 3.305025 4.107758 33 H 3.271518 3.895854 7.443258 2.596871 2.072909 34 H 3.416525 2.313812 6.347284 3.356035 2.059652 35 H 4.384819 4.944496 6.934620 2.537630 5.198414 36 H 4.784300 3.889189 5.444199 3.110277 5.176063 37 H 3.821173 4.586142 7.065097 3.851667 5.940616 38 H 5.208537 4.606882 6.390351 0.977352 2.436913 39 H 6.469768 4.494317 4.497758 2.325108 3.851590 40 H 6.938137 2.570361 2.609887 5.841431 5.228926 41 H 8.360940 5.195105 2.599122 4.755726 5.454031 42 H 5.867128 3.474776 6.139165 4.881625 2.131632 43 H 2.446141 6.819222 11.113436 6.186281 6.699526 44 H 8.006405 6.396642 7.120195 4.610800 3.131539 45 H 4.433269 8.677862 12.667396 7.033608 7.911600 46 H 4.909594 7.482826 10.182140 4.048009 6.144100 47 H 6.775662 10.845169 14.532697 8.509025 9.614198 48 H 7.118504 9.937738 12.445401 6.287180 8.240447 6 7 8 9 10 6 N 0.000000 7 N 5.088838 0.000000 8 N 6.961247 2.254293 0.000000 9 N 7.613486 10.716094 12.702630 0.000000 10 C 3.235617 2.974554 4.501464 10.398385 0.000000 11 C 2.497198 4.452133 5.944539 10.053749 1.562113 12 C 3.587528 2.428940 3.609078 10.452431 1.547257 13 C 4.676032 3.424867 4.416596 11.840994 1.535094 14 C 3.026138 5.383519 7.029933 10.099623 2.553894 15 C 1.299010 4.887166 6.495317 8.873475 2.558825 16 C 5.525092 4.317699 4.702737 12.939278 2.577692 17 C 5.504644 3.703785 4.731867 12.236521 2.548743 18 C 1.377603 5.989194 7.753967 6.865819 4.444521 19 C 6.855594 5.240266 5.255423 14.236054 3.867906 20 C 6.839739 4.733324 5.278863 13.589691 3.844829 21 C 6.057688 2.198939 1.324455 12.294851 3.606643 22 C 2.315158 6.471186 7.940747 7.774677 4.816506 23 C 7.399739 5.388377 5.502299 14.508904 4.333003 24 C 2.454785 6.709770 8.604574 5.395757 5.557223 25 C 6.397779 1.323695 1.353541 11.750862 4.127449 26 C 3.746060 7.844702 9.621570 4.833156 6.830241 27 C 2.830684 6.575805 8.653605 4.833762 5.640929 28 C 4.880602 8.714434 10.557812 3.511179 7.934387 29 C 4.216334 7.586856 9.679978 3.511464 6.932359 30 C 5.073884 8.603539 10.589371 2.591981 7.984057 31 C 6.468451 9.739272 11.730373 1.163398 9.302895 32 H 3.329303 4.966746 6.102422 10.940413 2.143398 33 H 2.968126 2.734442 4.159939 9.479751 2.160925 34 H 4.072497 3.303536 3.919848 11.136480 2.194392 35 H 2.799448 5.293131 7.178343 9.319642 2.833877 36 H 4.064520 5.510439 6.986870 11.066711 2.768319 37 H 3.257263 6.387223 7.988550 10.135093 3.502385 38 H 3.792734 1.917758 4.052250 9.743676 1.934185 39 H 5.279533 3.546116 4.960068 11.537798 2.710506 40 H 7.586389 6.078165 5.814071 15.073759 4.730555 41 H 7.581725 5.306654 5.862191 14.000070 4.714270 42 H 6.411235 3.228129 2.153160 12.900989 4.016817 43 H 3.359273 7.332976 8.684374 7.746582 5.836441 44 H 7.099129 2.103224 2.150436 11.910666 4.961051 45 H 4.111162 8.216791 9.829351 5.633541 7.108594 46 H 2.449315 5.886340 8.046077 5.652446 4.880097 47 H 5.847181 9.637801 11.398985 3.494314 8.904797 48 H 4.844582 7.763530 9.920220 3.495031 7.270922 11 12 13 14 15 11 C 0.000000 12 C 2.546363 0.000000 13 C 2.526963 2.530099 0.000000 14 C 1.531158 3.906143 3.070782 0.000000 15 C 1.505901 2.910657 3.876273 2.488099 0.000000 16 C 3.157800 3.105437 1.395969 3.815504 4.490970 17 C 3.574600 3.638401 1.397082 3.634813 4.922746 18 C 3.676214 4.456676 5.914875 4.280831 2.221019 19 C 4.438927 4.407583 2.451917 4.835180 5.829493 20 C 4.749002 4.804770 2.442769 4.687727 6.175760 21 C 4.909944 2.534025 3.634209 6.128981 5.439058 22 C 3.914239 4.586005 6.197323 4.757758 2.438791 23 C 5.074066 5.089194 2.798017 5.178841 6.532323 24 C 4.942787 5.582788 7.054388 5.333764 3.585117 25 C 5.644431 3.478956 4.239355 6.575029 6.147313 26 C 6.174295 6.689298 8.338093 6.625609 4.732209 27 C 5.223748 5.875277 7.086142 5.359639 4.123699 28 C 7.366293 7.826482 9.445896 7.697777 5.979905 29 C 6.586622 7.140502 8.356313 6.634305 5.509398 30 C 7.548874 8.029331 9.459597 7.706721 6.310198 31 C 8.923283 9.353636 10.760067 9.011949 7.720583 32 H 1.094153 2.815120 2.634556 2.149637 2.107380 33 H 2.795884 1.092974 3.466912 4.149901 2.577712 34 H 2.768084 1.089822 2.828881 4.236825 3.133365 35 H 2.167457 4.190722 3.543031 1.090968 2.748150 36 H 2.172181 4.239861 2.696475 1.092976 3.443040 37 H 2.164181 4.703084 4.011854 1.093115 2.718951 38 H 3.222908 2.410413 2.733129 3.787110 3.751512 39 H 3.766647 3.870778 2.131079 3.653698 4.951647 40 H 5.147964 5.092826 3.427753 5.608566 6.468558 41 H 5.633608 5.711383 3.427790 5.397042 7.033970 42 H 5.103172 2.873593 3.943450 6.408192 5.626061 43 H 4.947996 5.465568 7.199418 5.796729 3.498569 44 H 6.490819 4.462003 5.036964 7.289442 6.982590 45 H 6.362572 6.836555 8.595453 6.947057 4.864008 46 H 4.570775 5.310965 6.255431 4.579339 3.716538 47 H 8.305816 8.711458 10.422775 8.680772 6.876342 48 H 7.048976 7.594155 8.615223 6.951238 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371904 0.000000 18 C 6.647830 6.826185 0.000000 19 C 1.385340 2.783676 8.006954 0.000000 20 C 2.759368 1.391796 8.160898 2.425635 0.000000 21 C 3.781759 4.309100 6.827468 4.543655 4.997718 22 C 6.662608 7.301203 1.373787 8.015461 8.567293 23 C 2.368742 2.386275 8.655377 1.387124 1.386288 24 C 7.925056 7.809681 1.470283 9.275888 9.177880 25 C 4.912158 4.342312 7.250532 5.585139 5.076752 26 C 9.127197 9.158429 2.511251 10.494134 10.525079 27 C 8.140923 7.606756 2.482739 9.439753 8.975063 28 C 10.326643 10.156596 3.780622 11.685516 11.535645 29 C 9.462369 8.776079 3.762771 10.744394 10.134208 30 C 10.482956 9.991090 4.273866 11.805242 11.364159 31 C 11.829599 11.210167 5.702430 13.137362 12.573394 32 H 2.737802 3.858628 4.307647 3.969676 4.826108 33 H 4.140002 4.492561 3.631663 5.471888 5.749156 34 H 2.893255 4.122130 4.798125 4.169419 5.116656 35 H 4.551229 3.846286 4.098269 5.569451 4.994469 36 H 3.348451 3.009615 5.347769 4.130450 3.848980 37 H 4.528433 4.636733 4.297021 5.490425 5.579909 38 H 4.023030 2.900093 4.938693 5.077833 4.220801 39 H 3.352757 1.084097 6.620175 3.867714 2.148221 40 H 2.152985 3.867059 8.657220 1.083440 3.411872 41 H 3.843445 2.165800 8.929828 3.401638 1.084154 42 H 3.714912 4.803127 7.102345 4.405323 5.371407 43 H 7.581387 8.341026 2.220566 8.923282 9.593639 44 H 5.798480 4.892537 7.953127 6.368126 5.533591 45 H 9.240638 9.541339 2.745899 10.611861 10.883759 46 H 7.391017 6.660433 2.670818 8.642642 8.014233 47 H 11.251049 11.180451 4.655792 12.619622 12.559116 48 H 9.810346 8.867587 4.630081 11.036518 10.190948 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077936 8.854753 0.000000 24 C 7.822943 2.538639 9.811940 0.000000 25 C 2.090981 7.663059 5.632878 7.946388 0.000000 26 C 8.830651 3.025701 11.106257 1.403772 9.025303 27 C 8.031156 3.778098 9.783560 1.403210 7.805936 28 C 9.876393 4.409679 12.213750 2.425948 9.857889 29 C 9.165638 4.960027 11.018964 2.426825 8.749933 30 C 10.033550 5.219240 12.179933 2.803777 9.736857 31 C 11.262262 6.624179 13.451642 4.232359 10.816478 32 H 4.950283 4.211308 4.844227 5.688424 6.038193 33 H 3.198282 3.824968 6.132051 4.663261 3.871276 34 H 2.646828 4.614799 5.108137 6.064823 4.137729 35 H 6.410480 4.871188 5.727864 4.901425 6.527589 36 H 6.153632 5.781469 4.316409 6.398552 6.582257 37 H 7.009704 4.633976 5.933068 5.355762 7.593162 38 H 3.677165 5.671241 5.124636 5.634748 3.138999 39 H 4.687859 7.285999 3.372942 7.434737 4.276998 40 H 5.057925 8.515094 2.162730 9.989811 6.336194 41 H 5.779405 9.439990 2.145515 9.850588 5.539702 42 H 1.081146 6.945174 5.175624 8.212586 3.150597 43 H 7.615055 1.080595 9.826138 2.948870 8.471617 44 H 3.136724 8.480751 6.223380 8.507973 1.081490 45 H 8.950164 2.727992 11.343148 2.165823 9.370914 46 H 7.464126 4.044415 8.887688 2.147325 7.138285 47 H 10.707015 5.068360 13.198932 3.408809 10.747351 48 H 9.519545 5.902180 11.178867 3.409978 8.883836 26 27 28 29 30 26 C 0.000000 27 C 2.414791 0.000000 28 C 1.384958 2.789000 0.000000 29 C 2.790182 1.385864 2.427727 0.000000 30 C 2.412601 2.411746 1.403263 1.402064 0.000000 31 C 3.718242 3.718395 2.452917 2.452784 1.428583 32 H 6.810517 6.141226 8.078473 7.520789 8.394483 33 H 5.709271 5.018297 6.821894 6.252999 7.061977 34 H 7.066424 6.556493 8.293565 7.862335 8.651174 35 H 6.254652 4.670151 7.192410 5.859898 7.028234 36 H 7.706298 6.351246 8.763605 7.593666 8.719463 37 H 6.540781 5.517243 7.632599 6.772043 7.738278 38 H 6.935359 5.327474 7.797753 6.402739 7.570134 39 H 8.812982 7.053346 9.703405 8.130331 9.404428 40 H 11.149507 10.261411 12.389634 11.593498 12.598824 41 H 11.224035 9.516288 12.161640 10.597866 11.881652 42 H 9.152964 8.578597 10.278523 9.768800 10.564619 43 H 2.917316 4.325189 4.254352 5.325434 5.300760 44 H 9.584350 8.219663 10.304803 9.043123 10.060222 45 H 1.084874 3.405088 2.129876 3.874964 3.388657 46 H 3.393628 1.084042 3.872976 2.146748 3.397665 47 H 2.146543 3.873724 1.084729 3.410499 2.159878 48 H 3.875043 2.148182 3.410697 1.084868 2.158720 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381674 3.252029 0.000000 34 H 10.014274 2.606461 1.778894 0.000000 35 H 8.269203 3.059448 4.266032 4.749275 0.000000 36 H 9.998194 2.496865 4.716645 4.527133 1.776035 37 H 9.045971 2.473916 4.854754 4.877666 1.774135 38 H 8.739900 4.034344 2.600863 3.460903 3.492463 39 H 10.554855 4.319103 4.530180 4.581185 3.546072 40 H 13.957630 4.494129 6.149619 4.650794 6.438519 41 H 13.028041 5.806060 6.602113 6.116130 5.556501 42 H 11.839168 4.914947 3.580437 2.546760 6.846231 43 H 6.635091 5.143167 4.667344 5.397664 5.926762 44 H 11.043258 6.969135 4.766314 5.189951 7.122134 45 H 4.580849 6.844869 5.869337 7.053050 6.735487 46 H 4.596606 5.573738 4.579956 6.083599 3.784445 47 H 2.676160 8.956399 7.686187 9.113837 8.221022 48 H 2.676176 8.048878 6.773287 8.408208 6.060870 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990065 4.821997 0.000000 39 H 3.171073 4.711912 2.412313 0.000000 40 H 4.931728 6.133135 6.056532 4.951063 0.000000 41 H 4.521474 6.288581 4.768710 2.498592 4.300561 42 H 6.420219 7.187052 4.508464 5.357807 4.701326 43 H 6.815377 5.592300 6.667704 8.347312 9.354719 44 H 7.266277 8.338890 3.663045 4.661359 7.154429 45 H 8.031108 6.780906 7.434426 9.307921 11.178493 46 H 5.501874 4.871528 4.463203 6.051715 9.516081 47 H 9.757556 8.561700 8.811092 10.753998 13.285793 48 H 7.827126 7.163562 6.518373 8.116637 11.943087 41 42 43 44 45 41 H 0.000000 42 H 6.242844 0.000000 43 H 10.485516 7.610421 0.000000 44 H 5.807353 4.167793 9.291580 0.000000 45 H 11.655230 9.150288 2.249895 10.011729 0.000000 46 H 8.507553 8.072191 4.798740 7.528752 4.298429 47 H 13.207486 11.062061 4.700783 11.199849 2.451538 48 H 10.549816 10.209432 6.348171 9.062112 4.959802 46 47 48 46 H 0.000000 47 H 4.957705 0.000000 48 H 2.479006 4.306659 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741177 0.0623070 0.0594989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3357667823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000002 -0.000006 0.000001 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1023. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2390 2250. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000020 -0.000003619 -0.000002428 2 9 0.000000396 -0.000002265 -0.000001175 3 9 0.000000816 0.000001403 0.000000211 4 8 0.000000707 0.000000648 0.000000113 5 7 0.000000559 -0.000002597 0.000002456 6 7 0.000001216 0.000000292 -0.000002329 7 7 0.000001822 -0.000000101 0.000003036 8 7 -0.000000449 -0.000000658 0.000006249 9 7 0.000000775 0.000002773 -0.000000767 10 6 0.000000011 0.000001507 -0.000000325 11 6 -0.000000217 -0.000001003 -0.000000757 12 6 0.000000080 -0.000000556 0.000002069 13 6 -0.000000490 0.000000238 -0.000000630 14 6 0.000000288 0.000000368 -0.000003736 15 6 0.000000025 -0.000001254 -0.000000235 16 6 -0.000001568 -0.000001254 0.000000076 17 6 -0.000000616 0.000001738 0.000000009 18 6 -0.000001542 -0.000002210 -0.000002142 19 6 0.000002601 -0.000000501 0.000001588 20 6 -0.000000194 0.000002316 0.000000635 21 6 -0.000000964 -0.000000097 0.000003258 22 6 0.000000811 -0.000002220 -0.000001165 23 6 -0.000001833 0.000001487 -0.000002348 24 6 0.000000769 -0.000000145 -0.000000919 25 6 -0.000001733 -0.000000759 0.000006956 26 6 0.000001108 -0.000001425 -0.000000315 27 6 -0.000000144 0.000001747 -0.000002584 28 6 0.000000550 -0.000000970 0.000000567 29 6 -0.000000574 0.000001966 -0.000000686 30 6 0.000000156 0.000001381 -0.000001932 31 6 -0.000002302 0.000001191 0.000001298 32 1 0.000000220 -0.000000697 -0.000002424 33 1 0.000000106 -0.000001673 0.000001433 34 1 0.000000407 -0.000002311 0.000000510 35 1 -0.000000055 0.000002206 -0.000002468 36 1 0.000000189 0.000001863 -0.000002621 37 1 -0.000000250 0.000001036 -0.000003838 38 1 -0.000000579 0.000001695 0.000001996 39 1 -0.000000208 0.000002909 0.000000979 40 1 -0.000000306 -0.000001535 -0.000001007 41 1 -0.000000722 0.000003565 0.000000355 42 1 0.000000450 -0.000002915 0.000003028 43 1 0.000000488 -0.000003770 -0.000002160 44 1 -0.000000069 0.000000828 0.000006038 45 1 0.000000489 -0.000002461 -0.000002156 46 1 0.000000041 0.000001904 -0.000000323 47 1 0.000000221 -0.000001334 -0.000001151 48 1 -0.000000504 0.000003271 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006956 RMS 0.000001821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001705 RMS 0.000000422 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -4.17D-10 DEPred=-5.27D-10 R= 7.91D-01 Trust test= 7.91D-01 RLast= 6.72D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00214 0.00291 0.00341 0.00520 Eigenvalues --- 0.00567 0.00987 0.01337 0.01363 0.01491 Eigenvalues --- 0.01770 0.01797 0.01882 0.02050 0.02062 Eigenvalues --- 0.02126 0.02132 0.02156 0.02163 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02460 Eigenvalues --- 0.02503 0.02511 0.02927 0.03831 0.04104 Eigenvalues --- 0.04684 0.04926 0.05069 0.05295 0.05509 Eigenvalues --- 0.05594 0.05684 0.05748 0.05935 0.06453 Eigenvalues --- 0.06879 0.08144 0.08939 0.09336 0.12439 Eigenvalues --- 0.14502 0.15165 0.15716 0.15978 0.16001 Eigenvalues --- 0.16004 0.16004 0.16008 0.16011 0.16030 Eigenvalues --- 0.16065 0.16092 0.16282 0.16388 0.17227 Eigenvalues --- 0.17853 0.18655 0.19603 0.21622 0.22019 Eigenvalues --- 0.22478 0.22812 0.23351 0.23611 0.24058 Eigenvalues --- 0.24301 0.24496 0.24805 0.24933 0.24994 Eigenvalues --- 0.25090 0.25476 0.25890 0.26178 0.26466 Eigenvalues --- 0.27714 0.28282 0.29259 0.30484 0.30839 Eigenvalues --- 0.31850 0.32728 0.33965 0.34329 0.34455 Eigenvalues --- 0.34474 0.34511 0.34601 0.34850 0.35247 Eigenvalues --- 0.35398 0.35403 0.35473 0.35481 0.35501 Eigenvalues --- 0.35555 0.35623 0.35881 0.35919 0.36439 Eigenvalues --- 0.37165 0.41180 0.41479 0.41835 0.42514 Eigenvalues --- 0.42690 0.43108 0.44658 0.45549 0.45862 Eigenvalues --- 0.46457 0.46835 0.47282 0.47512 0.47539 Eigenvalues --- 0.48048 0.48281 0.49264 0.49970 0.51924 Eigenvalues --- 0.53081 0.53559 0.55240 0.56553 0.61505 Eigenvalues --- 0.64281 0.66158 1.26806 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.14350821D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38497 0.61503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00014738 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 3.30697 -0.00000 0.00000 -0.00001 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00001 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73978 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45477 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00001 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27459 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79180 -0.00000 -0.00000 0.00000 -0.00000 1.79180 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87347 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91908 -0.00000 -0.00000 -0.00000 -0.00001 1.91907 A13 1.90846 0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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3.14042 0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00001 -0.00000 -0.00001 3.14082 D120 -0.00065 -0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00018 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000990 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-1.189440D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715088 2.562915 2 9 0 -3.569139 -1.141822 1.732346 3 9 0 -7.010482 -1.112008 -1.437572 4 8 0 -0.873469 0.289476 -1.258848 5 7 0 -2.130119 2.040761 0.729982 6 7 0 1.550123 -1.017934 0.230166 7 7 0 -1.822733 2.742843 -0.383111 8 7 0 -3.484032 3.761743 0.749928 9 7 0 8.660196 0.931378 -1.670395 10 6 0 -1.561182 -0.210114 -0.138954 11 6 0 -0.886817 -1.562571 0.256380 12 6 0 -1.437711 0.801631 1.025148 13 6 0 -3.038170 -0.457755 -0.476153 14 6 0 -0.805423 -2.514238 -0.940346 15 6 0 0.478302 -1.383678 0.866452 16 6 0 -3.968966 -0.907043 0.462193 17 6 0 -3.519363 -0.243124 -1.770072 18 6 0 2.652037 -0.968880 1.055495 19 6 0 -5.304217 -1.134311 0.171302 20 6 0 -4.851061 -0.457153 -2.113390 21 6 0 -3.121502 2.659985 1.389365 22 6 0 2.404130 -1.316547 2.361237 23 6 0 -5.722511 -0.899718 -1.130280 24 6 0 3.948655 -0.565590 0.491692 25 6 0 -2.664958 3.762525 -0.327656 26 6 0 5.114109 -0.524774 1.273120 27 6 0 4.032971 -0.209755 -0.863031 28 6 0 6.325919 -0.141057 0.723225 29 6 0 5.239838 0.175601 -1.424805 30 6 0 6.396307 0.212413 -0.632966 31 6 0 7.644043 0.608657 -1.204798 32 1 0 -1.527252 -2.012057 1.021217 33 1 0 -0.379652 1.026513 1.181776 34 1 0 -1.858831 0.401654 1.947311 35 1 0 -0.152165 -2.101235 -1.710342 36 1 0 -1.796931 -2.678443 -1.369932 37 1 0 -0.404177 -3.480247 -0.622969 38 1 0 -1.071854 1.244788 -1.315763 39 1 0 -2.815577 0.094604 -2.522329 40 1 0 -5.989144 -1.481637 0.935554 41 1 0 -5.210978 -0.287049 -3.121813 42 1 0 -3.534936 2.283591 2.314716 43 1 0 3.087247 -1.361484 3.197309 44 1 0 -2.679198 4.528651 -1.090852 45 1 0 5.081741 -0.796056 2.323028 46 1 0 3.134105 -0.239774 -1.468245 47 1 0 7.219965 -0.113733 1.336881 48 1 0 5.293048 0.448877 -2.473341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436849 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611332 4.273463 6.297541 0.000000 5 N 5.076343 3.633778 6.201305 2.932851 0.000000 6 N 2.562359 5.336548 8.722050 3.130540 4.811405 7 N 5.931141 4.755598 6.548626 2.772548 1.351437 8 N 7.156925 5.001733 6.401129 4.786111 2.189807 9 N 9.352730 12.862092 15.805055 9.564109 11.109610 10 C 3.861752 2.898574 5.674036 1.405952 2.478947 11 C 2.833223 3.090365 6.369596 2.392942 3.841107 12 C 3.672990 2.969870 6.386140 2.407760 1.449826 13 C 5.017743 2.372202 4.139038 2.420102 2.919230 14 C 3.916020 4.082271 6.380927 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023843 4.306886 16 C 5.229525 1.352136 3.591926 3.738414 3.484626 17 C 6.259470 3.616222 3.612953 2.746956 3.660109 18 C 2.538015 6.260276 9.979986 4.401004 5.659763 19 C 6.536646 2.333969 2.345274 4.868677 4.524168 20 C 7.405264 4.111178 2.355560 4.136295 4.661316 21 C 5.959692 3.843403 6.110947 4.205472 1.342037 22 C 1.712013 6.008824 10.154196 5.140718 5.872983 23 C 7.497745 3.590300 1.341031 4.994388 5.001227 24 C 3.979156 7.641236 11.141065 5.200809 6.618259 25 C 7.073275 5.395718 6.623938 4.017290 2.090245 26 C 4.702505 8.717249 12.437781 6.551714 7.704273 27 C 4.977125 8.086829 11.095135 4.947632 6.751755 28 C 6.077596 9.996601 13.545161 7.479650 8.732981 29 C 6.294648 9.449935 12.317810 6.116620 7.901785 30 C 6.767109 10.331446 13.496054 7.297076 8.826122 31 C 8.191693 11.722902 14.757032 8.523662 10.066208 32 H 2.767188 2.330733 6.076310 3.305023 4.107749 33 H 3.271578 3.895848 7.443263 2.596868 2.072909 34 H 3.416566 2.313802 6.347292 3.356036 2.059651 35 H 4.384779 4.944521 6.934658 2.537642 5.198425 36 H 4.784286 3.889223 5.444208 3.110252 5.176055 37 H 3.821130 4.586145 7.065082 3.851673 5.940613 38 H 5.208580 4.606876 6.390354 0.977352 2.436919 39 H 6.469783 4.494315 4.497759 2.325112 3.851612 40 H 6.938147 2.570365 2.609882 5.841436 5.228922 41 H 8.360952 5.195106 2.599122 4.755734 5.454055 42 H 5.867180 3.474734 6.139151 4.881625 2.131633 43 H 2.446144 6.819226 11.113438 6.186298 6.699544 44 H 8.006457 6.396616 7.120201 4.610800 3.131536 45 H 4.433274 8.677913 12.667430 7.033686 7.911779 46 H 4.909586 7.482710 10.182061 4.047790 6.143704 47 H 6.775668 10.845189 14.532713 8.509057 9.614273 48 H 7.118502 9.937629 12.445321 6.286997 8.240072 6 7 8 9 10 6 N 0.000000 7 N 5.088783 0.000000 8 N 6.961192 2.254296 0.000000 9 N 7.613480 10.715890 12.702409 0.000000 10 C 3.235591 2.974555 4.501457 10.398312 0.000000 11 C 2.497197 4.452132 5.944530 10.053740 1.562113 12 C 3.587474 2.428937 3.609077 10.452296 1.547258 13 C 4.676016 3.424875 4.416587 11.840932 1.535097 14 C 3.026157 5.383523 7.029930 10.099662 2.553896 15 C 1.299011 4.887161 6.495308 8.873469 2.558826 16 C 5.525078 4.317698 4.702714 12.939221 2.577695 17 C 5.504632 3.703810 4.731872 12.236463 2.548746 18 C 1.377602 5.989160 7.753935 6.865816 4.444508 19 C 6.855581 5.240269 5.255400 14.236001 3.867907 20 C 6.839729 4.733351 5.278868 13.589641 3.844832 21 C 6.057633 2.198940 1.324454 12.294658 3.606636 22 C 2.315159 6.471203 7.940768 7.774676 4.816518 23 C 7.399729 5.388393 5.502290 14.508855 4.333005 24 C 2.454784 6.709689 8.604495 5.395752 5.557193 25 C 6.397724 1.323696 1.353540 11.750636 4.127444 26 C 3.746058 7.844756 9.621642 4.833155 6.830262 27 C 2.830683 6.575517 8.653310 4.833759 5.640819 28 C 4.880599 8.714436 10.557827 3.511179 7.934387 29 C 4.216331 7.586552 9.679658 3.511461 6.932248 30 C 5.073879 8.603379 10.589204 2.591980 7.983998 31 C 6.468445 9.739085 11.730173 1.163398 9.302827 32 H 3.329306 4.966741 6.102405 10.940414 2.143395 33 H 2.968057 2.734436 4.159946 9.479598 2.160923 34 H 4.072442 3.303534 3.919848 11.136351 2.194392 35 H 2.799446 5.293149 7.178355 9.319659 2.833889 36 H 4.064527 5.510429 6.986853 11.066733 2.768309 37 H 3.257317 6.387227 7.988540 10.135205 3.502384 38 H 3.792700 1.917767 4.052253 9.743550 1.934183 39 H 5.279518 3.546148 4.960082 11.537735 2.710505 40 H 7.586379 6.078165 5.814042 15.073711 4.730559 41 H 7.581718 5.306688 5.862205 14.000023 4.714274 42 H 6.411181 3.228130 2.153158 12.900807 4.016810 43 H 3.359273 7.332995 8.684402 7.746581 5.836455 44 H 7.099074 2.103221 2.150437 11.910419 4.961045 45 H 4.111158 8.216979 9.829579 5.633542 7.108664 46 H 2.449313 5.885895 8.045630 5.652445 4.879920 47 H 5.847179 9.637883 11.399095 3.494314 8.904826 48 H 4.844581 7.763097 9.919762 3.495027 7.270770 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530105 0.000000 14 C 1.531159 3.906142 3.070790 0.000000 15 C 1.505902 2.910647 3.876274 2.488099 0.000000 16 C 3.157803 3.105437 1.395970 3.815520 4.490969 17 C 3.574597 3.638412 1.397082 3.634813 4.922748 18 C 3.676212 4.456643 5.914867 4.280834 2.221017 19 C 4.438927 4.407584 2.451916 4.835194 5.829489 20 C 4.749000 4.804781 2.442769 4.687731 6.175761 21 C 4.909934 2.534025 3.634199 6.128977 5.439047 22 C 3.914240 4.586017 6.197333 4.757746 2.438791 23 C 5.074065 5.089201 2.798017 5.178851 6.532322 24 C 4.942786 5.582724 7.054366 5.333782 3.585117 25 C 5.644425 3.478952 4.239352 6.575029 6.147307 26 C 6.174293 6.689334 8.338111 6.625576 4.732209 27 C 5.223745 5.875073 7.086058 5.359727 4.123697 28 C 7.366289 7.826479 9.445897 7.697760 5.979904 29 C 6.586617 7.140297 8.356225 6.634389 5.509395 30 C 7.548868 8.029219 9.459550 7.706753 6.310194 31 C 8.923276 9.353510 10.760011 9.011986 7.720578 32 H 1.094152 2.815115 2.634548 2.149640 2.107382 33 H 2.795878 1.092974 3.466915 4.149892 2.577700 34 H 2.768075 1.089821 2.828887 4.236821 3.133346 35 H 2.167457 4.190724 3.543060 1.090968 2.748135 36 H 2.172181 4.239855 2.696474 1.092976 3.443039 37 H 2.164180 4.703080 4.011848 1.093115 2.718960 38 H 3.222909 2.410416 2.733130 3.787109 3.751517 39 H 3.766639 3.870788 2.131076 3.653689 4.951646 40 H 5.147968 5.092827 3.427754 5.608585 6.468557 41 H 5.633606 5.711397 3.427791 5.397044 7.033972 42 H 5.103160 2.873594 3.943438 6.408185 5.626047 43 H 4.947998 5.465583 7.199430 5.796716 3.498569 44 H 6.490813 4.461997 5.036959 7.289442 6.982584 45 H 6.362567 6.836691 8.595511 6.946975 4.864007 46 H 4.570770 5.310653 6.255297 4.579492 3.716533 47 H 8.305813 8.711510 10.422801 8.680728 6.876342 48 H 7.048973 7.593877 8.615099 6.951364 6.139564 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647820 6.826179 0.000000 19 C 1.385338 2.783675 8.006943 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781736 4.309104 6.827435 4.543633 4.997721 22 C 6.662613 7.301213 1.373788 8.015462 8.567301 23 C 2.368743 2.386275 8.655370 1.387126 1.386287 24 C 7.925036 7.809664 1.470285 9.275869 9.177866 25 C 4.912144 4.342326 7.250499 5.585127 5.076768 26 C 9.127211 9.158448 2.511253 10.494144 10.525096 27 C 8.140850 7.606680 2.482739 9.439689 8.975001 28 C 10.326642 10.156600 3.780623 11.685514 11.535649 29 C 9.462291 8.775998 3.762770 10.744325 10.134139 30 C 10.482913 9.991048 4.273865 11.805201 11.364123 31 C 11.829548 11.210116 5.702427 13.137314 12.573350 32 H 2.737797 3.858616 4.307649 3.969667 4.826096 33 H 4.140002 4.492568 3.631622 5.471888 5.749164 34 H 2.893257 4.122140 4.798085 4.169422 5.116668 35 H 4.551261 3.846318 4.098247 5.569485 4.994505 36 H 3.348474 3.009595 5.347768 4.130472 3.848970 37 H 4.528430 4.636721 4.297052 5.490416 5.579895 38 H 4.023029 2.900100 4.938679 5.077831 4.220808 39 H 3.352756 1.084097 6.620168 3.867714 2.148223 40 H 2.152986 3.867059 8.657212 1.083440 3.411871 41 H 3.843447 2.165802 8.929826 3.401639 1.084155 42 H 3.714884 4.803126 7.102312 4.405296 5.371404 43 H 7.581394 8.341037 2.220566 8.923284 9.593649 44 H 5.798466 4.892551 7.953094 6.368115 5.533607 45 H 9.240688 9.541393 2.745900 10.611901 10.883805 46 H 7.390904 6.660311 2.670815 8.642545 8.014134 47 H 11.251071 11.180477 4.655794 12.619639 12.559139 48 H 9.810238 8.867470 4.630081 11.036423 10.190849 21 22 23 24 25 21 C 0.000000 22 C 6.876769 0.000000 23 C 5.077927 8.854757 0.000000 24 C 7.822869 2.538640 9.811926 0.000000 25 C 2.090978 7.663079 5.632881 7.946307 0.000000 26 C 8.830713 3.025705 11.106270 1.403772 9.025370 27 C 8.030889 3.778097 9.783501 1.403212 7.805632 28 C 9.876403 4.409682 12.213751 2.425947 9.857900 29 C 9.165354 4.960026 11.018899 2.426825 8.749604 30 C 10.033400 5.219239 12.179898 2.803773 9.736685 31 C 11.262086 6.624176 13.451599 4.232355 10.816274 32 H 4.950266 4.211312 4.844216 5.688429 6.038181 33 H 3.198291 3.824984 6.132056 4.663181 3.871275 34 H 2.646829 4.614800 5.108146 6.064757 4.137726 35 H 6.410488 4.871153 5.727902 4.901417 6.527605 36 H 6.153619 5.781462 4.316418 6.398559 6.582240 37 H 7.009692 4.633969 5.933056 5.355824 7.593160 38 H 3.677168 5.671264 5.124638 5.634703 3.139003 39 H 4.687870 7.286008 3.372942 7.434717 4.277023 40 H 5.057900 8.515097 2.162729 9.989796 6.336178 41 H 5.779416 9.439999 2.145514 9.850579 5.539728 42 H 1.081145 6.945190 5.175610 8.212514 3.150594 43 H 7.615080 1.080595 9.826143 2.948870 8.471642 44 H 3.136722 8.480771 6.223383 8.507889 1.081489 45 H 8.950370 2.727998 11.343189 2.165823 9.371133 46 H 7.463723 4.044409 8.887597 2.147325 7.137820 47 H 10.707110 5.068366 13.198952 3.408810 10.747454 48 H 9.519146 5.902178 11.178776 3.409978 8.883360 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452916 2.452783 1.428582 32 H 6.810517 6.141234 8.078473 7.520796 8.394485 33 H 5.709313 5.018052 6.821890 6.252758 7.061846 34 H 7.066449 6.556308 8.293555 7.862148 8.651066 35 H 6.254592 4.670225 7.192366 5.859967 7.028243 36 H 7.706263 6.351309 8.763580 7.593728 8.719480 37 H 6.540753 5.517430 7.632603 6.772228 7.738374 38 H 6.935402 5.327279 7.797762 6.402539 7.570036 39 H 8.813001 7.053263 9.703407 8.130242 9.404381 40 H 11.149519 10.261354 12.389634 11.593437 12.598789 41 H 11.224053 9.516232 12.161646 10.597804 11.881621 42 H 9.153023 8.578349 10.278533 9.768536 10.564478 43 H 2.917320 4.325186 4.254354 5.325431 5.300758 44 H 9.584420 8.219343 10.304814 9.042770 10.060038 45 H 1.084873 3.405090 2.129876 3.874966 3.388657 46 H 3.393630 1.084041 3.872979 2.146750 3.397665 47 H 2.146543 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381529 3.252026 0.000000 34 H 10.014153 2.606452 1.778894 0.000000 35 H 8.269217 3.059449 4.266018 4.749272 0.000000 36 H 9.998215 2.496877 4.716630 4.527133 1.776036 37 H 9.046077 2.473909 4.854750 4.877654 1.774137 38 H 8.739785 4.034340 2.600863 3.460905 3.492476 39 H 10.554800 4.319088 4.530186 4.581193 3.546096 40 H 13.957587 4.494126 6.149621 4.650798 6.438555 41 H 13.028002 5.806048 6.602124 6.116145 5.556538 42 H 11.839002 4.914929 3.580449 2.546763 6.846235 43 H 6.635088 5.143173 4.667365 5.397670 5.926725 44 H 11.043036 6.969122 4.766311 5.189946 7.122152 45 H 4.580848 6.844863 5.869499 7.053170 6.735380 46 H 4.596606 5.573747 4.579584 6.083327 3.784603 47 H 2.676158 8.956398 7.686247 9.113878 8.220951 48 H 2.676175 8.048889 6.772966 8.407958 6.060988 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822002 0.000000 39 H 3.171033 4.711897 2.412322 0.000000 40 H 4.931761 6.133131 6.056531 4.951063 0.000000 41 H 4.521457 6.288566 4.768720 2.498597 4.300559 42 H 6.420208 7.187035 4.508466 5.357812 4.701294 43 H 6.815371 5.592292 6.667728 8.347323 9.354724 44 H 7.266256 8.338889 3.663045 4.661384 7.154413 45 H 8.031031 6.780788 7.434552 9.307974 11.178533 46 H 5.501990 4.871817 4.462876 6.051580 9.515995 47 H 9.757510 8.561657 8.811150 10.754023 13.285811 48 H 7.827224 7.163816 6.518085 8.116508 11.943002 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.485527 7.610444 0.000000 44 H 5.807381 4.167791 9.291604 0.000000 45 H 11.655275 9.150487 2.249907 10.011955 0.000000 46 H 8.507464 8.071820 4.798732 7.528266 4.298429 47 H 13.207511 11.062152 4.700790 11.199957 2.451541 48 H 10.549724 10.209063 6.348167 9.061596 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479010 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623079 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3386941505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000008 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3561. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1422 440. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000813 -0.000003639 -0.000002081 2 9 0.000000283 -0.000002387 -0.000001039 3 9 -0.000000157 0.000001371 -0.000000173 4 8 -0.000000486 0.000001252 0.000000402 5 7 -0.000000208 -0.000001767 0.000002491 6 7 0.000000506 -0.000000446 -0.000001926 7 7 0.000000145 0.000000427 0.000004225 8 7 -0.000000379 -0.000000309 0.000005364 9 7 0.000000139 0.000002578 -0.000000267 10 6 0.000000105 0.000000496 0.000000085 11 6 0.000000089 -0.000000525 -0.000001427 12 6 0.000000115 -0.000001190 0.000001518 13 6 0.000000027 0.000000415 0.000000074 14 6 0.000000076 0.000001240 -0.000002841 15 6 -0.000000132 -0.000000688 -0.000001378 16 6 0.000000039 -0.000000798 -0.000000252 17 6 -0.000000195 0.000001872 0.000000390 18 6 0.000000057 -0.000001380 -0.000001608 19 6 0.000000470 -0.000000540 -0.000000088 20 6 -0.000000155 0.000002428 0.000000206 21 6 0.000000517 -0.000001524 0.000003717 22 6 0.000000140 -0.000002452 -0.000001752 23 6 -0.000000317 0.000001149 -0.000000377 24 6 -0.000000041 -0.000000404 -0.000001293 25 6 -0.000000657 -0.000000158 0.000005239 26 6 0.000000233 -0.000001407 -0.000001044 27 6 -0.000000172 0.000001147 -0.000000599 28 6 0.000000498 -0.000000597 -0.000000765 29 6 -0.000000208 0.000002078 -0.000000830 30 6 -0.000000176 0.000001070 -0.000000630 31 6 -0.000000718 0.000001668 0.000000055 32 1 0.000000175 -0.000001335 -0.000002264 33 1 0.000000054 -0.000001493 0.000001543 34 1 0.000000366 -0.000002536 0.000000802 35 1 -0.000000137 0.000002042 -0.000002512 36 1 -0.000000078 0.000001632 -0.000002870 37 1 0.000000048 0.000000749 -0.000004035 38 1 -0.000000276 0.000001452 0.000001864 39 1 -0.000000372 0.000002977 0.000000634 40 1 0.000000089 -0.000001472 -0.000000888 41 1 -0.000000473 0.000003569 0.000000539 42 1 0.000000250 -0.000003195 0.000003340 43 1 0.000000372 -0.000003814 -0.000002022 44 1 -0.000000322 0.000001125 0.000006120 45 1 0.000000512 -0.000002531 -0.000001795 46 1 -0.000000203 0.000001914 -0.000000613 47 1 0.000000140 -0.000001312 -0.000001182 48 1 -0.000000395 0.000003248 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006120 RMS 0.000001663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000129 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -9.23D-11 DEPred=-1.19D-10 R= 7.76D-01 Trust test= 7.76D-01 RLast= 4.39D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00055 0.00232 0.00317 0.00331 0.00525 Eigenvalues --- 0.00592 0.00987 0.01344 0.01365 0.01495 Eigenvalues --- 0.01775 0.01797 0.01881 0.02050 0.02062 Eigenvalues --- 0.02126 0.02131 0.02157 0.02163 0.02171 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02277 0.02466 Eigenvalues --- 0.02504 0.02524 0.02940 0.03827 0.04366 Eigenvalues --- 0.04741 0.04936 0.05071 0.05339 0.05533 Eigenvalues --- 0.05591 0.05677 0.05778 0.05923 0.06477 Eigenvalues --- 0.07141 0.08152 0.08843 0.09332 0.12470 Eigenvalues --- 0.13445 0.15242 0.15696 0.15974 0.16001 Eigenvalues --- 0.16004 0.16005 0.16007 0.16012 0.16026 Eigenvalues --- 0.16048 0.16094 0.16267 0.16451 0.17240 Eigenvalues --- 0.17846 0.18696 0.19705 0.20964 0.22029 Eigenvalues --- 0.22456 0.22802 0.23234 0.23655 0.24014 Eigenvalues --- 0.24164 0.24507 0.24669 0.24946 0.24995 Eigenvalues --- 0.25104 0.25545 0.25798 0.26040 0.26497 Eigenvalues --- 0.27715 0.28317 0.29291 0.30646 0.31136 Eigenvalues --- 0.31736 0.32709 0.33796 0.34286 0.34431 Eigenvalues --- 0.34461 0.34515 0.34550 0.34843 0.35099 Eigenvalues --- 0.35387 0.35402 0.35429 0.35481 0.35507 Eigenvalues --- 0.35535 0.35596 0.35814 0.35894 0.36498 Eigenvalues --- 0.36694 0.40607 0.41260 0.41846 0.42529 Eigenvalues --- 0.42654 0.43110 0.44257 0.45103 0.45708 Eigenvalues --- 0.46469 0.46861 0.47153 0.47500 0.47544 Eigenvalues --- 0.47947 0.48277 0.49024 0.49867 0.52015 Eigenvalues --- 0.53073 0.53635 0.55240 0.56518 0.61279 Eigenvalues --- 0.64487 0.64994 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.71111425D-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: 0.27521 0.72479 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011344 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 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 0.00000 3.23524 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79180 A9 1.87347 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93156 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09197 -0.00000 -0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 -0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 -0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00001 -0.00000 2.12407 A51 2.06649 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12112 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00001 -0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 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0.00001 0.00001 0.00592 D25 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D26 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92394 0.00000 -0.00001 -0.00000 -0.00001 -0.92395 D31 1.24705 0.00000 -0.00000 -0.00000 -0.00001 1.24704 D32 -2.98836 0.00000 -0.00000 -0.00000 -0.00001 -2.98836 D33 -2.99406 -0.00000 -0.00001 -0.00000 -0.00001 -2.99407 D34 -0.82307 -0.00000 -0.00001 -0.00000 -0.00001 -0.82308 D35 1.22471 -0.00000 -0.00001 -0.00000 -0.00001 1.22470 D36 1.17226 -0.00000 -0.00001 0.00000 -0.00001 1.17225 D37 -2.93994 -0.00000 -0.00001 -0.00000 -0.00001 -2.93994 D38 -0.89216 -0.00000 -0.00001 -0.00000 -0.00001 -0.89216 D39 1.15759 -0.00000 -0.00000 0.00001 0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 -0.00001 0.00001 -0.00000 -3.02707 D42 -3.07491 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14082 0.00000 0.00001 0.00000 0.00001 3.14083 D120 -0.00065 0.00000 0.00001 -0.00000 0.00000 -0.00065 D121 0.00018 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000765 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-4.829849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562902 2 9 0 -3.569144 -1.141883 1.732316 3 9 0 -7.010472 -1.112015 -1.437617 4 8 0 -0.873474 0.289528 -1.258823 5 7 0 -2.130156 2.040752 0.730042 6 7 0 1.550133 -1.017928 0.230146 7 7 0 -1.822770 2.742865 -0.383032 8 7 0 -3.484076 3.761729 0.750031 9 7 0 8.660239 0.931256 -1.670424 10 6 0 -1.561189 -0.210096 -0.138946 11 6 0 -0.886810 -1.562555 0.256360 12 6 0 -1.437736 0.801623 1.025181 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805408 -2.514195 -0.940387 15 6 0 0.478308 -1.383660 0.866434 16 6 0 -3.968968 -0.907071 0.462169 17 6 0 -3.519361 -0.243081 -1.770075 18 6 0 2.652041 -0.968858 1.055481 19 6 0 -5.304214 -1.134346 0.171264 20 6 0 -4.851056 -0.457113 -2.113406 21 6 0 -3.121543 2.659955 1.389439 22 6 0 2.404127 -1.316502 2.361228 23 6 0 -5.722505 -0.899719 -1.130314 24 6 0 3.948667 -0.565587 0.491677 25 6 0 -2.665003 3.762540 -0.327553 26 6 0 5.114080 -0.524587 1.273155 27 6 0 4.033030 -0.209961 -0.863099 28 6 0 6.325899 -0.140902 0.723258 29 6 0 5.239906 0.175362 -1.424875 30 6 0 6.396336 0.212354 -0.632987 31 6 0 7.644080 0.608563 -1.204822 32 1 0 -1.527240 -2.012062 1.021188 33 1 0 -0.379682 1.026513 1.181824 34 1 0 -1.858859 0.401618 1.947332 35 1 0 -0.152148 -2.101174 -1.710372 36 1 0 -1.796914 -2.678394 -1.369980 37 1 0 -0.404160 -3.480209 -0.623029 38 1 0 -1.071869 1.244839 -1.315717 39 1 0 -2.815575 0.094678 -2.522318 40 1 0 -5.989142 -1.481703 0.935502 41 1 0 -5.210971 -0.286984 -3.121825 42 1 0 -3.534977 2.283535 2.314780 43 1 0 3.087243 -1.361437 3.197301 44 1 0 -2.679243 4.528684 -1.090730 45 1 0 5.081672 -0.795687 2.323109 46 1 0 3.134195 -0.240118 -1.468352 47 1 0 7.219913 -0.113432 1.336954 48 1 0 5.293153 0.448472 -2.473453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611307 4.273464 6.297542 0.000000 5 N 5.076301 3.633787 6.201303 2.932852 0.000000 6 N 2.562359 5.336560 8.722054 3.130549 4.811440 7 N 5.931097 4.755605 6.548625 2.772550 1.351437 8 N 7.156880 5.001753 6.401144 4.786117 2.189808 9 N 9.352730 12.862129 15.805073 9.564147 11.109719 10 C 3.861732 2.898574 5.674036 1.405952 2.478947 11 C 2.833223 3.090361 6.369598 2.392942 3.841108 12 C 3.672952 2.969874 6.386138 2.407761 1.449825 13 C 5.017733 2.372202 4.139037 2.420103 2.919230 14 C 3.916038 4.082257 6.380922 2.822569 5.029199 15 C 1.749973 4.146092 7.839915 3.023837 4.306889 16 C 5.229519 1.352136 3.591926 3.738415 3.484630 17 C 6.259462 3.616223 3.612952 2.746957 3.660105 18 C 2.538015 6.260287 9.979989 4.400999 5.659777 19 C 6.536645 2.333969 2.345274 4.868678 4.524171 20 C 7.405260 4.111178 2.355560 4.136296 4.661312 21 C 5.959650 3.843421 6.110955 4.205477 1.342037 22 C 1.712013 6.008826 10.154197 5.140697 5.872960 23 C 7.497744 3.590300 1.341031 4.994389 5.001226 24 C 3.979156 7.641255 11.141071 5.200818 6.618301 25 C 7.073229 5.395729 6.623943 4.017294 2.090244 26 C 4.702504 8.717240 12.437770 6.551679 7.704214 27 C 4.977128 8.086885 11.095166 4.947713 6.751939 28 C 6.077595 9.996601 13.545155 7.479631 8.732957 29 C 6.294650 9.449992 12.317843 6.116700 7.901973 30 C 6.767110 10.331476 13.496068 7.297106 8.826209 31 C 8.191692 11.722937 14.757048 8.523698 10.066309 32 H 2.767191 2.330727 6.076318 3.305023 4.107746 33 H 3.271529 3.895851 7.443262 2.596870 2.072908 34 H 3.416534 2.313806 6.347288 3.356036 2.059650 35 H 4.384789 4.944512 6.934654 2.537649 5.198431 36 H 4.784302 3.889204 5.444199 3.110251 5.176049 37 H 3.821164 4.586125 7.065072 3.851676 5.940613 38 H 5.208547 4.606879 6.390354 0.977352 2.436921 39 H 6.469772 4.494314 4.497760 2.325111 3.851603 40 H 6.938149 2.570366 2.609881 5.841437 5.228927 41 H 8.360949 5.195107 2.599122 4.755736 5.454049 42 H 5.867141 3.474755 6.139161 4.881629 2.131633 43 H 2.446144 6.819228 11.113439 6.186276 6.699517 44 H 8.006410 6.396628 7.120207 4.610803 3.131535 45 H 4.433272 8.677874 12.667401 7.033611 7.911619 46 H 4.909592 7.482794 10.182112 4.047942 6.143998 47 H 6.775667 10.845173 14.532696 8.509015 9.614190 48 H 7.118506 9.937707 12.445371 6.287120 8.240344 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716006 12.702542 0.000000 10 C 3.235606 2.974555 4.501462 10.398351 0.000000 11 C 2.497197 4.452132 5.944536 10.053742 1.562114 12 C 3.587508 2.428937 3.609077 10.452378 1.547258 13 C 4.676026 3.424876 4.416597 11.840964 1.535097 14 C 3.026142 5.383525 7.029936 10.099632 2.553897 15 C 1.299011 4.887160 6.495311 8.873471 2.558826 16 C 5.525088 4.317703 4.702731 12.939253 2.577695 17 C 5.504638 3.703806 4.731879 12.236489 2.548746 18 C 1.377602 5.989168 7.753947 6.865816 4.444512 19 C 6.855588 5.240273 5.255418 14.236028 3.867907 20 C 6.839735 4.733347 5.278876 13.589662 3.844832 21 C 6.057668 2.198940 1.324454 12.294778 3.606641 22 C 2.315159 6.471173 7.940739 7.774675 4.816507 23 C 7.399735 5.388393 5.502304 14.508877 4.333006 24 C 2.454786 6.709728 8.604538 5.395752 5.557209 25 C 6.397755 1.323696 1.353540 11.750769 4.127446 26 C 3.746061 7.844685 9.621562 4.833155 6.830238 27 C 2.830684 6.575716 8.653519 4.833758 5.640894 28 C 4.880602 8.714401 10.557787 3.511180 7.934377 29 C 4.216333 7.586758 9.679882 3.511460 6.932322 30 C 5.073882 8.603468 10.589303 2.591979 7.984030 31 C 6.468447 9.739191 11.730293 1.163398 9.302864 32 H 3.329305 4.966739 6.102409 10.940412 2.143396 33 H 2.968100 2.734435 4.159941 9.479692 2.160924 34 H 4.072477 3.303533 3.919848 11.136432 2.194392 35 H 2.799427 5.293157 7.178367 9.319624 2.833893 36 H 4.064514 5.510425 6.986855 11.066702 2.768304 37 H 3.257299 6.387229 7.988545 10.135157 3.502384 38 H 3.792717 1.917768 4.052258 9.743617 1.934182 39 H 5.279522 3.546138 4.960083 11.537759 2.710504 40 H 7.586388 6.078171 5.814064 15.073739 4.730559 41 H 7.581722 5.306682 5.862210 14.000041 4.714275 42 H 6.411217 3.228130 2.153157 12.900923 4.016815 43 H 3.359273 7.332960 8.684365 7.746579 5.836442 44 H 7.099102 2.103220 2.150437 11.910558 4.961046 45 H 4.111162 8.216804 9.829377 5.633542 7.108603 46 H 2.449314 5.886222 8.045963 5.652443 4.880047 47 H 5.847182 9.637785 11.398979 3.494315 8.904795 48 H 4.844582 7.763405 9.920094 3.495026 7.270876 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526965 2.530105 0.000000 14 C 1.531159 3.906143 3.070787 0.000000 15 C 1.505902 2.910651 3.876276 2.488099 0.000000 16 C 3.157803 3.105439 1.395971 3.815511 4.490972 17 C 3.574602 3.638410 1.397082 3.634816 4.922749 18 C 3.676212 4.456658 5.914871 4.280830 2.221017 19 C 4.438926 4.407584 2.451916 4.835185 5.829492 20 C 4.749004 4.804779 2.442769 4.687732 6.175764 21 C 4.909939 2.534026 3.634208 6.128981 5.439052 22 C 3.914240 4.586000 6.197327 4.757756 2.438791 23 C 5.074067 5.089200 2.798016 5.178846 6.532325 24 C 4.942788 5.582762 7.054379 5.333770 3.585119 25 C 5.644427 3.478951 4.239356 6.575033 6.147307 26 C 6.174296 6.689292 8.338094 6.625606 4.732210 27 C 5.223746 5.875219 7.086115 5.359660 4.123700 28 C 7.366292 7.826465 9.445890 7.697777 5.979905 29 C 6.586619 7.140441 8.356284 6.634325 5.509398 30 C 7.548871 8.029287 9.459576 7.706729 6.310196 31 C 8.923278 9.353587 10.760041 9.011958 7.720580 32 H 1.094152 2.815111 2.634553 2.149641 2.107382 33 H 2.795879 1.092974 3.466916 4.149896 2.577703 34 H 2.768076 1.089821 2.828886 4.236820 3.133354 35 H 2.167457 4.190730 3.543060 1.090968 2.748132 36 H 2.172180 4.239850 2.696465 1.092975 3.443039 37 H 2.164180 4.703081 4.011843 1.093114 2.718965 38 H 3.222908 2.410416 2.733130 3.787111 3.751512 39 H 3.766644 3.870783 2.131075 3.653696 4.951645 40 H 5.147967 5.092830 3.427755 5.608574 6.468562 41 H 5.633612 5.711394 3.427792 5.397048 7.033975 42 H 5.103165 2.873594 3.943447 6.408188 5.626054 43 H 4.947998 5.465563 7.199423 5.796727 3.498568 44 H 6.490814 4.461996 5.036964 7.289445 6.982581 45 H 6.362571 6.836571 8.595463 6.947042 4.864008 46 H 4.570771 5.310884 6.255392 4.579372 3.716537 47 H 8.305817 8.711453 10.422776 8.680767 6.876344 48 H 7.048975 7.594079 8.615184 6.951268 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647827 6.826179 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160894 2.425637 0.000000 21 C 3.781750 4.309107 6.827451 4.543647 4.997725 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925050 7.809672 1.470285 9.275880 9.177873 25 C 4.912153 4.342326 7.250508 5.585136 5.076768 26 C 9.127199 9.158429 2.511254 10.494133 10.525079 27 C 8.140901 7.606729 2.482741 9.439731 8.975040 28 C 10.326639 10.156589 3.780624 11.685511 11.535640 29 C 9.462344 8.776048 3.762772 10.744369 10.134181 30 C 10.482939 9.991068 4.273865 11.805223 11.364139 31 C 11.829577 11.210140 5.702428 13.137339 12.573370 32 H 2.737799 3.858625 4.307649 3.969671 4.826106 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893257 4.122137 4.798107 4.169421 5.116664 35 H 4.551255 3.846323 4.098238 5.569479 4.994508 36 H 3.348459 3.009594 5.347763 4.130457 3.848968 37 H 4.528416 4.636722 4.297051 5.490401 5.579894 38 H 4.023031 2.900097 4.938678 5.077832 4.220806 39 H 3.352756 1.084097 6.620164 3.867714 2.148224 40 H 2.152986 3.867059 8.657220 1.083441 3.411871 41 H 3.843448 2.165802 8.929826 3.401640 1.084155 42 H 3.714900 4.803131 7.102330 4.405311 5.371410 43 H 7.581393 8.341029 2.220566 8.923286 9.593644 44 H 5.798476 4.892550 7.953099 6.368124 5.533608 45 H 9.240649 9.541347 2.745902 10.611868 10.883767 46 H 7.390985 6.660395 2.670817 8.642612 8.014201 47 H 11.251052 11.180449 4.655796 12.619622 12.559116 48 H 9.810314 8.867548 4.630083 11.036486 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077936 8.854757 0.000000 24 C 7.822913 2.538640 9.811934 0.000000 25 C 2.090977 7.663047 5.632886 7.946348 0.000000 26 C 8.830647 3.025703 11.106258 1.403773 9.025290 27 C 8.031081 3.778100 9.783539 1.403212 7.805845 28 C 9.876374 4.409679 12.213745 2.425947 9.857858 29 C 9.165555 4.960028 11.018939 2.426825 8.749831 30 C 10.033493 5.219238 12.179915 2.803773 9.736784 31 C 11.262195 6.624175 13.451619 4.232354 10.816393 32 H 4.950269 4.211313 4.844225 5.688429 6.038181 33 H 3.198287 3.824959 6.132056 4.663227 3.871272 34 H 2.646829 4.614792 5.108144 6.064798 4.137725 35 H 6.410498 4.871157 5.727899 4.901401 6.527615 36 H 6.153618 5.781471 4.316409 6.398548 6.582238 37 H 7.009695 4.633994 5.933048 5.355810 7.593163 38 H 3.677172 5.671238 5.124638 5.634722 3.139006 39 H 4.687868 7.285996 3.372943 7.434721 4.277017 40 H 5.057917 8.515102 2.162729 9.989809 6.336190 41 H 5.779417 9.439995 2.145514 9.850583 5.539725 42 H 1.081145 6.945170 5.175621 8.212559 3.150593 43 H 7.615050 1.080595 9.826143 2.948869 8.471604 44 H 3.136721 8.480736 6.223389 8.507926 1.081489 45 H 8.950192 2.727993 11.343156 2.165823 9.370934 46 H 7.464024 4.044413 8.887659 2.147325 7.138164 47 H 10.707014 5.068363 13.198933 3.408810 10.747339 48 H 9.519438 5.902181 11.178835 3.409979 8.883703 26 27 28 29 30 26 C 0.000000 27 C 2.414796 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078477 7.520792 8.394484 33 H 5.709262 5.018227 6.821873 6.252928 7.061927 34 H 7.066417 6.556440 8.293549 7.862280 8.651133 35 H 6.254616 4.670147 7.192379 5.859895 7.028215 36 H 7.706289 6.351247 8.763595 7.593666 8.719456 37 H 6.540810 5.517320 7.632638 6.772123 7.738338 38 H 6.935352 5.327411 7.797735 6.402671 7.570088 39 H 8.812976 7.053312 9.703391 8.130293 9.404399 40 H 11.149513 10.261395 12.389634 11.593480 12.598811 41 H 11.224037 9.516267 12.161635 10.597841 11.881634 42 H 9.152963 8.578530 10.278507 9.768725 10.564568 43 H 2.917315 4.325189 4.254349 5.325432 5.300756 44 H 9.584331 8.219562 10.304765 9.043008 10.060138 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393631 1.084041 3.872980 2.146749 3.397665 47 H 2.146543 3.873728 1.084729 3.410503 2.159880 48 H 3.875046 2.148181 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381618 3.252020 0.000000 34 H 10.014228 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266028 4.749276 0.000000 36 H 9.998187 2.496879 4.716629 4.527126 1.776036 37 H 9.046034 2.473906 4.854755 4.877652 1.774137 38 H 8.739846 4.034339 2.600866 3.460905 3.492483 39 H 10.554822 4.319096 4.530183 4.581188 3.546105 40 H 13.957613 4.494129 6.149624 4.650799 6.438547 41 H 13.028018 5.806059 6.602123 6.116141 5.556543 42 H 11.839107 4.914931 3.580444 2.546763 6.846243 43 H 6.635085 5.143174 4.667336 5.397658 5.926729 44 H 11.043160 6.969123 4.766307 5.189945 7.122161 45 H 4.580847 6.844873 5.869355 7.053065 6.735439 46 H 4.596604 5.573739 4.579860 6.083528 3.784462 47 H 2.676158 8.956405 7.686181 9.113832 8.220985 48 H 2.676175 8.048882 6.773200 8.408140 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822005 0.000000 39 H 3.171038 4.711904 2.412315 0.000000 40 H 4.931744 6.133112 6.056534 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498599 4.300559 42 H 6.420207 7.187036 4.508470 5.357812 4.701314 43 H 6.815381 5.592318 6.667700 8.347309 9.354730 44 H 7.266255 8.338892 3.663047 4.661377 7.154426 45 H 8.031092 6.780911 7.434438 9.307922 11.178506 46 H 5.501882 4.871624 4.463112 6.051669 9.516057 47 H 9.757545 8.561730 8.811085 10.753990 13.285799 48 H 7.827132 7.163657 6.518286 8.116590 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485522 7.610419 0.000000 44 H 5.807379 4.167790 9.291562 0.000000 45 H 11.655239 9.150318 2.249896 10.011745 0.000000 46 H 8.507524 8.072098 4.798737 7.528622 4.298430 47 H 13.207487 11.062064 4.700784 11.199830 2.451540 48 H 10.549782 10.209335 6.348170 9.061962 4.959805 46 47 48 46 H 0.000000 47 H 4.957709 0.000000 48 H 2.479009 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741166 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367636542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000005 -0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2794 2614. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000974 -0.000003011 -0.000001824 2 9 0.000000360 -0.000002367 -0.000000906 3 9 -0.000000343 0.000001375 -0.000000258 4 8 -0.000000683 0.000001555 0.000000632 5 7 -0.000000224 -0.000001088 0.000002682 6 7 0.000000227 -0.000000258 -0.000001830 7 7 -0.000000724 0.000000314 0.000004192 8 7 -0.000000782 -0.000000735 0.000005044 9 7 -0.000000008 0.000002539 -0.000000110 10 6 0.000000003 0.000000017 0.000000009 11 6 0.000000127 -0.000000346 -0.000001819 12 6 0.000000059 -0.000001511 0.000001404 13 6 0.000000272 0.000000451 0.000000483 14 6 -0.000000021 0.000001474 -0.000002511 15 6 -0.000000181 -0.000001149 -0.000001758 16 6 0.000000428 -0.000000623 -0.000000600 17 6 -0.000000003 0.000001911 0.000000566 18 6 0.000000608 -0.000000927 -0.000001282 19 6 -0.000000151 -0.000000531 -0.000000644 20 6 -0.000000221 0.000002429 0.000000092 21 6 0.000000863 -0.000002004 0.000004012 22 6 0.000000098 -0.000002968 -0.000002157 23 6 0.000000013 0.000001010 0.000000260 24 6 -0.000000234 -0.000000434 -0.000001312 25 6 0.000000386 0.000000384 0.000004893 26 6 -0.000000301 -0.000001487 -0.000001321 27 6 -0.000000087 0.000000994 0.000000025 28 6 0.000000590 -0.000000382 -0.000001523 29 6 0.000000013 0.000002138 -0.000000773 30 6 -0.000000156 0.000000976 -0.000000208 31 6 -0.000000502 0.000001719 -0.000000231 32 1 0.000000095 -0.000001462 -0.000002158 33 1 0.000000089 -0.000001491 0.000001504 34 1 0.000000336 -0.000002577 0.000000934 35 1 -0.000000157 0.000002006 -0.000002515 36 1 -0.000000145 0.000001537 -0.000002966 37 1 0.000000149 0.000000664 -0.000004091 38 1 -0.000000168 0.000001379 0.000001779 39 1 -0.000000490 0.000002951 0.000000497 40 1 0.000000206 -0.000001429 -0.000000892 41 1 -0.000000378 0.000003566 0.000000588 42 1 0.000000265 -0.000003212 0.000003391 43 1 0.000000404 -0.000003885 -0.000001960 44 1 -0.000000432 0.000001244 0.000006101 45 1 0.000000410 -0.000002624 -0.000001614 46 1 -0.000000311 0.000001954 -0.000000689 47 1 0.000000099 -0.000001324 -0.000001191 48 1 -0.000000368 0.000003241 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000726 RMS 0.000000135 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 30 DE= -8.19D-11 DEPred=-4.83D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 3.31D-04 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00212 0.00325 0.00369 0.00521 Eigenvalues --- 0.00566 0.00990 0.01317 0.01374 0.01500 Eigenvalues --- 0.01787 0.01796 0.01887 0.02052 0.02062 Eigenvalues --- 0.02126 0.02132 0.02157 0.02162 0.02172 Eigenvalues --- 0.02173 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02278 0.02469 Eigenvalues --- 0.02506 0.02531 0.02965 0.03823 0.04187 Eigenvalues --- 0.04723 0.04930 0.05131 0.05377 0.05547 Eigenvalues --- 0.05595 0.05676 0.05842 0.05936 0.06543 Eigenvalues --- 0.07091 0.08012 0.08902 0.09333 0.12445 Eigenvalues --- 0.14224 0.15326 0.15535 0.15928 0.16000 Eigenvalues --- 0.16002 0.16004 0.16008 0.16010 0.16015 Eigenvalues --- 0.16053 0.16095 0.16289 0.16409 0.17231 Eigenvalues --- 0.17891 0.18790 0.19593 0.21398 0.22038 Eigenvalues --- 0.22484 0.22807 0.23118 0.23630 0.23878 Eigenvalues --- 0.24172 0.24507 0.24624 0.24949 0.24999 Eigenvalues --- 0.25104 0.25464 0.25835 0.26204 0.26498 Eigenvalues --- 0.27734 0.28342 0.29284 0.30875 0.31359 Eigenvalues --- 0.31921 0.32808 0.33408 0.34329 0.34447 Eigenvalues --- 0.34497 0.34524 0.34618 0.34827 0.35095 Eigenvalues --- 0.35400 0.35407 0.35447 0.35478 0.35492 Eigenvalues --- 0.35579 0.35650 0.35885 0.36029 0.36289 Eigenvalues --- 0.36681 0.40965 0.41276 0.41882 0.42473 Eigenvalues --- 0.42647 0.42998 0.44348 0.45450 0.45733 Eigenvalues --- 0.46485 0.46923 0.47150 0.47481 0.47551 Eigenvalues --- 0.47894 0.48278 0.49573 0.50465 0.51881 Eigenvalues --- 0.53061 0.53967 0.55373 0.56519 0.60870 Eigenvalues --- 0.64310 0.65779 1.26250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.34266261D-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: 0.73477 0.26523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23524 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79180 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89194 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89611 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000001 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=-1.524547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715045 2.562910 2 9 0 -3.569147 -1.141879 1.732320 3 9 0 -7.010469 -1.112026 -1.437620 4 8 0 -0.873475 0.289519 -1.258824 5 7 0 -2.130155 2.040756 0.730030 6 7 0 1.550131 -1.017929 0.230152 7 7 0 -1.822766 2.742861 -0.383047 8 7 0 -3.484065 3.761741 0.750012 9 7 0 8.660231 0.931271 -1.670426 10 6 0 -1.561190 -0.210098 -0.138943 11 6 0 -0.886811 -1.562556 0.256369 12 6 0 -1.437738 0.801627 1.025178 13 6 0 -3.038172 -0.457749 -0.476158 14 6 0 -0.805410 -2.514201 -0.940373 15 6 0 0.478307 -1.383659 0.866441 16 6 0 -3.968969 -0.907071 0.462170 17 6 0 -3.519359 -0.243091 -1.770074 18 6 0 2.652041 -0.968859 1.055485 19 6 0 -5.304214 -1.134348 0.171265 20 6 0 -4.851052 -0.457126 -2.113407 21 6 0 -3.121535 2.659969 1.389426 22 6 0 2.404128 -1.316503 2.361232 23 6 0 -5.722503 -0.899728 -1.130315 24 6 0 3.948665 -0.565587 0.491680 25 6 0 -2.664991 3.762542 -0.327573 26 6 0 5.114090 -0.524636 1.273144 27 6 0 4.033016 -0.209910 -0.863083 28 6 0 6.325907 -0.140946 0.723245 29 6 0 5.239889 0.175417 -1.424861 30 6 0 6.396330 0.212362 -0.632987 31 6 0 7.644073 0.608575 -1.204824 32 1 0 -1.527242 -2.012059 1.021198 33 1 0 -0.379684 1.026516 1.181823 34 1 0 -1.858864 0.401627 1.947330 35 1 0 -0.152154 -2.101182 -1.710362 36 1 0 -1.796916 -2.678407 -1.369962 37 1 0 -0.404157 -3.480212 -0.623011 38 1 0 -1.071868 1.244830 -1.315723 39 1 0 -2.815572 0.094665 -2.522319 40 1 0 -5.989143 -1.481703 0.935503 41 1 0 -5.210965 -0.287001 -3.121828 42 1 0 -3.534971 2.283555 2.314768 43 1 0 3.087244 -1.361435 3.197306 44 1 0 -2.679229 4.528683 -1.090754 45 1 0 5.081693 -0.795780 2.323087 46 1 0 3.134172 -0.240031 -1.468324 47 1 0 7.219930 -0.113515 1.336929 48 1 0 5.293126 0.448567 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076309 3.633793 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130549 4.811438 7 N 5.931102 4.755610 6.548629 2.772548 1.351436 8 N 7.156888 5.001766 6.401161 4.786118 2.189809 9 N 9.352730 12.862127 15.805065 9.564142 11.109706 10 C 3.861735 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090360 6.369596 2.392941 3.841109 12 C 3.672959 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372202 4.139037 2.420101 2.919231 14 C 3.916036 4.082254 6.380918 2.822568 5.029198 15 C 1.749974 4.146092 7.839913 3.023837 4.306890 16 C 5.229523 1.352136 3.591926 3.738413 3.484634 17 C 6.259463 3.616222 3.612952 2.746953 3.660105 18 C 2.538015 6.260289 9.979988 4.401000 5.659779 19 C 6.536648 2.333969 2.345274 4.868676 4.524175 20 C 7.405261 4.111178 2.355560 4.136292 4.661313 21 C 5.959658 3.843434 6.110969 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140700 5.872966 23 C 7.497746 3.590300 1.341031 4.994386 5.001229 24 C 3.979156 7.641256 11.141068 5.200817 6.618299 25 C 7.073235 5.395739 6.623956 4.017294 2.090244 26 C 4.702504 8.717249 12.437773 6.551690 7.704239 27 C 4.977126 8.086875 11.095155 4.947695 6.751902 28 C 6.077595 9.996609 13.545156 7.479639 8.732975 29 C 6.294649 9.449983 12.317830 6.116683 7.901936 30 C 6.767110 10.331475 13.496062 7.297101 8.826199 31 C 8.191692 11.722935 14.757041 8.523692 10.066297 32 H 2.767192 2.330726 6.076317 3.305023 4.107748 33 H 3.271534 3.895851 7.443262 2.596873 2.072908 34 H 3.416544 2.313808 6.347288 3.356036 2.059651 35 H 4.384791 4.944508 6.934645 2.537646 5.198429 36 H 4.784299 3.889199 5.444195 3.110254 5.176052 37 H 3.821158 4.586125 7.065072 3.851674 5.940613 38 H 5.208551 4.606880 6.390352 0.977352 2.436919 39 H 6.469773 4.494315 4.497759 2.325108 3.851602 40 H 6.938153 2.570366 2.609881 5.841435 5.228932 41 H 8.360949 5.195107 2.599123 4.755731 5.454049 42 H 5.867149 3.474768 6.139175 4.881629 2.131632 43 H 2.446143 6.819232 11.113440 6.186278 6.699523 44 H 8.006415 6.396637 7.120221 4.610803 3.131536 45 H 4.433273 8.677893 12.667411 7.033632 7.911670 46 H 4.909590 7.482776 10.182095 4.047906 6.143931 47 H 6.775667 10.845185 14.532701 8.509028 9.614223 48 H 7.118504 9.937691 12.445352 6.287092 8.240286 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613481 10.715989 12.702520 0.000000 10 C 3.235605 2.974555 4.501466 10.398346 0.000000 11 C 2.497197 4.452132 5.944539 10.053742 1.562114 12 C 3.587508 2.428937 3.609078 10.452371 1.547258 13 C 4.676024 3.424877 4.416606 11.840958 1.535097 14 C 3.026142 5.383524 7.029940 10.099634 2.553896 15 C 1.299012 4.887159 6.495313 8.873471 2.558826 16 C 5.525087 4.317706 4.702743 12.939249 2.577695 17 C 5.504635 3.703806 4.731887 12.236480 2.548745 18 C 1.377602 5.989168 7.753947 6.865816 4.444512 19 C 6.855587 5.240277 5.255434 14.236023 3.867907 20 C 6.839731 4.733348 5.278888 13.589652 3.844831 21 C 6.057666 2.198940 1.324455 12.294760 3.606644 22 C 2.315159 6.471178 7.940744 7.774676 4.816509 23 C 7.399733 5.388396 5.502320 14.508870 4.333005 24 C 2.454786 6.709723 8.604532 5.395752 5.557207 25 C 6.397751 1.323696 1.353540 11.750745 4.127448 26 C 3.746061 7.844710 9.621589 4.833155 6.830248 27 C 2.830684 6.575673 8.653473 4.833758 5.640878 28 C 4.880602 8.714419 10.557805 3.511179 7.934384 29 C 4.216332 7.586715 9.679833 3.511460 6.932307 30 C 5.073881 8.603455 10.589287 2.591979 7.984026 31 C 6.468446 9.739175 11.730273 1.163398 9.302859 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968100 2.734437 4.159940 9.479686 2.160925 34 H 4.072479 3.303534 3.919849 11.136428 2.194391 35 H 2.799430 5.293153 7.178367 9.319630 2.833891 36 H 4.064515 5.510428 6.986864 11.066706 2.768307 37 H 3.257295 6.387228 7.988549 10.135157 3.502384 38 H 3.792715 1.917766 4.052258 9.743608 1.934182 39 H 5.279519 3.546137 4.960089 11.537750 2.710504 40 H 7.586387 6.078176 5.814081 15.073735 4.730559 41 H 7.581718 5.306682 5.862221 14.000029 4.714273 42 H 6.411216 3.228129 2.153158 12.900907 4.016817 43 H 3.359273 7.332965 8.684370 7.746581 5.836443 44 H 7.099097 2.103221 2.150437 11.910531 4.961048 45 H 4.111162 8.216854 9.829434 5.633541 7.108622 46 H 2.449312 5.886145 8.045884 5.652444 4.880017 47 H 5.847182 9.637818 11.399017 3.494314 8.904807 48 H 4.844581 7.763336 9.920019 3.495027 7.270853 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906143 3.070785 0.000000 15 C 1.505901 2.910653 3.876275 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815508 4.490972 17 C 3.574600 3.638409 1.397082 3.634813 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438925 4.407585 2.451916 4.835181 5.829492 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439054 22 C 3.914240 4.586006 6.197328 4.757753 2.438790 23 C 5.074066 5.089201 2.798017 5.178842 6.532324 24 C 4.942787 5.582762 7.054377 5.333770 3.585118 25 C 5.644429 3.478952 4.239363 6.575035 6.147307 26 C 6.174295 6.689313 8.338100 6.625595 4.732210 27 C 5.223745 5.875192 7.086101 5.359672 4.123699 28 C 7.366291 7.826480 9.445894 7.697769 5.979905 29 C 6.586618 7.140416 8.356269 6.634336 5.509397 30 C 7.548870 8.029282 9.459571 7.706730 6.310196 31 C 8.923277 9.353581 10.760035 9.011960 7.720579 32 H 1.094152 2.815112 2.634552 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149896 2.577704 34 H 2.768077 1.089821 2.828884 4.236821 3.133358 35 H 2.167457 4.190729 3.543055 1.090968 2.748134 36 H 2.172180 4.239852 2.696465 1.092976 3.443038 37 H 2.164179 4.703081 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733129 3.787110 3.751512 39 H 3.766643 3.870782 2.131076 3.653695 4.951643 40 H 5.147966 5.092831 3.427754 5.608570 6.468562 41 H 5.633610 5.711393 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626056 43 H 4.947997 5.465568 7.199424 5.796724 3.498568 44 H 6.490816 4.461997 5.036970 7.289447 6.982580 45 H 6.362571 6.836612 8.595478 6.947022 4.864009 46 H 4.570770 5.310835 6.255368 4.579398 3.716535 47 H 8.305816 8.711480 10.422784 8.680753 6.876344 48 H 7.048974 7.594039 8.615162 6.951287 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781762 4.309114 6.827452 4.543661 4.997735 22 C 6.662615 7.301206 1.373788 8.015465 8.567297 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925049 7.809668 1.470285 9.275879 9.177868 25 C 4.912163 4.342332 7.250506 5.585148 5.076777 26 C 9.127206 9.158432 2.511254 10.494139 10.525082 27 C 8.140890 7.606714 2.482740 9.439721 8.975026 28 C 10.326644 10.156590 3.780624 11.685515 11.535640 29 C 9.462333 8.776032 3.762771 10.744358 10.134165 30 C 10.482935 9.991060 4.273865 11.805219 11.364131 31 C 11.829573 11.210131 5.702427 13.137334 12.573361 32 H 2.737799 3.858624 4.307650 3.969671 4.826104 33 H 4.140003 4.492567 3.631644 5.471889 5.749163 34 H 2.893256 4.122135 4.798112 4.169421 5.116662 35 H 4.551250 3.846315 4.098241 5.569472 4.994498 36 H 3.348455 3.009595 5.347763 4.130452 3.848967 37 H 4.528416 4.636722 4.297045 5.490402 5.579893 38 H 4.023031 2.900095 4.938679 5.077832 4.220804 39 H 3.352756 1.084097 6.620162 3.867714 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714911 4.803136 7.102331 4.405325 5.371419 43 H 7.581395 8.341029 2.220567 8.923288 9.593643 44 H 5.798485 4.892557 7.953097 6.368137 5.533618 45 H 9.240664 9.541358 2.745902 10.611882 10.883777 46 H 7.390965 6.660370 2.670815 8.642593 8.014179 47 H 11.251061 11.180455 4.655795 12.619630 12.559120 48 H 9.810295 8.867524 4.630082 11.036469 10.190890 21 22 23 24 25 21 C 0.000000 22 C 6.876751 0.000000 23 C 5.077949 8.854757 0.000000 24 C 7.822908 2.538640 9.811931 0.000000 25 C 2.090977 7.663051 5.632897 7.946340 0.000000 26 C 8.830671 3.025704 11.106261 1.403773 9.025314 27 C 8.031040 3.778098 9.783527 1.403212 7.805796 28 C 9.876391 4.409681 12.213746 2.425948 9.857875 29 C 9.165514 4.960027 11.018926 2.426825 8.749780 30 C 10.033479 5.219239 12.179909 2.803774 9.736766 31 C 11.262179 6.624176 13.451612 4.232355 10.816371 32 H 4.950274 4.211313 4.844223 5.688429 6.038185 33 H 3.198284 3.824964 6.132056 4.663227 3.871272 34 H 2.646829 4.614801 5.108143 6.064801 4.137726 35 H 6.410498 4.871158 5.727891 4.901404 6.527613 36 H 6.153625 5.781468 4.316406 6.398548 6.582246 37 H 7.009699 4.633985 5.933047 5.355804 7.593165 38 H 3.677171 5.671242 5.124637 5.634720 3.139006 39 H 4.687873 7.285996 3.372942 7.434717 4.277021 40 H 5.057932 8.515104 2.162729 9.989809 6.336202 41 H 5.779426 9.439993 2.145514 9.850577 5.539733 42 H 1.081145 6.945176 5.175633 8.212555 3.150593 43 H 7.615055 1.080595 9.826144 2.948870 8.471607 44 H 3.136721 8.480739 6.223401 8.507917 1.081489 45 H 8.950245 2.727996 11.343167 2.165823 9.370988 46 H 7.463954 4.044411 8.887639 2.147325 7.138081 47 H 10.707048 5.068365 13.198938 3.408810 10.747374 48 H 9.519373 5.902180 11.178816 3.409979 8.883623 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394484 33 H 5.709287 5.018197 6.821892 6.252901 7.061922 34 H 7.066440 6.556420 8.293567 7.862261 8.651132 35 H 6.254609 4.670165 7.192374 5.859910 7.028219 36 H 7.706280 6.351260 8.763588 7.593679 8.719459 37 H 6.540787 5.517338 7.632619 6.772138 7.738335 38 H 6.935368 5.327382 7.797746 6.402643 7.570080 39 H 8.812979 7.053296 9.703392 8.130276 9.404391 40 H 11.149519 10.261386 12.389639 11.593470 12.598808 41 H 11.224037 9.516252 12.161633 10.597824 11.881624 42 H 9.152987 8.578492 10.278525 9.768687 10.564556 43 H 2.917318 4.325188 4.254353 5.325433 5.300758 44 H 9.584355 8.219509 10.304781 9.042952 10.060117 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381613 3.252019 0.000000 34 H 10.014225 2.606449 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749277 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046032 2.473907 4.854753 4.877653 1.774137 38 H 8.739837 4.034339 2.600869 3.460906 3.492480 39 H 10.554812 4.319096 4.530184 4.581187 3.546098 40 H 13.957609 4.494128 6.149624 4.650799 6.438540 41 H 13.028007 5.806058 6.602122 6.116138 5.556533 42 H 11.839092 4.914936 3.580440 2.546762 6.846243 43 H 6.635087 5.143173 4.667341 5.397667 5.926731 44 H 11.043135 6.969126 4.766308 5.189946 7.122158 45 H 4.580847 6.844872 5.869402 7.053107 6.735424 46 H 4.596605 5.573740 4.579804 6.083488 3.784495 47 H 2.676157 8.956403 7.686212 9.113861 8.220975 48 H 2.676175 8.048883 6.773157 8.408107 6.060905 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711904 2.412313 0.000000 40 H 4.931738 6.133113 6.056533 4.951063 0.000000 41 H 4.521458 6.288567 4.768715 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357815 4.701330 43 H 6.815378 5.592309 6.667703 8.347309 9.354732 44 H 7.266263 8.338893 3.663046 4.661382 7.154439 45 H 8.031075 6.780872 7.434470 9.307934 11.178520 46 H 5.501907 4.871663 4.463057 6.051642 9.516040 47 H 9.757532 8.561701 8.811105 10.753995 13.285808 48 H 7.827152 7.163686 6.518241 8.116564 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610424 0.000000 44 H 5.807388 4.167790 9.291564 0.000000 45 H 11.655246 9.150370 2.249901 10.011799 0.000000 46 H 8.507501 8.072034 4.798735 7.528534 4.298429 47 H 13.207488 11.062098 4.700788 11.199866 2.451540 48 H 10.549758 10.209275 6.348170 9.061875 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367226135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2437 722. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000003133 -0.000002179 2 9 0.000000370 -0.000002316 -0.000000831 3 9 -0.000000186 0.000001399 -0.000000190 4 8 -0.000000241 0.000001544 0.000000602 5 7 -0.000000073 -0.000001100 0.000002928 6 7 0.000000325 -0.000000105 -0.000001518 7 7 -0.000000258 0.000000445 0.000003756 8 7 -0.000000048 -0.000001055 0.000005236 9 7 -0.000000244 0.000002457 -0.000000051 10 6 -0.000000039 0.000000065 0.000000031 11 6 0.000000091 -0.000000289 -0.000001730 12 6 0.000000128 -0.000001376 0.000001300 13 6 -0.000000032 0.000000418 0.000000084 14 6 -0.000000014 0.000001137 -0.000002826 15 6 -0.000000040 -0.000001224 -0.000001417 16 6 0.000000068 -0.000000799 -0.000000407 17 6 -0.000000145 0.000001971 0.000000450 18 6 0.000000271 -0.000001246 -0.000001443 19 6 0.000000164 -0.000000480 -0.000000462 20 6 -0.000000411 0.000002319 0.000000264 21 6 0.000000120 -0.000001898 0.000003938 22 6 0.000000406 -0.000002754 -0.000001947 23 6 -0.000000099 0.000001096 -0.000000140 24 6 0.000000050 -0.000000435 -0.000001185 25 6 -0.000000171 0.000000216 0.000005080 26 6 0.000000026 -0.000001377 -0.000001336 27 6 -0.000000122 0.000001170 -0.000000546 28 6 0.000000199 -0.000000564 -0.000001073 29 6 -0.000000195 0.000001999 -0.000000515 30 6 -0.000000121 0.000001045 -0.000000536 31 6 -0.000000217 0.000001834 -0.000000279 32 1 0.000000207 -0.000001372 -0.000002112 33 1 0.000000142 -0.000001498 0.000001458 34 1 0.000000267 -0.000002555 0.000000911 35 1 -0.000000161 0.000002071 -0.000002442 36 1 -0.000000091 0.000001576 -0.000002922 37 1 0.000000082 0.000000706 -0.000004089 38 1 -0.000000201 0.000001527 0.000001811 39 1 -0.000000405 0.000002940 0.000000628 40 1 0.000000181 -0.000001457 -0.000000862 41 1 -0.000000440 0.000003570 0.000000545 42 1 0.000000221 -0.000003097 0.000003450 43 1 0.000000502 -0.000003822 -0.000002029 44 1 -0.000000382 0.000001184 0.000006097 45 1 0.000000377 -0.000002623 -0.000001613 46 1 -0.000000234 0.000001930 -0.000000664 47 1 0.000000200 -0.000001311 -0.000001126 48 1 -0.000000380 0.000003264 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000038 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 DE= 5.50D-11 DEPred=-1.52D-11 R=-3.61D+00 Trust test=-3.61D+00 RLast= 9.29D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00240 0.00311 0.00351 0.00498 Eigenvalues --- 0.00548 0.00989 0.01268 0.01368 0.01501 Eigenvalues --- 0.01777 0.01796 0.01885 0.02053 0.02062 Eigenvalues --- 0.02126 0.02131 0.02156 0.02164 0.02172 Eigenvalues --- 0.02174 0.02186 0.02203 0.02208 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02278 0.02465 Eigenvalues --- 0.02505 0.02539 0.02953 0.03824 0.04212 Eigenvalues --- 0.04747 0.04936 0.05112 0.05413 0.05552 Eigenvalues --- 0.05596 0.05676 0.05891 0.05955 0.06554 Eigenvalues --- 0.07035 0.07938 0.08890 0.09334 0.12408 Eigenvalues --- 0.14057 0.15307 0.15476 0.15930 0.16000 Eigenvalues --- 0.16002 0.16004 0.16009 0.16013 0.16016 Eigenvalues --- 0.16059 0.16095 0.16311 0.16402 0.17226 Eigenvalues --- 0.17890 0.18779 0.19612 0.21214 0.22019 Eigenvalues --- 0.22484 0.22829 0.23009 0.23611 0.23793 Eigenvalues --- 0.24122 0.24487 0.24640 0.24946 0.25005 Eigenvalues --- 0.25119 0.25474 0.25832 0.26111 0.26524 Eigenvalues --- 0.27797 0.28438 0.29261 0.30931 0.31265 Eigenvalues --- 0.31900 0.32660 0.33415 0.34348 0.34446 Eigenvalues --- 0.34496 0.34522 0.34602 0.34830 0.35118 Eigenvalues --- 0.35400 0.35408 0.35441 0.35490 0.35494 Eigenvalues --- 0.35573 0.35633 0.35892 0.36022 0.36225 Eigenvalues --- 0.36808 0.40765 0.41226 0.41906 0.42565 Eigenvalues --- 0.42748 0.42972 0.44503 0.45386 0.45736 Eigenvalues --- 0.46486 0.46857 0.47155 0.47495 0.47554 Eigenvalues --- 0.47911 0.48291 0.49592 0.50461 0.51880 Eigenvalues --- 0.52962 0.53991 0.55264 0.56521 0.60835 Eigenvalues --- 0.64115 0.65848 1.26137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.35765306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50993 0.49007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 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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=-4.553576D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715045 2.562906 2 9 0 -3.569145 -1.141886 1.732317 3 9 0 -7.010469 -1.112026 -1.437620 4 8 0 -0.873476 0.289524 -1.258823 5 7 0 -2.130157 2.040755 0.730036 6 7 0 1.550132 -1.017928 0.230149 7 7 0 -1.822768 2.742863 -0.383040 8 7 0 -3.484066 3.761741 0.750023 9 7 0 8.660236 0.931261 -1.670426 10 6 0 -1.561190 -0.210096 -0.138944 11 6 0 -0.886811 -1.562555 0.256365 12 6 0 -1.437740 0.801625 1.025181 13 6 0 -3.038173 -0.457747 -0.476158 14 6 0 -0.805409 -2.514197 -0.940380 15 6 0 0.478307 -1.383658 0.866438 16 6 0 -3.968968 -0.907074 0.462169 17 6 0 -3.519360 -0.243086 -1.770074 18 6 0 2.652041 -0.968857 1.055483 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851054 -0.457121 -2.113407 21 6 0 -3.121536 2.659967 1.389434 22 6 0 2.404127 -1.316502 2.361230 23 6 0 -5.722503 -0.899727 -1.130315 24 6 0 3.948665 -0.565586 0.491679 25 6 0 -2.664993 3.762545 -0.327562 26 6 0 5.114085 -0.524611 1.273149 27 6 0 4.033023 -0.209936 -0.863090 28 6 0 6.325903 -0.140924 0.723251 29 6 0 5.239897 0.175389 -1.424869 30 6 0 6.396333 0.212357 -0.632988 31 6 0 7.644077 0.608568 -1.204824 32 1 0 -1.527241 -2.012061 1.021193 33 1 0 -0.379686 1.026515 1.181827 34 1 0 -1.858866 0.401623 1.947331 35 1 0 -0.152154 -2.101176 -1.710368 36 1 0 -1.796915 -2.678402 -1.369969 37 1 0 -0.404156 -3.480209 -0.623020 38 1 0 -1.071870 1.244835 -1.315720 39 1 0 -2.815574 0.094673 -2.522318 40 1 0 -5.989142 -1.481710 0.935501 41 1 0 -5.210967 -0.286994 -3.121827 42 1 0 -3.534972 2.283550 2.314775 43 1 0 3.087242 -1.361437 3.197304 44 1 0 -2.679230 4.528688 -1.090741 45 1 0 5.081683 -0.795732 2.323098 46 1 0 3.134183 -0.240074 -1.468338 47 1 0 7.219921 -0.113474 1.336940 48 1 0 5.293139 0.448519 -2.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076305 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130550 4.811440 7 N 5.931099 4.755611 6.548630 2.772548 1.351436 8 N 7.156884 5.001769 6.401165 4.786119 2.189809 9 N 9.352730 12.862129 15.805069 9.564147 11.109715 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841109 12 C 3.672956 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919231 14 C 3.916037 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146091 7.839913 3.023837 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484634 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401001 5.659779 19 C 6.536646 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959654 3.843437 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001229 24 C 3.979156 7.641255 11.141069 5.200819 6.618301 25 C 7.073231 5.395742 6.623959 4.017294 2.090244 26 C 4.702504 8.717244 12.437771 6.551686 7.704227 27 C 4.977127 8.086880 11.095160 4.947706 6.751922 28 C 6.077595 9.996605 13.545155 7.479636 8.732967 29 C 6.294650 9.449988 12.317836 6.116693 7.901956 30 C 6.767110 10.331476 13.496065 7.297105 8.826205 31 C 8.191692 11.722936 14.757044 8.523697 10.066305 32 H 2.767192 2.330724 6.076316 3.305023 4.107748 33 H 3.271530 3.895851 7.443262 2.596874 2.072908 34 H 3.416541 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944507 6.934645 2.537646 5.198429 36 H 4.784300 3.889198 5.444195 3.110254 5.176052 37 H 3.821160 4.586123 7.065072 3.851674 5.940613 38 H 5.208549 4.606881 6.390354 0.977352 2.436919 39 H 6.469773 4.494315 4.497759 2.325109 3.851602 40 H 6.938151 2.570366 2.609881 5.841435 5.228933 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867145 3.474771 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006411 6.396640 7.120225 4.610803 3.131536 45 H 4.433273 8.677884 12.667406 7.033623 7.911646 46 H 4.909590 7.482784 10.182103 4.047926 6.143965 47 H 6.775667 10.845179 14.532698 8.509023 9.614208 48 H 7.118504 9.937699 12.445361 6.287107 8.240316 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613481 10.715999 12.702529 0.000000 10 C 3.235606 2.974555 4.501467 10.398350 0.000000 11 C 2.497197 4.452132 5.944540 10.053742 1.562114 12 C 3.587510 2.428937 3.609079 10.452378 1.547258 13 C 4.676025 3.424878 4.416608 11.840962 1.535096 14 C 3.026141 5.383524 7.029941 10.099632 2.553896 15 C 1.299012 4.887159 6.495313 8.873471 2.558826 16 C 5.525087 4.317707 4.702747 12.939252 2.577695 17 C 5.504636 3.703806 4.731889 12.236485 2.548745 18 C 1.377602 5.989168 7.753946 6.865816 4.444512 19 C 6.855587 5.240278 5.255438 14.236026 3.867907 20 C 6.839732 4.733348 5.278891 13.589657 3.844831 21 C 6.057668 2.198939 1.324455 12.294768 3.606645 22 C 2.315159 6.471175 7.940741 7.774676 4.816508 23 C 7.399733 5.388396 5.502323 14.508873 4.333005 24 C 2.454786 6.709725 8.604533 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750755 4.127449 26 C 3.746061 7.844697 9.621573 4.833155 6.830243 27 C 2.830684 6.575694 8.653495 4.833759 5.640887 28 C 4.880602 8.714410 10.557793 3.511179 7.934381 29 C 4.216332 7.586737 9.679856 3.511460 6.932315 30 C 5.073881 8.603462 10.589293 2.591979 7.984029 31 C 6.468446 9.739184 11.730281 1.163398 9.302863 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968102 2.734437 4.159939 9.479694 2.160925 34 H 4.072481 3.303534 3.919849 11.136435 2.194391 35 H 2.799430 5.293153 7.178368 9.319629 2.833891 36 H 4.064514 5.510428 6.986866 11.066705 2.768307 37 H 3.257294 6.387227 7.988550 10.135153 3.502384 38 H 3.792716 1.917766 4.052258 9.743614 1.934182 39 H 5.279521 3.546137 4.960090 11.537756 2.710504 40 H 7.586387 6.078177 5.814086 15.073737 4.730559 41 H 7.581719 5.306682 5.862224 14.000035 4.714273 42 H 6.411217 3.228129 2.153158 12.900915 4.016818 43 H 3.359273 7.332963 8.684367 7.746581 5.836443 44 H 7.099098 2.103221 2.150437 11.910542 4.961049 45 H 4.111163 8.216829 9.829404 5.633541 7.108613 46 H 2.449312 5.886183 8.045922 5.652444 4.880033 47 H 5.847182 9.637802 11.398995 3.494314 8.904801 48 H 4.844581 7.763371 9.920055 3.495027 7.270865 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798016 5.178842 6.532324 24 C 4.942787 5.582764 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239365 6.575035 6.147306 26 C 6.174296 6.689305 8.338096 6.625600 4.732210 27 C 5.223746 5.875208 7.086108 5.359665 4.123699 28 C 7.366292 7.826475 9.445892 7.697772 5.979906 29 C 6.586619 7.140431 8.356277 6.634330 5.509397 30 C 7.548870 8.029287 9.459573 7.706729 6.310196 31 C 8.923278 9.353587 10.760039 9.011959 7.720579 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427754 5.608569 6.468561 41 H 5.633610 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465567 7.199423 5.796725 3.498568 44 H 6.490816 4.461997 5.036972 7.289447 6.982580 45 H 6.362572 6.836594 8.595471 6.947032 4.864009 46 H 4.570771 5.310861 6.255380 4.579384 3.716536 47 H 8.305816 8.711469 10.422780 8.680759 6.876344 48 H 7.048974 7.594061 8.615173 6.951277 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309115 6.827451 4.543664 4.997736 22 C 6.662613 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925049 7.809669 1.470285 9.275879 9.177870 25 C 4.912166 4.342334 7.250505 5.585151 5.076779 26 C 9.127202 9.158430 2.511254 10.494136 10.525080 27 C 8.140895 7.606721 2.482740 9.439726 8.975032 28 C 10.326641 10.156589 3.780624 11.685513 11.535639 29 C 9.462338 8.776040 3.762771 10.744363 10.134172 30 C 10.482937 9.991064 4.273865 11.805221 11.364134 31 C 11.829575 11.210136 5.702428 13.137337 12.573365 32 H 2.737797 3.858624 4.307650 3.969670 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122134 4.798113 4.169419 5.116661 35 H 4.551249 3.846315 4.098241 5.569471 4.994499 36 H 3.348454 3.009595 5.347763 4.130452 3.848967 37 H 4.528415 4.636722 4.297045 5.490401 5.579893 38 H 4.023031 2.900096 4.938679 5.077833 4.220805 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803137 7.102330 4.405328 5.371420 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798488 4.892559 7.953096 6.368140 5.533621 45 H 9.240657 9.541353 2.745902 10.611876 10.883772 46 H 7.390975 6.660382 2.670816 8.642602 8.014189 47 H 11.251057 11.180452 4.655795 12.619626 12.559117 48 H 9.810304 8.867535 4.630082 11.036477 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077951 8.854756 0.000000 24 C 7.822909 2.538640 9.811932 0.000000 25 C 2.090977 7.663048 5.632900 7.946342 0.000000 26 C 8.830658 3.025703 11.106259 1.403773 9.025299 27 C 8.031060 3.778099 9.783532 1.403212 7.805818 28 C 9.876381 4.409681 12.213745 2.425948 9.857864 29 C 9.165534 4.960028 11.018932 2.426825 8.749803 30 C 10.033485 5.219239 12.179912 2.803774 9.736772 31 C 11.262186 6.624176 13.451615 4.232355 10.816380 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663230 3.871272 34 H 2.646829 4.614800 5.108141 6.064803 4.137726 35 H 6.410499 4.871159 5.727891 4.901404 6.527613 36 H 6.153626 5.781468 4.316406 6.398548 6.582247 37 H 7.009700 4.633986 5.933047 5.355803 7.593165 38 H 3.677171 5.671240 5.124638 5.634722 3.139006 39 H 4.687873 7.285996 3.372942 7.434719 4.277022 40 H 5.057935 8.515102 2.162729 9.989808 6.336206 41 H 5.779427 9.439992 2.145514 9.850579 5.539735 42 H 1.081145 6.945173 5.175635 8.212556 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471604 44 H 3.136721 8.480735 6.223404 8.507919 1.081489 45 H 8.950217 2.727995 11.343161 2.165823 9.370959 46 H 7.463989 4.044411 8.887648 2.147325 7.138121 47 H 10.707029 5.068364 13.198935 3.408810 10.747354 48 H 9.519405 5.902180 11.178825 3.409979 8.883661 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394485 33 H 5.709277 5.018216 6.821885 6.252919 7.061928 34 H 7.066433 6.556434 8.293562 7.862274 8.651137 35 H 6.254614 4.670157 7.192378 5.859904 7.028219 36 H 7.706284 6.351254 8.763592 7.593673 8.719458 37 H 6.540795 5.517325 7.632625 6.772126 7.738332 38 H 6.935360 5.327397 7.797741 6.402658 7.570085 39 H 8.812978 7.053304 9.703392 8.130285 9.404395 40 H 11.149515 10.261390 12.389636 11.593474 12.598810 41 H 11.224035 9.516258 12.161633 10.597831 11.881628 42 H 9.152974 8.578510 10.278515 9.768706 10.564561 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584339 8.219533 10.304769 9.042977 10.060124 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381619 3.252019 0.000000 34 H 10.014231 2.606449 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739843 4.034339 2.600869 3.460905 3.492480 39 H 10.554818 4.319096 4.530184 4.581186 3.546099 40 H 13.957611 4.494127 6.149624 4.650798 6.438540 41 H 13.028011 5.806057 6.602122 6.116137 5.556534 42 H 11.839099 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667339 5.397666 5.926731 44 H 11.043144 6.969127 4.766307 5.189946 7.122159 45 H 4.580846 6.844873 5.869381 7.053090 6.735434 46 H 4.596605 5.573740 4.579835 6.083511 3.784480 47 H 2.676157 8.956404 7.686199 9.113851 8.220981 48 H 2.676175 8.048882 6.773182 8.408127 6.060894 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711905 2.412314 0.000000 40 H 4.931737 6.133111 6.056534 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357816 4.701333 43 H 6.815378 5.592310 6.667702 8.347309 9.354730 44 H 7.266264 8.338894 3.663047 4.661383 7.154443 45 H 8.031083 6.780889 7.434455 9.307929 11.178513 46 H 5.501895 4.871640 4.463085 6.051656 9.516048 47 H 9.757538 8.561711 8.811095 10.753993 13.285803 48 H 7.827142 7.163667 6.518265 8.116577 11.943054 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807391 4.167790 9.291561 0.000000 45 H 11.655242 9.150343 2.249900 10.011769 0.000000 46 H 8.507512 8.072066 4.798736 7.528575 4.298429 47 H 13.207486 11.062079 4.700787 11.199844 2.451540 48 H 10.549769 10.209304 6.348170 9.061915 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365840430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2726 1901. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000003166 -0.000002154 2 9 0.000000339 -0.000002321 -0.000000758 3 9 -0.000000153 0.000001407 -0.000000183 4 8 -0.000000247 0.000001548 0.000000629 5 7 0.000000007 -0.000001017 0.000002864 6 7 0.000000206 -0.000000165 -0.000001454 7 7 -0.000000265 0.000000334 0.000003914 8 7 -0.000000098 -0.000000970 0.000005307 9 7 -0.000000317 0.000002439 -0.000000022 10 6 -0.000000033 0.000000105 0.000000055 11 6 0.000000103 -0.000000327 -0.000001708 12 6 0.000000088 -0.000001276 0.000001329 13 6 -0.000000044 0.000000404 -0.000000002 14 6 -0.000000008 0.000001103 -0.000002845 15 6 0.000000095 -0.000001147 -0.000001514 16 6 0.000000077 -0.000000794 -0.000000457 17 6 -0.000000190 0.000001976 0.000000427 18 6 0.000000164 -0.000001257 -0.000001491 19 6 0.000000160 -0.000000490 -0.000000415 20 6 -0.000000339 0.000002329 0.000000275 21 6 0.000000172 -0.000002049 0.000003866 22 6 0.000000433 -0.000002759 -0.000001867 23 6 -0.000000167 0.000001095 -0.000000205 24 6 0.000000105 -0.000000427 -0.000001185 25 6 -0.000000167 0.000000189 0.000005009 26 6 0.000000143 -0.000001373 -0.000001301 27 6 -0.000000139 0.000001211 -0.000000662 28 6 0.000000155 -0.000000615 -0.000000976 29 6 -0.000000295 0.000001992 -0.000000510 30 6 -0.000000183 0.000001030 -0.000000510 31 6 -0.000000032 0.000001888 -0.000000358 32 1 0.000000232 -0.000001354 -0.000002121 33 1 0.000000123 -0.000001513 0.000001439 34 1 0.000000283 -0.000002525 0.000000886 35 1 -0.000000158 0.000002074 -0.000002441 36 1 -0.000000081 0.000001575 -0.000002918 37 1 0.000000076 0.000000710 -0.000004099 38 1 -0.000000213 0.000001493 0.000001802 39 1 -0.000000403 0.000002940 0.000000651 40 1 0.000000178 -0.000001462 -0.000000841 41 1 -0.000000449 0.000003566 0.000000544 42 1 0.000000209 -0.000003060 0.000003465 43 1 0.000000527 -0.000003810 -0.000002027 44 1 -0.000000394 0.000001208 0.000006090 45 1 0.000000368 -0.000002648 -0.000001630 46 1 -0.000000218 0.000001946 -0.000000652 47 1 0.000000220 -0.000001328 -0.000001122 48 1 -0.000000380 0.000003291 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001649 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 0.000000030 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 16 17 18 19 20 21 22 23 24 25 26 27 28 32 DE= -4.18D-11 DEPred=-4.55D-12 R= 9.19D+00 Trust test= 9.19D+00 RLast= 4.56D-05 DXMaxT set to 1.26D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00212 0.00327 0.00367 0.00477 Eigenvalues --- 0.00538 0.00985 0.01228 0.01380 0.01502 Eigenvalues --- 0.01776 0.01796 0.01887 0.02052 0.02062 Eigenvalues --- 0.02126 0.02132 0.02156 0.02162 0.02172 Eigenvalues --- 0.02174 0.02187 0.02203 0.02210 0.02229 Eigenvalues --- 0.02236 0.02261 0.02267 0.02279 0.02463 Eigenvalues --- 0.02506 0.02540 0.02958 0.03825 0.04108 Eigenvalues --- 0.04745 0.04930 0.05145 0.05430 0.05559 Eigenvalues --- 0.05595 0.05679 0.05905 0.05980 0.06551 Eigenvalues --- 0.07072 0.07925 0.08925 0.09330 0.12366 Eigenvalues --- 0.14358 0.15117 0.15386 0.15910 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16015 0.16022 Eigenvalues --- 0.16068 0.16094 0.16290 0.16388 0.17230 Eigenvalues --- 0.17892 0.18726 0.19484 0.21550 0.21989 Eigenvalues --- 0.22499 0.22757 0.23144 0.23613 0.23822 Eigenvalues --- 0.24138 0.24489 0.24636 0.24947 0.25001 Eigenvalues --- 0.25117 0.25491 0.25849 0.26225 0.26503 Eigenvalues --- 0.27796 0.28509 0.29261 0.30971 0.31203 Eigenvalues --- 0.31951 0.32364 0.33665 0.34369 0.34454 Eigenvalues --- 0.34508 0.34526 0.34637 0.34844 0.35170 Eigenvalues --- 0.35401 0.35409 0.35438 0.35482 0.35495 Eigenvalues --- 0.35570 0.35635 0.35890 0.36023 0.36507 Eigenvalues --- 0.36873 0.41149 0.41357 0.41949 0.42514 Eigenvalues --- 0.42675 0.42954 0.44495 0.45513 0.45839 Eigenvalues --- 0.46502 0.46932 0.47135 0.47484 0.47569 Eigenvalues --- 0.47859 0.48300 0.49755 0.50859 0.51895 Eigenvalues --- 0.52963 0.54312 0.55560 0.56543 0.60898 Eigenvalues --- 0.63964 0.66391 1.25972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.02928234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44134 0.55866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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-0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.608639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715050 2.562907 2 9 0 -3.569144 -1.141882 1.732319 3 9 0 -7.010471 -1.112025 -1.437616 4 8 0 -0.873475 0.289519 -1.258825 5 7 0 -2.130153 2.040755 0.730030 6 7 0 1.550130 -1.017929 0.230150 7 7 0 -1.822762 2.742861 -0.383046 8 7 0 -3.484057 3.761745 0.750015 9 7 0 8.660230 0.931274 -1.670424 10 6 0 -1.561190 -0.210099 -0.138945 11 6 0 -0.886812 -1.562557 0.256366 12 6 0 -1.437738 0.801625 1.025178 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805411 -2.514202 -0.940376 15 6 0 0.478306 -1.383661 0.866439 16 6 0 -3.968968 -0.907073 0.462170 17 6 0 -3.519361 -0.243089 -1.770074 18 6 0 2.652040 -0.968860 1.055484 19 6 0 -5.304214 -1.134349 0.171266 20 6 0 -4.851055 -0.457124 -2.113406 21 6 0 -3.121531 2.659971 1.389428 22 6 0 2.404127 -1.316506 2.361230 23 6 0 -5.722504 -0.899727 -1.130312 24 6 0 3.948663 -0.565586 0.491680 25 6 0 -2.664984 3.762545 -0.327570 26 6 0 5.114086 -0.524624 1.273147 27 6 0 4.033017 -0.209920 -0.863085 28 6 0 6.325903 -0.140934 0.723249 29 6 0 5.239891 0.175408 -1.424863 30 6 0 6.396329 0.212364 -0.632986 31 6 0 7.644072 0.608578 -1.204822 32 1 0 -1.527243 -2.012061 1.021195 33 1 0 -0.379683 1.026513 1.181824 34 1 0 -1.858865 0.401624 1.947328 35 1 0 -0.152155 -2.101183 -1.710365 36 1 0 -1.796918 -2.678406 -1.369966 37 1 0 -0.404160 -3.480214 -0.623015 38 1 0 -1.071866 1.244831 -1.315723 39 1 0 -2.815575 0.094667 -2.522319 40 1 0 -5.989143 -1.481705 0.935504 41 1 0 -5.210968 -0.286998 -3.121826 42 1 0 -3.534967 2.283556 2.314770 43 1 0 3.087242 -1.361441 3.197304 44 1 0 -2.679220 4.528686 -1.090750 45 1 0 5.081687 -0.795759 2.323092 46 1 0 3.134175 -0.240049 -1.468330 47 1 0 7.219924 -0.113494 1.336935 48 1 0 5.293129 0.448551 -2.473432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076309 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130548 4.811436 7 N 5.931102 4.755612 6.548632 2.772548 1.351436 8 N 7.156888 5.001771 6.401168 4.786118 2.189809 9 N 9.352730 12.862124 15.805067 9.564142 11.109703 10 C 3.861736 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672960 2.969876 6.386138 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420102 2.919232 14 C 3.916035 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484635 17 C 6.259463 3.616222 3.612953 2.746954 3.660105 18 C 2.538015 6.260285 9.979988 4.401000 5.659776 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959659 3.843438 6.110972 4.205477 1.342037 22 C 1.712012 6.008826 10.154196 5.140700 5.872964 23 C 7.497745 3.590300 1.341031 4.994387 5.001230 24 C 3.979156 7.641252 11.141068 5.200817 6.618295 25 C 7.073235 5.395744 6.623963 4.017293 2.090244 26 C 4.702504 8.717244 12.437771 6.551687 7.704229 27 C 4.977126 8.086874 11.095157 4.947698 6.751905 28 C 6.077595 9.996604 13.545155 7.479636 8.732966 29 C 6.294649 9.449982 12.317833 6.116685 7.901938 30 C 6.767110 10.331472 13.496063 7.297101 8.826195 31 C 8.191692 11.722932 14.757042 8.523692 10.066293 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271533 3.895850 7.443262 2.596875 2.072908 34 H 3.416545 2.313806 6.347285 3.356036 2.059651 35 H 4.384790 4.944507 6.934647 2.537646 5.198429 36 H 4.784299 3.889198 5.444195 3.110253 5.176052 37 H 3.821157 4.586122 7.065072 3.851674 5.940613 38 H 5.208551 4.606881 6.390356 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570366 2.609881 5.841436 5.228934 41 H 8.360949 5.195106 2.599123 4.755732 5.454049 42 H 5.867150 3.474772 6.139177 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186278 6.699521 44 H 8.006415 6.396642 7.120229 4.610803 3.131536 45 H 4.433273 8.677885 12.667408 7.033628 7.911655 46 H 4.909590 7.482776 10.182098 4.047912 6.143940 47 H 6.775667 10.845179 14.532698 8.509025 9.614211 48 H 7.118504 9.937692 12.445356 6.287096 8.240292 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961220 2.254297 0.000000 9 N 7.613481 10.715984 12.702512 0.000000 10 C 3.235604 2.974555 4.501467 10.398346 0.000000 11 C 2.497197 4.452131 5.944540 10.053742 1.562114 12 C 3.587506 2.428937 3.609078 10.452370 1.547258 13 C 4.676024 3.424879 4.416609 11.840958 1.535097 14 C 3.026143 5.383524 7.029941 10.099636 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317709 4.702749 12.939248 2.577695 17 C 5.504635 3.703808 4.731891 12.236482 2.548745 18 C 1.377602 5.989164 7.753942 6.865817 4.444512 19 C 6.855586 5.240280 5.255441 14.236022 3.867907 20 C 6.839731 4.733350 5.278893 13.589655 3.844831 21 C 6.057663 2.198939 1.324455 12.294754 3.606645 22 C 2.315159 6.471175 7.940741 7.774676 4.816508 23 C 7.399732 5.388399 5.502326 14.508871 4.333005 24 C 2.454786 6.709718 8.604526 5.395753 5.557206 25 C 6.397747 1.323696 1.353540 11.750738 4.127449 26 C 3.746061 7.844698 9.621574 4.833155 6.830244 27 C 2.830683 6.575675 8.653474 4.833759 5.640880 28 C 4.880602 8.714408 10.557790 3.511179 7.934381 29 C 4.216332 7.586716 9.679833 3.511461 6.932308 30 C 5.073881 8.603450 10.589279 2.591980 7.984025 31 C 6.468446 9.739170 11.730265 1.163398 9.302858 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968098 2.734437 4.159939 9.479685 2.160925 34 H 4.072478 3.303534 3.919849 11.136427 2.194391 35 H 2.799431 5.293153 7.178368 9.319631 2.833892 36 H 4.064515 5.510428 6.986866 11.066707 2.768307 37 H 3.257297 6.387227 7.988550 10.135160 3.502384 38 H 3.792713 1.917766 4.052258 9.743605 1.934183 39 H 5.279520 3.546138 4.960090 11.537753 2.710504 40 H 7.586386 6.078179 5.814089 15.073734 4.730559 41 H 7.581719 5.306685 5.862225 14.000033 4.714273 42 H 6.411213 3.228129 2.153158 12.900902 4.016818 43 H 3.359273 7.332963 8.684367 7.746581 5.836443 44 H 7.099093 2.103221 2.150437 11.910522 4.961049 45 H 4.111163 8.216838 9.829414 5.633541 7.108617 46 H 2.449312 5.886154 8.045893 5.652444 4.880022 47 H 5.847182 9.637804 11.398998 3.494314 8.904803 48 H 4.844581 7.763342 9.920024 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439053 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582759 7.054376 5.333771 3.585118 25 C 5.644429 3.478952 4.239366 6.575035 6.147305 26 C 6.174295 6.689306 8.338097 6.625598 4.732210 27 C 5.223745 5.875195 7.086103 5.359671 4.123699 28 C 7.366292 7.826474 9.445891 7.697772 5.979905 29 C 6.586619 7.140418 8.356271 6.634335 5.509397 30 C 7.548870 8.029280 9.459570 7.706731 6.310196 31 C 8.923278 9.353579 10.760035 9.011961 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626055 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289447 6.982579 45 H 6.362571 6.836601 8.595474 6.947028 4.864009 46 H 4.570770 5.310842 6.255372 4.579393 3.716535 47 H 8.305816 8.711471 10.422781 8.680757 6.876344 48 H 7.048974 7.594044 8.615166 6.951284 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309116 6.827448 4.543665 4.997737 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925047 7.809668 1.470285 9.275877 9.177869 25 C 4.912167 4.342336 7.250501 5.585154 5.076782 26 C 9.127202 9.158431 2.511254 10.494136 10.525081 27 C 8.140890 7.606716 2.482739 9.439721 8.975029 28 C 10.326641 10.156589 3.780624 11.685512 11.535639 29 C 9.462333 8.776035 3.762771 10.744359 10.134168 30 C 10.482934 9.991061 4.273865 11.805218 11.364132 31 C 11.829572 11.210133 5.702428 13.137334 12.573362 32 H 2.737796 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492568 3.631641 5.471888 5.749163 34 H 2.893254 4.122133 4.798111 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994501 36 H 3.348455 3.009595 5.347764 4.130452 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102328 4.405328 5.371419 43 H 7.581393 8.341028 2.220567 8.923285 9.593643 44 H 5.798490 4.892561 7.953091 6.368143 5.533624 45 H 9.240659 9.541356 2.745902 10.611877 10.883774 46 H 7.390967 6.660375 2.670815 8.642596 8.014184 47 H 11.251057 11.180453 4.655795 12.619626 12.559118 48 H 9.810297 8.867528 4.630082 11.036471 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822903 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632903 7.946334 0.000000 26 C 8.830659 3.025704 11.106259 1.403773 9.025300 27 C 8.031042 3.778098 9.783529 1.403212 7.805797 28 C 9.876379 4.409681 12.213745 2.425948 9.857861 29 C 9.165514 4.960027 11.018928 2.426825 8.749780 30 C 10.033474 5.219239 12.179909 2.803774 9.736758 31 C 11.262173 6.624176 13.451613 4.232355 10.816364 32 H 4.950275 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663224 3.871271 34 H 2.646830 4.614800 5.108140 6.064799 4.137726 35 H 6.410499 4.871158 5.727892 4.901405 6.527613 36 H 6.153627 5.781468 4.316406 6.398549 6.582247 37 H 7.009700 4.633985 5.933047 5.355807 7.593165 38 H 3.677171 5.671240 5.124640 5.634717 3.139005 39 H 4.687873 7.285997 3.372942 7.434719 4.277023 40 H 5.057937 8.515102 2.162728 9.989807 6.336209 41 H 5.779427 9.439993 2.145514 9.850578 5.539738 42 H 1.081145 6.945174 5.175635 8.212551 3.150593 43 H 7.615053 1.080595 9.826142 2.948870 8.471604 44 H 3.136721 8.480735 6.223408 8.507910 1.081489 45 H 8.950228 2.727996 11.343163 2.165823 9.370969 46 H 7.463963 4.044411 8.887643 2.147325 7.138090 47 H 10.707032 5.068365 13.198936 3.408810 10.747356 48 H 9.519379 5.902180 11.178819 3.409979 8.883628 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709278 5.018201 6.821884 6.252904 7.061920 34 H 7.066434 6.556423 8.293561 7.862263 8.651131 35 H 6.254612 4.670163 7.192377 5.859909 7.028220 36 H 7.706283 6.351259 8.763591 7.593678 8.719460 37 H 6.540793 5.517336 7.632625 6.772137 7.738338 38 H 6.935360 5.327383 7.797739 6.402644 7.570077 39 H 8.812979 7.053300 9.703393 8.130280 9.404393 40 H 11.149515 10.261386 12.389636 11.593470 12.598807 41 H 11.224036 9.516255 12.161634 10.597828 11.881626 42 H 9.152976 8.578494 10.278514 9.768688 10.564551 43 H 2.917317 4.325188 4.254352 5.325433 5.300759 44 H 9.584340 8.219510 10.304765 9.042952 10.060108 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381610 3.252018 0.000000 34 H 10.014224 2.606448 1.778893 0.000000 35 H 8.269192 3.059450 4.266029 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527126 1.776036 37 H 9.046035 2.473907 4.854752 4.877653 1.774137 38 H 8.739834 4.034339 2.600869 3.460905 3.492481 39 H 10.554815 4.319096 4.530185 4.581186 3.546101 40 H 13.957608 4.494126 6.149623 4.650797 6.438541 41 H 13.028009 5.806057 6.602123 6.116136 5.556536 42 H 11.839088 4.914938 3.580439 2.546762 6.846244 43 H 6.635088 5.143173 4.667339 5.397667 5.926730 44 H 11.043126 6.969127 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869389 7.053097 6.735429 46 H 4.596605 5.573740 4.579813 6.083495 3.784490 47 H 2.676157 8.956404 7.686202 9.113853 8.220978 48 H 2.676175 8.048883 6.773163 8.408112 6.060902 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171043 4.711905 2.412316 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187041 4.508469 5.357815 4.701334 43 H 6.815378 5.592309 6.667702 8.347310 9.354729 44 H 7.266264 8.338894 3.663046 4.661385 7.154446 45 H 8.031079 6.780882 7.434460 9.307932 11.178514 46 H 5.501903 4.871657 4.463064 6.051648 9.516042 47 H 9.757536 8.561709 8.811097 10.753995 13.285804 48 H 7.827149 7.163682 6.518246 8.116570 11.943048 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610422 0.000000 44 H 5.807394 4.167790 9.291560 0.000000 45 H 11.655244 9.150354 2.249901 10.011778 0.000000 46 H 8.507507 8.072043 4.798736 7.528543 4.298429 47 H 13.207488 11.062083 4.700787 11.199845 2.451540 48 H 10.549764 10.209281 6.348170 9.061880 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367726821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003126 -0.000002139 2 9 0.000000311 -0.000002334 -0.000000735 3 9 -0.000000146 0.000001408 -0.000000190 4 8 -0.000000276 0.000001484 0.000000614 5 7 0.000000016 -0.000001036 0.000002922 6 7 0.000000125 -0.000000243 -0.000001424 7 7 -0.000000224 0.000000338 0.000003798 8 7 -0.000000078 -0.000001088 0.000005252 9 7 -0.000000287 0.000002452 -0.000000036 10 6 0.000000019 0.000000077 0.000000080 11 6 0.000000128 -0.000000378 -0.000001699 12 6 0.000000106 -0.000001330 0.000001325 13 6 -0.000000005 0.000000426 -0.000000016 14 6 -0.000000015 0.000001096 -0.000002835 15 6 0.000000141 -0.000001095 -0.000001581 16 6 0.000000076 -0.000000797 -0.000000415 17 6 -0.000000228 0.000001986 0.000000367 18 6 0.000000160 -0.000001162 -0.000001470 19 6 0.000000110 -0.000000492 -0.000000461 20 6 -0.000000318 0.000002337 0.000000281 21 6 0.000000105 -0.000001892 0.000003857 22 6 0.000000428 -0.000002837 -0.000001855 23 6 -0.000000146 0.000001091 -0.000000169 24 6 0.000000108 -0.000000429 -0.000001191 25 6 -0.000000221 0.000000261 0.000005147 26 6 0.000000216 -0.000001346 -0.000001298 27 6 -0.000000104 0.000001222 -0.000000721 28 6 0.000000146 -0.000000580 -0.000001091 29 6 -0.000000183 0.000001983 -0.000000436 30 6 -0.000000101 0.000001055 -0.000000556 31 6 -0.000000275 0.000001807 -0.000000250 32 1 0.000000245 -0.000001357 -0.000002133 33 1 0.000000125 -0.000001499 0.000001434 34 1 0.000000272 -0.000002513 0.000000891 35 1 -0.000000153 0.000002077 -0.000002451 36 1 -0.000000085 0.000001571 -0.000002921 37 1 0.000000075 0.000000720 -0.000004111 38 1 -0.000000252 0.000001524 0.000001809 39 1 -0.000000386 0.000002953 0.000000647 40 1 0.000000198 -0.000001465 -0.000000826 41 1 -0.000000444 0.000003568 0.000000549 42 1 0.000000228 -0.000003056 0.000003454 43 1 0.000000545 -0.000003817 -0.000002018 44 1 -0.000000387 0.000001190 0.000006097 45 1 0.000000362 -0.000002632 -0.000001616 46 1 -0.000000218 0.000001926 -0.000000658 47 1 0.000000192 -0.000001311 -0.000001110 48 1 -0.000000392 0.000003261 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001648 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 0.000000018 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 33 DE= 5.68D-11 DEPred=-3.61D-12 R=-1.58D+01 Trust test=-1.58D+01 RLast= 2.57D-05 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00228 0.00308 0.00349 0.00468 Eigenvalues --- 0.00545 0.00989 0.01238 0.01373 0.01501 Eigenvalues --- 0.01776 0.01796 0.01889 0.02052 0.02062 Eigenvalues --- 0.02126 0.02131 0.02156 0.02165 0.02172 Eigenvalues --- 0.02175 0.02186 0.02203 0.02209 0.02229 Eigenvalues --- 0.02236 0.02261 0.02268 0.02278 0.02460 Eigenvalues --- 0.02506 0.02549 0.02952 0.03827 0.04219 Eigenvalues --- 0.04762 0.04938 0.05140 0.05464 0.05568 Eigenvalues --- 0.05598 0.05676 0.05897 0.06020 0.06583 Eigenvalues --- 0.07053 0.07894 0.08899 0.09346 0.12386 Eigenvalues --- 0.14076 0.15263 0.15493 0.15940 0.16001 Eigenvalues --- 0.16003 0.16005 0.16010 0.16016 0.16027 Eigenvalues --- 0.16069 0.16094 0.16320 0.16419 0.17243 Eigenvalues --- 0.17893 0.18784 0.19711 0.21220 0.21987 Eigenvalues --- 0.22495 0.22837 0.23019 0.23605 0.23799 Eigenvalues --- 0.24132 0.24495 0.24626 0.24952 0.25007 Eigenvalues --- 0.25136 0.25475 0.25864 0.26224 0.26547 Eigenvalues --- 0.27835 0.28547 0.29248 0.30834 0.31345 Eigenvalues --- 0.31861 0.32711 0.33473 0.34367 0.34447 Eigenvalues --- 0.34505 0.34526 0.34635 0.34843 0.35146 Eigenvalues --- 0.35401 0.35411 0.35448 0.35490 0.35500 Eigenvalues --- 0.35571 0.35633 0.35898 0.36017 0.36317 Eigenvalues --- 0.37011 0.40886 0.41290 0.41998 0.42642 Eigenvalues --- 0.42777 0.42975 0.44670 0.45418 0.45679 Eigenvalues --- 0.46512 0.46825 0.47178 0.47527 0.47557 Eigenvalues --- 0.47899 0.48299 0.49702 0.50724 0.51857 Eigenvalues --- 0.52910 0.54128 0.55306 0.56563 0.60839 Eigenvalues --- 0.63925 0.65762 1.26197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-5.42960513D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54367 0.45633 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 -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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.390678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715047 2.562907 2 9 0 -3.569146 -1.141885 1.732317 3 9 0 -7.010469 -1.112027 -1.437621 4 8 0 -0.873476 0.289522 -1.258823 5 7 0 -2.130155 2.040755 0.730033 6 7 0 1.550131 -1.017928 0.230150 7 7 0 -1.822764 2.742862 -0.383042 8 7 0 -3.484060 3.761745 0.750020 9 7 0 8.660233 0.931267 -1.670426 10 6 0 -1.561190 -0.210097 -0.138944 11 6 0 -0.886812 -1.562556 0.256366 12 6 0 -1.437740 0.801625 1.025180 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805410 -2.514200 -0.940377 15 6 0 0.478306 -1.383659 0.866439 16 6 0 -3.968969 -0.907074 0.462169 17 6 0 -3.519360 -0.243088 -1.770074 18 6 0 2.652040 -0.968858 1.055484 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851054 -0.457123 -2.113407 21 6 0 -3.121534 2.659970 1.389431 22 6 0 2.404127 -1.316504 2.361230 23 6 0 -5.722503 -0.899728 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664987 3.762546 -0.327565 26 6 0 5.114085 -0.524618 1.273147 27 6 0 4.033019 -0.209927 -0.863088 28 6 0 6.325903 -0.140930 0.723249 29 6 0 5.239893 0.175399 -1.424867 30 6 0 6.396331 0.212360 -0.632988 31 6 0 7.644074 0.608572 -1.204824 32 1 0 -1.527242 -2.012060 1.021195 33 1 0 -0.379685 1.026513 1.181827 34 1 0 -1.858867 0.401624 1.947330 35 1 0 -0.152154 -2.101180 -1.710365 36 1 0 -1.796917 -2.678404 -1.369966 37 1 0 -0.404158 -3.480211 -0.623016 38 1 0 -1.071868 1.244833 -1.315720 39 1 0 -2.815574 0.094670 -2.522318 40 1 0 -5.989143 -1.481709 0.935500 41 1 0 -5.210966 -0.286996 -3.121827 42 1 0 -3.534970 2.283554 2.314772 43 1 0 3.087243 -1.361438 3.197304 44 1 0 -2.679223 4.528688 -1.090744 45 1 0 5.081685 -0.795746 2.323094 46 1 0 3.134178 -0.240060 -1.468333 47 1 0 7.219923 -0.113485 1.336936 48 1 0 5.293133 0.448536 -2.473437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076308 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130548 4.811438 7 N 5.931100 4.755613 6.548632 2.772548 1.351436 8 N 7.156886 5.001773 6.401170 4.786119 2.189809 9 N 9.352730 12.862127 15.805067 9.564144 11.109709 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672958 2.969877 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008828 10.154197 5.140699 5.872964 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641254 11.141068 5.200817 6.618298 25 C 7.073233 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717245 12.437771 6.551686 7.704229 27 C 4.977126 8.086877 11.095157 4.947701 6.751913 28 C 6.077595 9.996605 13.545155 7.479636 8.732967 29 C 6.294649 9.449985 12.317833 6.116688 7.901947 30 C 6.767109 10.331475 13.496063 7.297103 8.826201 31 C 8.191692 11.722935 14.757042 8.523694 10.066299 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271531 3.895850 7.443262 2.596875 2.072908 34 H 3.416545 2.313807 6.347286 3.356036 2.059651 35 H 4.384790 4.944506 6.934645 2.537646 5.198429 36 H 4.784300 3.889197 5.444194 3.110254 5.176052 37 H 3.821158 4.586121 7.065071 3.851674 5.940613 38 H 5.208549 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938152 2.570367 2.609881 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867149 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186278 6.699521 44 H 8.006413 6.396643 7.120231 4.610803 3.131536 45 H 4.433273 8.677886 12.667407 7.033625 7.911652 46 H 4.909590 7.482780 10.182099 4.047918 6.143952 47 H 6.775667 10.845180 14.532698 8.509023 9.614210 48 H 7.118504 9.937696 12.445357 6.287101 8.240303 6 7 8 9 10 6 N 0.000000 7 N 5.088808 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613481 10.715991 12.702520 0.000000 10 C 3.235605 2.974555 4.501468 10.398348 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587508 2.428937 3.609079 10.452375 1.547258 13 C 4.676024 3.424879 4.416611 11.840960 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317709 4.702751 12.939250 2.577695 17 C 5.504635 3.703808 4.731892 12.236483 2.548745 18 C 1.377602 5.989165 7.753943 6.865817 4.444512 19 C 6.855586 5.240280 5.255443 14.236024 3.867907 20 C 6.839731 4.733350 5.278895 13.589655 3.844831 21 C 6.057666 2.198939 1.324455 12.294761 3.606645 22 C 2.315159 6.471174 7.940740 7.774676 4.816508 23 C 7.399732 5.388399 5.502328 14.508871 4.333005 24 C 2.454786 6.709721 8.604529 5.395753 5.557207 25 C 6.397749 1.323696 1.353540 11.750745 4.127449 26 C 3.746061 7.844697 9.621573 4.833155 6.830244 27 C 2.830684 6.575683 8.653483 4.833759 5.640883 28 C 4.880602 8.714409 10.557791 3.511179 7.934381 29 C 4.216332 7.586725 9.679843 3.511461 6.932312 30 C 5.073881 8.603455 10.589285 2.591980 7.984027 31 C 6.468446 9.739176 11.730272 1.163398 9.302861 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968101 2.734437 4.159939 9.479691 2.160925 34 H 4.072481 3.303534 3.919849 11.136433 2.194391 35 H 2.799430 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986867 11.066705 2.768307 37 H 3.257296 6.387227 7.988551 10.135156 3.502384 38 H 3.792714 1.917766 4.052258 9.743609 1.934183 39 H 5.279520 3.546138 4.960091 11.537753 2.710504 40 H 7.586386 6.078180 5.814091 15.073736 4.730559 41 H 7.581718 5.306684 5.862227 14.000032 4.714273 42 H 6.411216 3.228129 2.153158 12.900909 4.016818 43 H 3.359273 7.332962 8.684367 7.746581 5.836443 44 H 7.099094 2.103221 2.150437 11.910530 4.961049 45 H 4.111163 8.216833 9.829409 5.633541 7.108615 46 H 2.449312 5.886167 8.045906 5.652444 4.880027 47 H 5.847182 9.637802 11.398997 3.494314 8.904802 48 H 4.844581 7.763355 9.920038 3.495027 7.270860 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582762 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689307 8.338097 6.625598 4.732210 27 C 5.223746 5.875202 7.086105 5.359668 4.123699 28 C 7.366292 7.826476 9.445891 7.697771 5.979906 29 C 6.586619 7.140425 8.356273 6.634332 5.509397 30 C 7.548870 8.029285 9.459572 7.706730 6.310196 31 C 8.923278 9.353584 10.760037 9.011960 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362571 6.836598 8.595473 6.947029 4.864009 46 H 4.570770 5.310852 6.255375 4.579389 3.716536 47 H 8.305816 8.711472 10.422780 8.680757 6.876344 48 H 7.048974 7.594053 8.615169 6.951281 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827450 4.543667 4.997738 22 C 6.662614 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809668 1.470285 9.275878 9.177868 25 C 4.912169 4.342336 7.250502 5.585155 5.076783 26 C 9.127203 9.158430 2.511254 10.494136 10.525080 27 C 8.140893 7.606718 2.482740 9.439723 8.975029 28 C 10.326642 10.156589 3.780624 11.685512 11.535638 29 C 9.462336 8.776036 3.762771 10.744360 10.134169 30 C 10.482935 9.991062 4.273865 11.805219 11.364132 31 C 11.829574 11.210133 5.702428 13.137335 12.573362 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994499 36 H 3.348453 3.009595 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900097 4.938676 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102330 4.405330 5.371420 43 H 7.581394 8.341028 2.220567 8.923286 9.593643 44 H 5.798491 4.892562 7.953092 6.368145 5.533625 45 H 9.240659 9.541354 2.745902 10.611877 10.883773 46 H 7.390970 6.660377 2.670815 8.642598 8.014185 47 H 11.251057 11.180452 4.655795 12.619626 12.559117 48 H 9.810300 8.867530 4.630082 11.036473 10.190896 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077954 8.854757 0.000000 24 C 7.822906 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632904 7.946337 0.000000 26 C 8.830659 3.025703 11.106259 1.403773 9.025299 27 C 8.031051 3.778098 9.783529 1.403212 7.805806 28 C 9.876381 4.409681 12.213745 2.425948 9.857861 29 C 9.165524 4.960027 11.018929 2.426825 8.749790 30 C 10.033480 5.219239 12.179910 2.803774 9.736764 31 C 11.262180 6.624176 13.451613 4.232355 10.816370 32 H 4.950276 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663228 3.871271 34 H 2.646829 4.614802 5.108141 6.064803 4.137726 35 H 6.410499 4.871158 5.727891 4.901404 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355805 7.593166 38 H 3.677171 5.671239 5.124639 5.634718 3.139006 39 H 4.687873 7.285996 3.372942 7.434718 4.277023 40 H 5.057939 8.515103 2.162728 9.989808 6.336210 41 H 5.779428 9.439992 2.145514 9.850577 5.539738 42 H 1.081145 6.945175 5.175636 8.212554 3.150593 43 H 7.615053 1.080595 9.826143 2.948870 8.471603 44 H 3.136721 8.480734 6.223410 8.507913 1.081489 45 H 8.950224 2.727995 11.343162 2.165823 9.370963 46 H 7.463975 4.044411 8.887644 2.147325 7.138103 47 H 10.707032 5.068364 13.198935 3.408810 10.747354 48 H 9.519391 5.902180 11.178821 3.409979 8.883642 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018209 6.821886 6.252912 7.061925 34 H 7.066436 6.556429 8.293564 7.862270 8.651136 35 H 6.254612 4.670160 7.192377 5.859906 7.028219 36 H 7.706283 6.351256 8.763591 7.593675 8.719458 37 H 6.540794 5.517331 7.632624 6.772132 7.738335 38 H 6.935359 5.327389 7.797739 6.402650 7.570080 39 H 8.812977 7.053300 9.703391 8.130281 9.404393 40 H 11.149516 10.261388 12.389637 11.593472 12.598809 41 H 11.224035 9.516255 12.161632 10.597828 11.881625 42 H 9.152976 8.578503 10.278516 9.768697 10.564557 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584338 8.219519 10.304765 9.042962 10.060114 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381616 3.252018 0.000000 34 H 10.014229 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046032 2.473907 4.854753 4.877653 1.774137 38 H 8.739838 4.034339 2.600869 3.460905 3.492481 39 H 10.554815 4.319097 4.530185 4.581185 3.546101 40 H 13.957610 4.494127 6.149624 4.650798 6.438539 41 H 13.028009 5.806058 6.602123 6.116136 5.556534 42 H 11.839094 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667339 5.397668 5.926730 44 H 11.043133 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869386 7.053096 6.735430 46 H 4.596605 5.573740 4.579825 6.083503 3.784485 47 H 2.676157 8.956404 7.686202 9.113854 8.220979 48 H 2.676175 8.048882 6.773174 8.408120 6.060898 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701336 43 H 6.815378 5.592309 6.667701 8.347309 9.354731 44 H 7.266265 8.338894 3.663046 4.661385 7.154448 45 H 8.031081 6.780884 7.434457 9.307930 11.178515 46 H 5.501899 4.871649 4.463073 6.051650 9.516044 47 H 9.757537 8.561709 8.811095 10.753993 13.285805 48 H 7.827145 7.163675 6.518254 8.116572 11.943050 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807395 4.167790 9.291559 0.000000 45 H 11.655242 9.150350 2.249900 10.011772 0.000000 46 H 8.507507 8.072054 4.798736 7.528556 4.298429 47 H 13.207486 11.062083 4.700787 11.199843 2.451540 48 H 10.549764 10.209292 6.348170 9.061895 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366033559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3212 2893. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000003138 -0.000002144 2 9 0.000000329 -0.000002332 -0.000000733 3 9 -0.000000157 0.000001407 -0.000000194 4 8 -0.000000232 0.000001518 0.000000615 5 7 -0.000000000 -0.000000999 0.000002908 6 7 0.000000067 -0.000000223 -0.000001402 7 7 -0.000000223 0.000000321 0.000003825 8 7 -0.000000102 -0.000001082 0.000005268 9 7 -0.000000253 0.000002467 -0.000000051 10 6 -0.000000006 0.000000067 0.000000080 11 6 0.000000117 -0.000000359 -0.000001690 12 6 0.000000095 -0.000001331 0.000001320 13 6 -0.000000033 0.000000418 -0.000000002 14 6 -0.000000019 0.000001099 -0.000002846 15 6 0.000000184 -0.000001093 -0.000001614 16 6 0.000000098 -0.000000777 -0.000000437 17 6 -0.000000238 0.000001978 0.000000367 18 6 0.000000160 -0.000001208 -0.000001457 19 6 0.000000082 -0.000000494 -0.000000475 20 6 -0.000000309 0.000002339 0.000000283 21 6 0.000000143 -0.000001953 0.000003871 22 6 0.000000420 -0.000002825 -0.000001834 23 6 -0.000000135 0.000001095 -0.000000156 24 6 0.000000100 -0.000000436 -0.000001187 25 6 -0.000000195 0.000000254 0.000005104 26 6 0.000000296 -0.000001343 -0.000001278 27 6 -0.000000089 0.000001255 -0.000000801 28 6 0.000000153 -0.000000552 -0.000001216 29 6 -0.000000062 0.000002000 -0.000000359 30 6 -0.000000021 0.000001089 -0.000000599 31 6 -0.000000506 0.000001730 -0.000000150 32 1 0.000000240 -0.000001359 -0.000002127 33 1 0.000000122 -0.000001504 0.000001433 34 1 0.000000275 -0.000002514 0.000000888 35 1 -0.000000158 0.000002073 -0.000002446 36 1 -0.000000081 0.000001571 -0.000002917 37 1 0.000000076 0.000000719 -0.000004109 38 1 -0.000000241 0.000001518 0.000001806 39 1 -0.000000392 0.000002940 0.000000650 40 1 0.000000204 -0.000001463 -0.000000817 41 1 -0.000000448 0.000003567 0.000000544 42 1 0.000000226 -0.000003041 0.000003458 43 1 0.000000549 -0.000003811 -0.000002017 44 1 -0.000000392 0.000001196 0.000006093 45 1 0.000000360 -0.000002657 -0.000001606 46 1 -0.000000232 0.000001937 -0.000000649 47 1 0.000000164 -0.000001336 -0.000001107 48 1 -0.000000418 0.000003272 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001649 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 0.000000028 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 34 DE= -2.82D-11 DEPred=-1.39D-12 R= 2.03D+01 Trust test= 2.03D+01 RLast= 1.19D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00211 0.00329 0.00359 0.00463 Eigenvalues --- 0.00539 0.00981 0.01199 0.01381 0.01503 Eigenvalues --- 0.01774 0.01798 0.01888 0.02052 0.02062 Eigenvalues --- 0.02126 0.02132 0.02156 0.02163 0.02172 Eigenvalues --- 0.02175 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02460 Eigenvalues --- 0.02506 0.02551 0.02959 0.03827 0.04126 Eigenvalues --- 0.04754 0.04930 0.05160 0.05478 0.05579 Eigenvalues --- 0.05596 0.05679 0.05909 0.06020 0.06584 Eigenvalues --- 0.07072 0.07922 0.08922 0.09336 0.12370 Eigenvalues --- 0.14345 0.15081 0.15311 0.15915 0.16000 Eigenvalues --- 0.16003 0.16005 0.16008 0.16017 0.16032 Eigenvalues --- 0.16058 0.16094 0.16279 0.16430 0.17250 Eigenvalues --- 0.17930 0.18673 0.19501 0.21402 0.21959 Eigenvalues --- 0.22492 0.22745 0.23144 0.23652 0.23842 Eigenvalues --- 0.24157 0.24518 0.24616 0.24949 0.25004 Eigenvalues --- 0.25131 0.25492 0.25863 0.26303 0.26514 Eigenvalues --- 0.27821 0.28541 0.29273 0.30862 0.31459 Eigenvalues --- 0.31927 0.32340 0.33677 0.34380 0.34453 Eigenvalues --- 0.34515 0.34536 0.34648 0.34849 0.35171 Eigenvalues --- 0.35402 0.35416 0.35442 0.35485 0.35497 Eigenvalues --- 0.35574 0.35649 0.35893 0.36011 0.36591 Eigenvalues --- 0.37011 0.40836 0.41291 0.42049 0.42517 Eigenvalues --- 0.42676 0.42992 0.44450 0.45541 0.45906 Eigenvalues --- 0.46516 0.46968 0.47186 0.47501 0.47577 Eigenvalues --- 0.47839 0.48312 0.49813 0.51005 0.51867 Eigenvalues --- 0.52909 0.54411 0.55545 0.56602 0.60868 Eigenvalues --- 0.63791 0.66094 1.25904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.77150226D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52446 0.47554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.050263D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715053 2.562907 2 9 0 -3.569145 -1.141883 1.732319 3 9 0 -7.010471 -1.112024 -1.437617 4 8 0 -0.873476 0.289518 -1.258825 5 7 0 -2.130152 2.040755 0.730031 6 7 0 1.550130 -1.017929 0.230150 7 7 0 -1.822761 2.742860 -0.383046 8 7 0 -3.484055 3.761746 0.750016 9 7 0 8.660229 0.931276 -1.670423 10 6 0 -1.561190 -0.210099 -0.138945 11 6 0 -0.886812 -1.562557 0.256366 12 6 0 -1.437738 0.801625 1.025178 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805411 -2.514202 -0.940376 15 6 0 0.478306 -1.383662 0.866439 16 6 0 -3.968969 -0.907073 0.462170 17 6 0 -3.519360 -0.243089 -1.770074 18 6 0 2.652039 -0.968861 1.055484 19 6 0 -5.304215 -1.134349 0.171266 20 6 0 -4.851055 -0.457124 -2.113406 21 6 0 -3.121529 2.659972 1.389429 22 6 0 2.404127 -1.316509 2.361230 23 6 0 -5.722504 -0.899726 -1.130313 24 6 0 3.948663 -0.565586 0.491680 25 6 0 -2.664983 3.762545 -0.327569 26 6 0 5.114085 -0.524621 1.273147 27 6 0 4.033017 -0.209922 -0.863086 28 6 0 6.325902 -0.140930 0.723249 29 6 0 5.239891 0.175406 -1.424864 30 6 0 6.396328 0.212365 -0.632986 31 6 0 7.644071 0.608579 -1.204822 32 1 0 -1.527243 -2.012061 1.021195 33 1 0 -0.379683 1.026512 1.181824 34 1 0 -1.858865 0.401624 1.947329 35 1 0 -0.152155 -2.101184 -1.710365 36 1 0 -1.796918 -2.678406 -1.369966 37 1 0 -0.404161 -3.480214 -0.623015 38 1 0 -1.071867 1.244830 -1.315723 39 1 0 -2.815574 0.094667 -2.522319 40 1 0 -5.989143 -1.481705 0.935504 41 1 0 -5.210968 -0.286997 -3.121826 42 1 0 -3.534965 2.283557 2.314771 43 1 0 3.087243 -1.361444 3.197303 44 1 0 -2.679218 4.528687 -1.090749 45 1 0 5.081686 -0.795753 2.323093 46 1 0 3.134176 -0.240053 -1.468331 47 1 0 7.219922 -0.113488 1.336936 48 1 0 5.293130 0.448547 -2.473434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611312 4.273463 6.297539 0.000000 5 N 5.076311 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130548 4.811435 7 N 5.931103 4.755613 6.548632 2.772548 1.351436 8 N 7.156889 5.001773 6.401171 4.786119 2.189809 9 N 9.352730 12.862124 15.805066 9.564141 11.109701 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659776 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154197 5.140700 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641253 11.141068 5.200817 6.618294 25 C 7.073236 5.395745 6.623964 4.017294 2.090244 26 C 4.702504 8.717244 12.437771 6.551686 7.704226 27 C 4.977126 8.086875 11.095157 4.947699 6.751905 28 C 6.077595 9.996604 13.545154 7.479635 8.732963 29 C 6.294649 9.449982 12.317833 6.116685 7.901938 30 C 6.767109 10.331472 13.496062 7.297101 8.826194 31 C 8.191692 11.722932 14.757041 8.523692 10.066291 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271535 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313807 6.347286 3.356036 2.059651 35 H 4.384789 4.944507 6.934647 2.537646 5.198429 36 H 4.784299 3.889198 5.444195 3.110253 5.176052 37 H 3.821156 4.586122 7.065072 3.851674 5.940613 38 H 5.208552 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325108 3.851602 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867151 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113439 6.186279 6.699523 44 H 8.006416 6.396643 7.120231 4.610803 3.131536 45 H 4.433273 8.677885 12.667408 7.033626 7.911652 46 H 4.909590 7.482778 10.182098 4.047914 6.143942 47 H 6.775667 10.845179 14.532698 8.509023 9.614207 48 H 7.118504 9.937693 12.445356 6.287097 8.240293 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961219 2.254297 0.000000 9 N 7.613481 10.715982 12.702509 0.000000 10 C 3.235604 2.974555 4.501468 10.398345 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587506 2.428937 3.609079 10.452369 1.547258 13 C 4.676023 3.424879 4.416611 11.840957 1.535096 14 C 3.026143 5.383524 7.029942 10.099636 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317709 4.702751 12.939248 2.577695 17 C 5.504635 3.703807 4.731893 12.236481 2.548745 18 C 1.377602 5.989164 7.753941 6.865816 4.444511 19 C 6.855586 5.240280 5.255443 14.236022 3.867907 20 C 6.839731 4.733350 5.278895 13.589653 3.844831 21 C 6.057663 2.198939 1.324455 12.294751 3.606645 22 C 2.315159 6.471176 7.940741 7.774675 4.816509 23 C 7.399732 5.388399 5.502329 14.508870 4.333005 24 C 2.454786 6.709717 8.604524 5.395752 5.557206 25 C 6.397746 1.323696 1.353540 11.750735 4.127449 26 C 3.746061 7.844696 9.621570 4.833154 6.830243 27 C 2.830684 6.575675 8.653474 4.833758 5.640881 28 C 4.880602 8.714405 10.557786 3.511179 7.934380 29 C 4.216332 7.586716 9.679833 3.511460 6.932309 30 C 5.073881 8.603448 10.589277 2.591979 7.984025 31 C 6.468446 9.739168 11.730262 1.163398 9.302858 32 H 3.329306 4.966740 6.102418 10.940413 2.143396 33 H 2.968097 2.734437 4.159939 9.479683 2.160925 34 H 4.072478 3.303534 3.919849 11.136427 2.194391 35 H 2.799430 5.293153 7.178369 9.319631 2.833892 36 H 4.064515 5.510428 6.986868 11.066707 2.768306 37 H 3.257298 6.387227 7.988551 10.135160 3.502384 38 H 3.792712 1.917766 4.052258 9.743604 1.934183 39 H 5.279520 3.546138 4.960092 11.537752 2.710504 40 H 7.586386 6.078179 5.814091 15.073734 4.730559 41 H 7.581718 5.306684 5.862228 14.000031 4.714273 42 H 6.411213 3.228129 2.153158 12.900899 4.016818 43 H 3.359273 7.332964 8.684368 7.746580 5.836444 44 H 7.099092 2.103221 2.150437 11.910519 4.961049 45 H 4.111163 8.216834 9.829409 5.633540 7.108616 46 H 2.449312 5.886157 8.045896 5.652444 4.880023 47 H 5.847182 9.637800 11.398993 3.494313 8.904801 48 H 4.844581 7.763344 9.920025 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582759 7.054376 5.333771 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689305 8.338096 6.625599 4.732210 27 C 5.223746 5.875196 7.086103 5.359671 4.123699 28 C 7.366292 7.826472 9.445891 7.697772 5.979906 29 C 6.586619 7.140419 8.356271 6.634335 5.509397 30 C 7.548870 8.029279 9.459570 7.706732 6.310196 31 C 8.923277 9.353578 10.760035 9.011962 7.720579 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468561 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465569 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362571 6.836598 8.595473 6.947029 4.864009 46 H 4.570770 5.310845 6.255372 4.579392 3.716536 47 H 8.305816 8.711469 10.422780 8.680758 6.876344 48 H 7.048974 7.594045 8.615166 6.951284 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827447 4.543667 4.997739 22 C 6.662613 7.301206 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809668 1.470285 9.275877 9.177868 25 C 4.912169 4.342337 7.250501 5.585155 5.076783 26 C 9.127202 9.158430 2.511254 10.494135 10.525080 27 C 8.140891 7.606716 2.482740 9.439722 8.975029 28 C 10.326640 10.156588 3.780624 11.685512 11.535638 29 C 9.462333 8.776035 3.762771 10.744359 10.134168 30 C 10.482933 9.991061 4.273865 11.805218 11.364131 31 C 11.829571 11.210132 5.702427 13.137333 12.573361 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169419 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348455 3.009595 5.347763 4.130452 3.848967 37 H 4.528415 4.636722 4.297047 5.490400 5.579893 38 H 4.023032 2.900097 4.938676 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102327 4.405331 5.371422 43 H 7.581394 8.341029 2.220567 8.923286 9.593643 44 H 5.798491 4.892562 7.953090 6.368145 5.533625 45 H 9.240658 9.541354 2.745902 10.611877 10.883773 46 H 7.390968 6.660375 2.670815 8.642596 8.014184 47 H 11.251056 11.180452 4.655795 12.619625 12.559117 48 H 9.810298 8.867528 4.630082 11.036471 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822902 2.538640 9.811931 0.000000 25 C 2.090977 7.663048 5.632904 7.946332 0.000000 26 C 8.830656 3.025703 11.106259 1.403773 9.025296 27 C 8.031043 3.778098 9.783529 1.403212 7.805798 28 C 9.876376 4.409681 12.213744 2.425948 9.857857 29 C 9.165514 4.960027 11.018928 2.426825 8.749780 30 C 10.033472 5.219239 12.179909 2.803774 9.736756 31 C 11.262171 6.624175 13.451612 4.232354 10.816361 32 H 4.950276 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824963 6.132056 4.663224 3.871271 34 H 2.646830 4.614802 5.108141 6.064799 4.137726 35 H 6.410500 4.871157 5.727892 4.901405 6.527614 36 H 6.153628 5.781467 4.316406 6.398549 6.582247 37 H 7.009701 4.633985 5.933047 5.355807 7.593166 38 H 3.677171 5.671240 5.124639 5.634716 3.139005 39 H 4.687874 7.285996 3.372942 7.434718 4.277024 40 H 5.057939 8.515103 2.162728 9.989807 6.336210 41 H 5.779429 9.439993 2.145514 9.850577 5.539739 42 H 1.081145 6.945175 5.175637 8.212550 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471605 44 H 3.136721 8.480735 6.223409 8.507909 1.081489 45 H 8.950223 2.727995 11.343162 2.165823 9.370964 46 H 7.463965 4.044411 8.887643 2.147325 7.138093 47 H 10.707028 5.068364 13.198935 3.408810 10.747351 48 H 9.519380 5.902180 11.178819 3.409979 8.883629 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709277 5.018202 6.821883 6.252904 7.061919 34 H 7.066433 6.556424 8.293560 7.862263 8.651130 35 H 6.254612 4.670162 7.192377 5.859909 7.028221 36 H 7.706283 6.351258 8.763592 7.593677 8.719460 37 H 6.540795 5.517335 7.632626 6.772137 7.738339 38 H 6.935359 5.327384 7.797738 6.402645 7.570076 39 H 8.812978 7.053299 9.703391 8.130279 9.404392 40 H 11.149515 10.261387 12.389636 11.593471 12.598807 41 H 11.224035 9.516255 12.161632 10.597827 11.881625 42 H 9.152973 8.578495 10.278511 9.768688 10.564549 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584336 8.219510 10.304761 9.042951 10.060106 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381609 3.252018 0.000000 34 H 10.014223 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266029 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527126 1.776036 37 H 9.046036 2.473906 4.854752 4.877653 1.774137 38 H 8.739833 4.034339 2.600869 3.460905 3.492480 39 H 10.554814 4.319096 4.530185 4.581186 3.546101 40 H 13.957608 4.494126 6.149624 4.650798 6.438541 41 H 13.028008 5.806057 6.602123 6.116136 5.556535 42 H 11.839085 4.914939 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667340 5.397669 5.926729 44 H 11.043123 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844873 5.869386 7.053095 6.735430 46 H 4.596605 5.573740 4.579816 6.083497 3.784489 47 H 2.676157 8.956404 7.686199 9.113851 8.220979 48 H 2.676175 8.048883 6.773164 8.408113 6.060901 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357816 4.701337 43 H 6.815377 5.592308 6.667703 8.347310 9.354731 44 H 7.266265 8.338894 3.663046 4.661385 7.154447 45 H 8.031080 6.780884 7.434458 9.307931 11.178515 46 H 5.501902 4.871655 4.463066 6.051649 9.516043 47 H 9.757537 8.561711 8.811094 10.753993 13.285804 48 H 7.827148 7.163681 6.518247 8.116570 11.943049 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807395 4.167790 9.291561 0.000000 45 H 11.655243 9.150349 2.249900 10.011773 0.000000 46 H 8.507507 8.072045 4.798736 7.528545 4.298429 47 H 13.207486 11.062079 4.700787 11.199840 2.451540 48 H 10.549763 10.209281 6.348170 9.061881 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367157831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2347 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3364 2815. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003146 -0.000002108 2 9 0.000000324 -0.000002332 -0.000000748 3 9 -0.000000158 0.000001405 -0.000000201 4 8 -0.000000210 0.000001497 0.000000614 5 7 0.000000003 -0.000001026 0.000002929 6 7 0.000000113 -0.000000219 -0.000001372 7 7 -0.000000191 0.000000365 0.000003773 8 7 -0.000000064 -0.000001121 0.000005264 9 7 -0.000000331 0.000002435 -0.000000018 10 6 -0.000000005 0.000000069 0.000000067 11 6 0.000000116 -0.000000374 -0.000001687 12 6 0.000000115 -0.000001363 0.000001316 13 6 -0.000000039 0.000000415 0.000000031 14 6 -0.000000023 0.000001099 -0.000002848 15 6 0.000000184 -0.000001077 -0.000001638 16 6 0.000000100 -0.000000782 -0.000000422 17 6 -0.000000255 0.000001986 0.000000340 18 6 0.000000208 -0.000001203 -0.000001489 19 6 0.000000079 -0.000000494 -0.000000490 20 6 -0.000000306 0.000002340 0.000000282 21 6 0.000000074 -0.000001883 0.000003869 22 6 0.000000423 -0.000002800 -0.000001879 23 6 -0.000000130 0.000001088 -0.000000135 24 6 0.000000095 -0.000000439 -0.000001172 25 6 -0.000000231 0.000000252 0.000005140 26 6 0.000000169 -0.000001352 -0.000001291 27 6 -0.000000148 0.000001212 -0.000000699 28 6 0.000000105 -0.000000626 -0.000000932 29 6 -0.000000307 0.000001975 -0.000000504 30 6 -0.000000160 0.000001040 -0.000000544 31 6 -0.000000016 0.000001893 -0.000000373 32 1 0.000000238 -0.000001356 -0.000002127 33 1 0.000000130 -0.000001500 0.000001436 34 1 0.000000267 -0.000002517 0.000000895 35 1 -0.000000156 0.000002074 -0.000002448 36 1 -0.000000080 0.000001572 -0.000002915 37 1 0.000000076 0.000000721 -0.000004108 38 1 -0.000000252 0.000001537 0.000001811 39 1 -0.000000389 0.000002945 0.000000652 40 1 0.000000210 -0.000001466 -0.000000815 41 1 -0.000000450 0.000003568 0.000000545 42 1 0.000000232 -0.000003050 0.000003455 43 1 0.000000541 -0.000003808 -0.000002024 44 1 -0.000000384 0.000001188 0.000006096 45 1 0.000000375 -0.000002637 -0.000001632 46 1 -0.000000202 0.000001934 -0.000000652 47 1 0.000000223 -0.000001317 -0.000001101 48 1 -0.000000382 0.000003277 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000017 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 DE= -6.82D-12 DEPred=-1.05D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 8.16D-06 DXMaxT set to 6.31D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00226 0.00304 0.00341 0.00462 Eigenvalues --- 0.00542 0.00989 0.01229 0.01377 0.01502 Eigenvalues --- 0.01773 0.01797 0.01890 0.02053 0.02062 Eigenvalues --- 0.02126 0.02132 0.02156 0.02165 0.02172 Eigenvalues --- 0.02175 0.02187 0.02203 0.02209 0.02230 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02459 Eigenvalues --- 0.02506 0.02558 0.02954 0.03830 0.04192 Eigenvalues --- 0.04758 0.04935 0.05147 0.05505 0.05585 Eigenvalues --- 0.05599 0.05678 0.05903 0.06064 0.06604 Eigenvalues --- 0.07055 0.07910 0.08894 0.09350 0.12381 Eigenvalues --- 0.14215 0.15183 0.15428 0.15941 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16018 0.16037 Eigenvalues --- 0.16065 0.16093 0.16301 0.16453 0.17252 Eigenvalues --- 0.17912 0.18748 0.19702 0.21198 0.21971 Eigenvalues --- 0.22497 0.22820 0.23053 0.23608 0.23845 Eigenvalues --- 0.24156 0.24513 0.24608 0.24951 0.25006 Eigenvalues --- 0.25149 0.25488 0.25869 0.26302 0.26536 Eigenvalues --- 0.27846 0.28598 0.29263 0.30797 0.31507 Eigenvalues --- 0.31862 0.32651 0.33553 0.34383 0.34450 Eigenvalues --- 0.34514 0.34532 0.34649 0.34851 0.35180 Eigenvalues --- 0.35402 0.35413 0.35456 0.35487 0.35506 Eigenvalues --- 0.35563 0.35628 0.35901 0.36021 0.36463 Eigenvalues --- 0.37117 0.41105 0.41237 0.41949 0.42616 Eigenvalues --- 0.42704 0.43032 0.44559 0.45479 0.45674 Eigenvalues --- 0.46524 0.46820 0.47202 0.47536 0.47565 Eigenvalues --- 0.47866 0.48313 0.49748 0.50955 0.51867 Eigenvalues --- 0.52872 0.54273 0.55358 0.56619 0.60851 Eigenvalues --- 0.63716 0.65696 1.26135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.55988211D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71207 0.28793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 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2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 -0.00000 0.00000 2.09847 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 -0.00000 0.00000 0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 0.00000 0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 D5 -2.80442 0.00000 -0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 -0.00000 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0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 0.00000 -0.00000 0.00000 0.00000 3.13916 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11636 -0.00000 -0.00000 0.00000 0.00000 -3.11636 D90 0.02560 -0.00000 -0.00000 0.00000 0.00000 0.02560 D91 0.02447 -0.00000 -0.00000 0.00000 0.00000 0.02447 D92 -3.11675 -0.00000 -0.00000 0.00000 -0.00000 -3.11675 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.470905D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562908 2 9 0 -3.569146 -1.141885 1.732317 3 9 0 -7.010469 -1.112027 -1.437621 4 8 0 -0.873475 0.289521 -1.258823 5 7 0 -2.130155 2.040755 0.730033 6 7 0 1.550130 -1.017928 0.230150 7 7 0 -1.822763 2.742862 -0.383043 8 7 0 -3.484059 3.761745 0.750018 9 7 0 8.660232 0.931268 -1.670426 10 6 0 -1.561190 -0.210098 -0.138944 11 6 0 -0.886812 -1.562556 0.256367 12 6 0 -1.437740 0.801625 1.025180 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805410 -2.514200 -0.940376 15 6 0 0.478306 -1.383660 0.866440 16 6 0 -3.968969 -0.907074 0.462169 17 6 0 -3.519360 -0.243088 -1.770074 18 6 0 2.652040 -0.968858 1.055484 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851053 -0.457123 -2.113407 21 6 0 -3.121533 2.659970 1.389430 22 6 0 2.404127 -1.316504 2.361230 23 6 0 -5.722503 -0.899728 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664986 3.762546 -0.327566 26 6 0 5.114086 -0.524620 1.273147 27 6 0 4.033018 -0.209925 -0.863087 28 6 0 6.325903 -0.140931 0.723248 29 6 0 5.239892 0.175402 -1.424866 30 6 0 6.396330 0.212361 -0.632988 31 6 0 7.644073 0.608573 -1.204824 32 1 0 -1.527243 -2.012060 1.021196 33 1 0 -0.379685 1.026513 1.181827 34 1 0 -1.858867 0.401624 1.947330 35 1 0 -0.152154 -2.101181 -1.710364 36 1 0 -1.796917 -2.678405 -1.369965 37 1 0 -0.404159 -3.480212 -0.623014 38 1 0 -1.071867 1.244833 -1.315720 39 1 0 -2.815573 0.094670 -2.522318 40 1 0 -5.989143 -1.481709 0.935500 41 1 0 -5.210966 -0.286997 -3.121828 42 1 0 -3.534971 2.283554 2.314771 43 1 0 3.087243 -1.361438 3.197304 44 1 0 -2.679221 4.528688 -1.090745 45 1 0 5.081686 -0.795750 2.323093 46 1 0 3.134177 -0.240056 -1.468332 47 1 0 7.219923 -0.113488 1.336935 48 1 0 5.293132 0.448540 -2.473436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076308 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722051 3.130548 4.811437 7 N 5.931101 4.755613 6.548633 2.772548 1.351436 8 N 7.156887 5.001773 6.401170 4.786119 2.189809 9 N 9.352730 12.862127 15.805066 9.564143 11.109708 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672959 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260287 9.979988 4.400999 5.659778 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959658 3.843440 6.110974 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140699 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141068 5.200817 6.618298 25 C 7.073233 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717245 12.437771 6.551686 7.704229 27 C 4.977126 8.086877 11.095156 4.947700 6.751911 28 C 6.077595 9.996605 13.545154 7.479635 8.732967 29 C 6.294649 9.449984 12.317832 6.116687 7.901945 30 C 6.767109 10.331474 13.496063 7.297102 8.826200 31 C 8.191692 11.722934 14.757042 8.523693 10.066298 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271531 3.895850 7.443262 2.596875 2.072908 34 H 3.416546 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934645 2.537647 5.198429 36 H 4.784299 3.889196 5.444194 3.110254 5.176052 37 H 3.821158 4.586121 7.065071 3.851675 5.940613 38 H 5.208549 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851602 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755732 5.454049 42 H 5.867150 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186278 6.699522 44 H 8.006413 6.396644 7.120232 4.610803 3.131536 45 H 4.433272 8.677886 12.667408 7.033625 7.911653 46 H 4.909590 7.482779 10.182098 4.047916 6.143948 47 H 6.775667 10.845180 14.532698 8.509023 9.614211 48 H 7.118504 9.937695 12.445356 6.287099 8.240300 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613481 10.715989 12.702518 0.000000 10 C 3.235605 2.974555 4.501468 10.398347 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587508 2.428937 3.609078 10.452374 1.547258 13 C 4.676024 3.424879 4.416611 11.840959 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702751 12.939249 2.577695 17 C 5.504635 3.703808 4.731892 12.236482 2.548745 18 C 1.377602 5.989165 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255443 14.236023 3.867907 20 C 6.839731 4.733351 5.278895 13.589654 3.844831 21 C 6.057665 2.198939 1.324455 12.294760 3.606645 22 C 2.315159 6.471174 7.940741 7.774675 4.816508 23 C 7.399732 5.388400 5.502328 14.508871 4.333005 24 C 2.454786 6.709720 8.604528 5.395753 5.557207 25 C 6.397748 1.323696 1.353540 11.750743 4.127449 26 C 3.746061 7.844697 9.621574 4.833155 6.830244 27 C 2.830684 6.575680 8.653481 4.833759 5.640882 28 C 4.880602 8.714408 10.557791 3.511179 7.934381 29 C 4.216332 7.586722 9.679840 3.511461 6.932311 30 C 5.073881 8.603453 10.589284 2.591979 7.984027 31 C 6.468446 9.739174 11.730270 1.163398 9.302860 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968100 2.734437 4.159939 9.479690 2.160925 34 H 4.072481 3.303534 3.919849 11.136432 2.194391 35 H 2.799430 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986867 11.066706 2.768307 37 H 3.257296 6.387228 7.988551 10.135157 3.502384 38 H 3.792713 1.917766 4.052258 9.743607 1.934183 39 H 5.279519 3.546138 4.960091 11.537752 2.710504 40 H 7.586386 6.078180 5.814092 15.073735 4.730559 41 H 7.581717 5.306685 5.862227 14.000031 4.714273 42 H 6.411215 3.228129 2.153158 12.900908 4.016818 43 H 3.359273 7.332962 8.684367 7.746580 5.836443 44 H 7.099094 2.103221 2.150437 11.910527 4.961049 45 H 4.111162 8.216834 9.829411 5.633541 7.108616 46 H 2.449312 5.886163 8.045902 5.652444 4.880025 47 H 5.847182 9.637803 11.398998 3.494314 8.904802 48 H 4.844581 7.763351 9.920034 3.495027 7.270859 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582762 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689307 8.338097 6.625598 4.732210 27 C 5.223746 5.875200 7.086104 5.359669 4.123699 28 C 7.366292 7.826476 9.445891 7.697771 5.979906 29 C 6.586619 7.140424 8.356272 6.634333 5.509397 30 C 7.548870 8.029284 9.459571 7.706730 6.310196 31 C 8.923278 9.353583 10.760036 9.011960 7.720579 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836600 8.595473 6.947028 4.864009 46 H 4.570770 5.310850 6.255373 4.579390 3.716536 47 H 8.305816 8.711472 10.422780 8.680757 6.876344 48 H 7.048974 7.594051 8.615167 6.951282 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827449 4.543667 4.997738 22 C 6.662614 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809668 1.470285 9.275878 9.177868 25 C 4.912169 4.342337 7.250502 5.585156 5.076783 26 C 9.127203 9.158430 2.511254 10.494136 10.525080 27 C 8.140892 7.606717 2.482740 9.439722 8.975028 28 C 10.326641 10.156588 3.780624 11.685512 11.535638 29 C 9.462335 8.776035 3.762771 10.744360 10.134168 30 C 10.482935 9.991061 4.273865 11.805219 11.364131 31 C 11.829573 11.210132 5.702427 13.137334 12.573362 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893254 4.122133 4.798114 4.169418 5.116660 35 H 4.551249 3.846316 4.098240 5.569471 4.994499 36 H 3.348453 3.009595 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714916 4.803137 7.102330 4.405330 5.371420 43 H 7.581394 8.341028 2.220567 8.923287 9.593643 44 H 5.798492 4.892563 7.953091 6.368146 5.533626 45 H 9.240659 9.541354 2.745902 10.611877 10.883773 46 H 7.390969 6.660376 2.670816 8.642597 8.014184 47 H 11.251058 11.180452 4.655795 12.619626 12.559117 48 H 9.810299 8.867529 4.630082 11.036472 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077954 8.854757 0.000000 24 C 7.822906 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632905 7.946335 0.000000 26 C 8.830660 3.025703 11.106259 1.403773 9.025299 27 C 8.031049 3.778098 9.783529 1.403212 7.805803 28 C 9.876381 4.409681 12.213745 2.425948 9.857861 29 C 9.165521 4.960027 11.018928 2.426825 8.749786 30 C 10.033478 5.219239 12.179909 2.803774 9.736762 31 C 11.262179 6.624175 13.451613 4.232355 10.816368 32 H 4.950276 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663227 3.871271 34 H 2.646829 4.614802 5.108140 6.064802 4.137726 35 H 6.410499 4.871158 5.727891 4.901404 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633985 5.933046 5.355805 7.593166 38 H 3.677171 5.671239 5.124640 5.634717 3.139005 39 H 4.687873 7.285996 3.372942 7.434717 4.277023 40 H 5.057939 8.515104 2.162728 9.989808 6.336211 41 H 5.779428 9.439993 2.145514 9.850577 5.539739 42 H 1.081145 6.945176 5.175636 8.212554 3.150593 43 H 7.615053 1.080595 9.826143 2.948870 8.471603 44 H 3.136721 8.480733 6.223411 8.507911 1.081489 45 H 8.950225 2.727995 11.343163 2.165823 9.370965 46 H 7.463971 4.044411 8.887643 2.147325 7.138099 47 H 10.707033 5.068364 13.198935 3.408810 10.747354 48 H 9.519388 5.902180 11.178819 3.409979 8.883638 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709280 5.018207 6.821887 6.252911 7.061925 34 H 7.066436 6.556428 8.293564 7.862269 8.651135 35 H 6.254612 4.670160 7.192376 5.859907 7.028219 36 H 7.706282 6.351257 8.763591 7.593676 8.719459 37 H 6.540793 5.517332 7.632624 6.772133 7.738336 38 H 6.935359 5.327387 7.797739 6.402648 7.570078 39 H 8.812977 7.053299 9.703391 8.130280 9.404392 40 H 11.149516 10.261387 12.389637 11.593472 12.598808 41 H 11.224035 9.516254 12.161632 10.597827 11.881625 42 H 9.152977 8.578501 10.278517 9.768695 10.564557 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584338 8.219515 10.304765 9.042958 10.060112 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381616 3.252018 0.000000 34 H 10.014229 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046032 2.473907 4.854753 4.877653 1.774137 38 H 8.739836 4.034339 2.600869 3.460905 3.492481 39 H 10.554814 4.319097 4.530185 4.581185 3.546101 40 H 13.957609 4.494126 6.149624 4.650798 6.438539 41 H 13.028008 5.806058 6.602123 6.116136 5.556534 42 H 11.839093 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667339 5.397669 5.926730 44 H 11.043130 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844873 5.869387 7.053097 6.735429 46 H 4.596605 5.573740 4.579822 6.083501 3.784486 47 H 2.676157 8.956404 7.686203 9.113855 8.220978 48 H 2.676175 8.048883 6.773171 8.408119 6.060899 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412316 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701336 43 H 6.815377 5.592309 6.667701 8.347309 9.354732 44 H 7.266266 8.338894 3.663046 4.661385 7.154449 45 H 8.031080 6.780883 7.434457 9.307930 11.178515 46 H 5.501900 4.871652 4.463069 6.051649 9.516043 47 H 9.757536 8.561709 8.811095 10.753993 13.285805 48 H 7.827146 7.163677 6.518251 8.116570 11.943050 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485520 7.610424 0.000000 44 H 5.807396 4.167790 9.291559 0.000000 45 H 11.655242 9.150353 2.249900 10.011774 0.000000 46 H 8.507506 8.072051 4.798736 7.528551 4.298429 47 H 13.207486 11.062084 4.700787 11.199843 2.451540 48 H 10.549763 10.209289 6.348170 9.061890 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366380116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3646 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2390 2250. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000003150 -0.000002099 2 9 0.000000315 -0.000002331 -0.000000730 3 9 -0.000000170 0.000001408 -0.000000199 4 8 -0.000000233 0.000001501 0.000000610 5 7 -0.000000001 -0.000000961 0.000002897 6 7 0.000000073 -0.000000230 -0.000001366 7 7 -0.000000246 0.000000263 0.000003895 8 7 -0.000000141 -0.000001027 0.000005294 9 7 -0.000000359 0.000002437 -0.000000005 10 6 -0.000000014 0.000000083 0.000000103 11 6 0.000000097 -0.000000372 -0.000001688 12 6 0.000000079 -0.000001287 0.000001330 13 6 -0.000000049 0.000000409 -0.000000029 14 6 -0.000000019 0.000001097 -0.000002857 15 6 0.000000239 -0.000001066 -0.000001672 16 6 0.000000131 -0.000000776 -0.000000446 17 6 -0.000000240 0.000001976 0.000000378 18 6 0.000000144 -0.000001200 -0.000001476 19 6 0.000000066 -0.000000495 -0.000000471 20 6 -0.000000286 0.000002342 0.000000282 21 6 0.000000213 -0.000002035 0.000003843 22 6 0.000000430 -0.000002826 -0.000001856 23 6 -0.000000128 0.000001096 -0.000000156 24 6 0.000000097 -0.000000441 -0.000001173 25 6 -0.000000178 0.000000254 0.000005067 26 6 0.000000230 -0.000001348 -0.000001286 27 6 -0.000000135 0.000001229 -0.000000754 28 6 0.000000112 -0.000000626 -0.000000943 29 6 -0.000000290 0.000001982 -0.000000494 30 6 -0.000000194 0.000001035 -0.000000523 31 6 0.000000006 0.000001892 -0.000000383 32 1 0.000000247 -0.000001359 -0.000002130 33 1 0.000000114 -0.000001509 0.000001435 34 1 0.000000284 -0.000002510 0.000000879 35 1 -0.000000157 0.000002072 -0.000002446 36 1 -0.000000077 0.000001574 -0.000002912 37 1 0.000000075 0.000000719 -0.000004108 38 1 -0.000000244 0.000001514 0.000001799 39 1 -0.000000391 0.000002939 0.000000655 40 1 0.000000206 -0.000001464 -0.000000808 41 1 -0.000000454 0.000003565 0.000000544 42 1 0.000000224 -0.000003030 0.000003461 43 1 0.000000538 -0.000003814 -0.000002026 44 1 -0.000000396 0.000001208 0.000006084 45 1 0.000000384 -0.000002641 -0.000001627 46 1 -0.000000207 0.000001935 -0.000000646 47 1 0.000000215 -0.000001318 -0.000001109 48 1 -0.000000383 0.000003284 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 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 0.000000022 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 36 Trust test= 0.00D+00 RLast= 6.35D-06 DXMaxT set to 6.31D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00225 0.00315 0.00351 0.00469 Eigenvalues --- 0.00541 0.00983 0.01206 0.01379 0.01503 Eigenvalues --- 0.01774 0.01798 0.01887 0.02052 0.02062 Eigenvalues --- 0.02126 0.02132 0.02155 0.02164 0.02173 Eigenvalues --- 0.02176 0.02186 0.02203 0.02209 0.02230 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02460 Eigenvalues --- 0.02506 0.02561 0.02953 0.03827 0.04155 Eigenvalues --- 0.04757 0.04934 0.05152 0.05518 0.05593 Eigenvalues --- 0.05602 0.05679 0.05908 0.06071 0.06608 Eigenvalues --- 0.07084 0.07923 0.08897 0.09345 0.12391 Eigenvalues --- 0.14318 0.15120 0.15289 0.15925 0.16000 Eigenvalues --- 0.16003 0.16005 0.16009 0.16018 0.16035 Eigenvalues --- 0.16074 0.16094 0.16285 0.16465 0.17254 Eigenvalues --- 0.17943 0.18670 0.19568 0.21176 0.21960 Eigenvalues --- 0.22493 0.22775 0.23128 0.23662 0.23844 Eigenvalues --- 0.24173 0.24528 0.24604 0.24951 0.25004 Eigenvalues --- 0.25151 0.25496 0.25870 0.26353 0.26540 Eigenvalues --- 0.27846 0.28600 0.29286 0.30802 0.31658 Eigenvalues --- 0.31876 0.32480 0.33569 0.34393 0.34451 Eigenvalues --- 0.34518 0.34539 0.34666 0.34856 0.35190 Eigenvalues --- 0.35403 0.35416 0.35451 0.35484 0.35503 Eigenvalues --- 0.35562 0.35627 0.35897 0.36008 0.36554 Eigenvalues --- 0.37151 0.41173 0.41391 0.41958 0.42538 Eigenvalues --- 0.42664 0.43007 0.44365 0.45494 0.45849 Eigenvalues --- 0.46542 0.46880 0.47169 0.47528 0.47572 Eigenvalues --- 0.47841 0.48322 0.49795 0.50942 0.51914 Eigenvalues --- 0.52859 0.54461 0.55558 0.56685 0.60852 Eigenvalues --- 0.63579 0.65815 1.26103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-4.74997026D-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= 3.75678359D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 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0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.213432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715077 2.562908 2 9 0 -3.569143 -1.141863 1.732329 3 9 0 -7.010477 -1.112017 -1.437598 4 8 0 -0.873475 0.289496 -1.258836 5 7 0 -2.130135 2.040757 0.730009 6 7 0 1.550125 -1.017934 0.230156 7 7 0 -1.822746 2.742849 -0.383077 8 7 0 -3.484024 3.761758 0.749986 9 7 0 8.660210 0.931331 -1.670409 10 6 0 -1.561188 -0.210108 -0.138949 11 6 0 -0.886816 -1.562567 0.256371 12 6 0 -1.437726 0.801625 1.025164 13 6 0 -3.038173 -0.457754 -0.476156 14 6 0 -0.805419 -2.514220 -0.940365 15 6 0 0.478302 -1.383674 0.866443 16 6 0 -3.968969 -0.907063 0.462179 17 6 0 -3.519363 -0.243105 -1.770073 18 6 0 2.652036 -0.968872 1.055488 19 6 0 -5.304217 -1.134335 0.171280 20 6 0 -4.851059 -0.457135 -2.113399 21 6 0 -3.121502 2.659987 1.389407 22 6 0 2.404127 -1.316532 2.361231 23 6 0 -5.722508 -0.899723 -1.130300 24 6 0 3.948657 -0.565588 0.491685 25 6 0 -2.664959 3.762541 -0.327605 26 6 0 5.114091 -0.524675 1.273138 27 6 0 4.032997 -0.209860 -0.863065 28 6 0 6.325904 -0.140970 0.723242 29 6 0 5.239867 0.175483 -1.424841 30 6 0 6.396316 0.212391 -0.632976 31 6 0 7.644055 0.608621 -1.204810 32 1 0 -1.527249 -2.012063 1.021203 33 1 0 -0.379670 1.026507 1.181805 34 1 0 -1.858853 0.401634 1.947320 35 1 0 -0.152160 -2.101209 -1.710356 36 1 0 -1.796926 -2.678422 -1.369954 37 1 0 -0.404173 -3.480232 -0.622997 38 1 0 -1.071862 1.244808 -1.315742 39 1 0 -2.815577 0.094641 -2.522323 40 1 0 -5.989145 -1.481680 0.935524 41 1 0 -5.210974 -0.287017 -3.121820 42 1 0 -3.534936 2.283585 2.314756 43 1 0 3.087243 -1.361470 3.197304 44 1 0 -2.679194 4.528675 -1.090792 45 1 0 5.081703 -0.795862 2.323070 46 1 0 3.134146 -0.239952 -1.468298 47 1 0 7.219933 -0.113568 1.336918 48 1 0 5.293094 0.448675 -2.473397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611322 4.273463 6.297539 0.000000 5 N 5.076328 3.633794 6.201310 2.932851 0.000000 6 N 2.562360 5.336552 8.722050 3.130544 4.811419 7 N 5.931122 4.755610 6.548630 2.772546 1.351436 8 N 7.156906 5.001774 6.401178 4.786120 2.189809 9 N 9.352731 12.862108 15.805059 9.564125 11.109652 10 C 3.861745 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672977 2.969876 6.386139 2.407761 1.449826 13 C 5.017739 2.372202 4.139037 2.420101 2.919233 14 C 3.916027 4.082258 6.380922 2.822566 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229524 1.352136 3.591926 3.738413 3.484636 17 C 6.259467 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260280 9.979986 4.401001 5.659767 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405263 4.111178 2.355560 4.136292 4.661315 21 C 5.959676 3.843441 6.110982 4.205479 1.342037 22 C 1.712012 6.008825 10.154196 5.140708 5.872972 23 C 7.497746 3.590300 1.341031 4.994386 5.001232 24 C 3.979156 7.641244 11.141066 5.200812 6.618273 25 C 7.073254 5.395744 6.623966 4.017293 2.090245 26 C 4.702504 8.717243 12.437773 6.551695 7.704234 27 C 4.977126 8.086855 11.095147 4.947671 6.751840 28 C 6.077596 9.996600 13.545155 7.479638 8.732959 29 C 6.294649 9.449961 12.317822 6.116657 7.901869 30 C 6.767110 10.331459 13.496057 7.297088 8.826154 31 C 8.191693 11.722917 14.757035 8.523677 10.066246 32 H 2.767190 2.330725 6.076312 3.305022 4.107750 33 H 3.271554 3.895849 7.443263 2.596875 2.072909 34 H 3.416561 2.313806 6.347286 3.356036 2.059651 35 H 4.384783 4.944512 6.934653 2.537644 5.198427 36 H 4.784293 3.889207 5.444200 3.110249 5.176053 37 H 3.821143 4.586127 7.065074 3.851673 5.940613 38 H 5.208566 4.606880 6.390354 0.977352 2.436919 39 H 6.469779 4.494314 4.497759 2.325108 3.851605 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360951 5.195106 2.599123 4.755731 5.454052 42 H 5.867165 3.474778 6.139190 4.881631 2.131632 43 H 2.446143 6.819227 11.113438 6.186288 6.699531 44 H 8.006435 6.396641 7.120231 4.610802 3.131536 45 H 4.433274 8.677894 12.667415 7.033648 7.911691 46 H 4.909588 7.482750 10.182083 4.047865 6.143846 47 H 6.775668 10.845179 14.532702 8.509033 9.614220 48 H 7.118503 9.937665 12.445341 6.287055 8.240198 6 7 8 9 10 6 N 0.000000 7 N 5.088792 0.000000 8 N 6.961203 2.254297 0.000000 9 N 7.613481 10.715931 12.702443 0.000000 10 C 3.235597 2.974553 4.501470 10.398328 0.000000 11 C 2.497197 4.452130 5.944542 10.053741 1.562114 12 C 3.587491 2.428937 3.609079 10.452333 1.547258 13 C 4.676019 3.424877 4.416615 11.840944 1.535097 14 C 3.026149 5.383521 7.029944 10.099649 2.553896 15 C 1.299012 4.887158 6.495311 8.873470 2.558826 16 C 5.525081 4.317706 4.702754 12.939234 2.577695 17 C 5.504633 3.703806 4.731899 12.236471 2.548745 18 C 1.377602 5.989158 7.753930 6.865817 4.444509 19 C 6.855583 5.240277 5.255448 14.236011 3.867907 20 C 6.839730 4.733349 5.278903 13.589645 3.844831 21 C 6.057646 2.198939 1.324455 12.294693 3.606647 22 C 2.315159 6.471186 7.940747 7.774676 4.816513 23 C 7.399730 5.388397 5.502335 14.508861 4.333005 24 C 2.454785 6.709699 8.604499 5.395753 5.557199 25 C 6.397732 1.323696 1.353540 11.750673 4.127450 26 C 3.746060 7.844709 9.621579 4.833155 6.830248 27 C 2.830683 6.575606 8.653397 4.833759 5.640855 28 C 4.880601 8.714405 10.557779 3.511179 7.934379 29 C 4.216331 7.586642 9.679747 3.511461 6.932282 30 C 5.073880 8.603409 10.589226 2.591980 7.984011 31 C 6.468446 9.739122 11.730202 1.163398 9.302842 32 H 3.329306 4.966740 6.102420 10.940414 2.143396 33 H 2.968078 2.734439 4.159938 9.479642 2.160924 34 H 4.072464 3.303534 3.919849 11.136392 2.194391 35 H 2.799436 5.293149 7.178369 9.319644 2.833891 36 H 4.064520 5.510424 6.986871 11.066720 2.768306 37 H 3.257308 6.387225 7.988553 10.135186 3.502384 38 H 3.792706 1.917764 4.052259 9.743576 1.934183 39 H 5.279518 3.546138 4.960099 11.537742 2.710504 40 H 7.586383 6.078177 5.814095 15.073722 4.730559 41 H 7.581718 5.306683 5.862237 14.000025 4.714273 42 H 6.411196 3.228129 2.153158 12.900841 4.016821 43 H 3.359273 7.332977 8.684376 7.746582 5.836448 44 H 7.099078 2.103221 2.150437 11.910454 4.961049 45 H 4.111162 8.216881 9.829455 5.633541 7.108632 46 H 2.449311 5.886050 8.045785 5.652445 4.879982 47 H 5.847181 9.637819 11.399007 3.494314 8.904807 48 H 4.844580 7.763238 9.919906 3.495027 7.270820 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815512 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456651 5.914867 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835185 5.829489 20 C 4.749001 4.804779 2.442769 4.687730 6.175761 21 C 4.909944 2.534026 3.634223 6.128989 5.439051 22 C 3.914240 4.586011 6.197329 4.757749 2.438790 23 C 5.074065 5.089201 2.798017 5.178846 6.532323 24 C 4.942787 5.582741 7.054370 5.333777 3.585118 25 C 5.644430 3.478952 4.239368 6.575035 6.147305 26 C 6.174295 6.689310 8.338100 6.625593 4.732210 27 C 5.223745 5.875144 7.086084 5.359693 4.123698 28 C 7.366291 7.826468 9.445890 7.697771 5.979905 29 C 6.586618 7.140366 8.356251 6.634357 5.509396 30 C 7.548869 8.029249 9.459559 7.706742 6.310195 31 C 8.923277 9.353544 10.760022 9.011974 7.720579 32 H 1.094152 2.815114 2.634550 2.149639 2.107383 33 H 2.795877 1.092974 3.466916 4.149893 2.577700 34 H 2.768077 1.089821 2.828883 4.236821 3.133355 35 H 2.167457 4.190727 3.543059 1.090968 2.748133 36 H 2.172181 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787108 3.751514 39 H 3.766642 3.870783 2.131076 3.653694 4.951645 40 H 5.147966 5.092831 3.427755 5.608575 6.468559 41 H 5.633608 5.711394 3.427791 5.397045 7.033972 42 H 5.103172 2.873593 3.943463 6.408198 5.626053 43 H 4.947997 5.465575 7.199426 5.796719 3.498568 44 H 6.490816 4.461997 5.036974 7.289446 6.982579 45 H 6.362571 6.836628 8.595486 6.947012 4.864009 46 H 4.570769 5.310768 6.255342 4.579430 3.716534 47 H 8.305815 8.711477 10.422785 8.680750 6.876344 48 H 7.048973 7.593975 8.615138 6.951316 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826177 0.000000 19 C 1.385338 2.783675 8.006944 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781772 4.309124 6.827435 4.543673 4.997747 22 C 6.662613 7.301208 1.373788 8.015462 8.567298 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925041 7.809665 1.470285 9.275872 9.177866 25 C 4.912169 4.342340 7.250493 5.585156 5.076786 26 C 9.127204 9.158435 2.511254 10.494137 10.525085 27 C 8.140873 7.606701 2.482739 9.439707 8.975017 28 C 10.326638 10.156591 3.780624 11.685510 11.535640 29 C 9.462315 8.776018 3.762771 10.744344 10.134155 30 C 10.482922 9.991053 4.273865 11.805209 11.364126 31 C 11.829559 11.210123 5.702428 13.137323 12.573354 32 H 2.737796 3.858620 4.307650 3.969667 4.826100 33 H 4.140003 4.492568 3.631630 5.471888 5.749164 34 H 2.893254 4.122134 4.798101 4.169419 5.116661 35 H 4.551255 3.846320 4.098243 5.569478 4.994505 36 H 3.348462 3.009594 5.347765 4.130460 3.848968 37 H 4.528418 4.636721 4.297051 5.490404 5.579893 38 H 4.023032 2.900097 4.938676 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714924 4.803147 7.102313 4.405340 5.371432 43 H 7.581393 8.341032 2.220567 8.923285 9.593645 44 H 5.798490 4.892564 7.953084 6.368144 5.533627 45 H 9.240668 9.541368 2.745903 10.611885 10.883785 46 H 7.390942 6.660350 2.670815 8.642575 8.014164 47 H 11.251059 11.180458 4.655796 12.619628 12.559123 48 H 9.810272 8.867504 4.630082 11.036450 10.190875 21 22 23 24 25 21 C 0.000000 22 C 6.876752 0.000000 23 C 5.077962 8.854756 0.000000 24 C 7.822876 2.538640 9.811928 0.000000 25 C 2.090977 7.663057 5.632906 7.946311 0.000000 26 C 8.830661 3.025705 11.106262 1.403773 9.025309 27 C 8.030972 3.778098 9.783517 1.403212 7.805722 28 C 9.876367 4.409682 12.213745 2.425948 9.857854 29 C 9.165437 4.960027 11.018915 2.426825 8.749695 30 C 10.033425 5.219239 12.179902 2.803774 9.736709 31 C 11.262117 6.624176 13.451605 4.232355 10.816305 32 H 4.950280 4.211313 4.844219 5.688430 6.038188 33 H 3.198281 3.824970 6.132056 4.663201 3.871272 34 H 2.646830 4.614804 5.108141 6.064781 4.137726 35 H 6.410500 4.871154 5.727898 4.901410 6.527612 36 H 6.153633 5.781465 4.316411 6.398554 6.582247 37 H 7.009703 4.633979 5.933049 5.355818 7.593165 38 H 3.677172 5.671251 5.124638 5.634708 3.139005 39 H 4.687881 7.286001 3.372942 7.434716 4.277027 40 H 5.057944 8.515100 2.162728 9.989801 6.336210 41 H 5.779438 9.439995 2.145514 9.850577 5.539743 42 H 1.081145 6.945175 5.175648 8.212523 3.150593 43 H 7.615059 1.080595 9.826143 2.948870 8.471617 44 H 3.136721 8.480746 6.223410 8.507888 1.081489 45 H 8.950263 2.727998 11.343171 2.165823 9.371013 46 H 7.463864 4.044410 8.887624 2.147325 7.137979 47 H 10.707038 5.068366 13.198939 3.408810 10.747369 48 H 9.519275 5.902179 11.178801 3.409979 8.883509 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141232 8.078477 7.520794 8.394485 33 H 5.709283 5.018139 6.821877 6.252842 7.061883 34 H 7.066436 6.556377 8.293554 7.862215 8.651101 35 H 6.254606 4.670186 7.192375 5.859932 7.028231 36 H 7.706278 6.351278 8.763590 7.593697 8.719469 37 H 6.540785 5.517375 7.632625 6.772177 7.738359 38 H 6.935371 5.327340 7.797742 6.402599 7.570054 39 H 8.812985 7.053284 9.703395 8.130263 9.404385 40 H 11.149515 10.261373 12.389633 11.593456 12.598798 41 H 11.224041 9.516245 12.161636 10.597816 11.881621 42 H 9.152974 8.578427 10.278499 9.768614 10.564503 43 H 2.917319 4.325188 4.254354 5.325433 5.300759 44 H 9.584351 8.219433 10.304761 9.042864 10.060058 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146750 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381570 3.252021 0.000000 34 H 10.014191 2.606451 1.778893 0.000000 35 H 8.269203 3.059449 4.266024 4.749275 0.000000 36 H 9.998202 2.496877 4.716629 4.527128 1.776036 37 H 9.046059 2.473906 4.854750 4.877654 1.774137 38 H 8.739808 4.034340 2.600870 3.460906 3.492478 39 H 10.554805 4.319093 4.530186 4.581186 3.546102 40 H 13.957598 4.494125 6.149623 4.650798 6.438547 41 H 13.028003 5.806053 6.602123 6.116137 5.556539 42 H 11.839032 4.914944 3.580436 2.546762 6.846248 43 H 6.635089 5.143173 4.667350 5.397672 5.926725 44 H 11.043065 6.969128 4.766308 5.189946 7.122157 45 H 4.580847 6.844871 5.869422 7.053121 6.735413 46 H 4.596605 5.573742 4.579724 6.083430 3.784531 47 H 2.676157 8.956403 7.686208 9.113857 8.220970 48 H 2.676175 8.048885 6.773083 8.408050 6.060935 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822002 0.000000 39 H 3.171038 4.711902 2.412315 0.000000 40 H 4.931746 6.133116 6.056534 4.951063 0.000000 41 H 4.521457 6.288567 4.768716 2.498597 4.300559 42 H 6.420224 7.187047 4.508470 5.357824 4.701345 43 H 6.815374 5.592301 6.667715 8.347315 9.354727 44 H 7.266263 8.338893 3.663045 4.661388 7.154446 45 H 8.031065 6.780854 7.434491 9.307946 11.178521 46 H 5.501934 4.871719 4.462991 6.051622 9.516023 47 H 9.757530 8.561698 8.811110 10.754002 13.285805 48 H 7.827177 7.163737 6.518179 8.116543 11.943029 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485523 7.610424 0.000000 44 H 5.807398 4.167791 9.291575 0.000000 45 H 11.655255 9.150384 2.249904 10.011827 0.000000 46 H 8.507489 8.071951 4.798734 7.528428 4.298429 47 H 13.207493 11.062084 4.700790 11.199862 2.451540 48 H 10.549746 10.209183 6.348170 9.061753 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741151 0.0623077 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3372851065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3075 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2541 2091. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003260 -0.000002143 2 9 0.000000311 -0.000002320 -0.000000815 3 9 -0.000000149 0.000001408 -0.000000207 4 8 -0.000000193 0.000001438 0.000000574 5 7 -0.000000052 -0.000001105 0.000003002 6 7 0.000000212 -0.000000257 -0.000001401 7 7 0.000000014 0.000000584 0.000003556 8 7 0.000000053 -0.000001228 0.000005381 9 7 -0.000000214 0.000002458 -0.000000073 10 6 -0.000000009 0.000000075 0.000000052 11 6 0.000000136 -0.000000404 -0.000001645 12 6 0.000000175 -0.000001506 0.000001309 13 6 -0.000000056 0.000000409 0.000000115 14 6 -0.000000012 0.000001090 -0.000002859 15 6 0.000000016 -0.000001004 -0.000001574 16 6 0.000000063 -0.000000796 -0.000000381 17 6 -0.000000259 0.000001999 0.000000305 18 6 0.000000356 -0.000001228 -0.000001523 19 6 0.000000157 -0.000000486 -0.000000473 20 6 -0.000000307 0.000002350 0.000000254 21 6 -0.000000192 -0.000001620 0.000003876 22 6 0.000000385 -0.000002686 -0.000001886 23 6 -0.000000165 0.000001067 -0.000000083 24 6 0.000000121 -0.000000430 -0.000001180 25 6 -0.000000355 0.000000103 0.000005195 26 6 0.000000066 -0.000001360 -0.000001328 27 6 -0.000000129 0.000001194 -0.000000598 28 6 0.000000120 -0.000000619 -0.000000910 29 6 -0.000000279 0.000001975 -0.000000512 30 6 -0.000000095 0.000001072 -0.000000634 31 6 -0.000000288 0.000001820 -0.000000245 32 1 0.000000247 -0.000001333 -0.000002143 33 1 0.000000154 -0.000001485 0.000001437 34 1 0.000000259 -0.000002511 0.000000890 35 1 -0.000000156 0.000002072 -0.000002451 36 1 -0.000000072 0.000001578 -0.000002909 37 1 0.000000069 0.000000726 -0.000004104 38 1 -0.000000279 0.000001593 0.000001843 39 1 -0.000000371 0.000002960 0.000000642 40 1 0.000000210 -0.000001465 -0.000000830 41 1 -0.000000461 0.000003570 0.000000530 42 1 0.000000267 -0.000003059 0.000003413 43 1 0.000000542 -0.000003800 -0.000002022 44 1 -0.000000361 0.000001159 0.000006110 45 1 0.000000390 -0.000002618 -0.000001656 46 1 -0.000000191 0.000001926 -0.000000670 47 1 0.000000232 -0.000001310 -0.000001105 48 1 -0.000000376 0.000003264 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006110 RMS 0.000001649 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 0.000000043 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 37 DE= -3.64D-12 DEPred=-3.21D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.00D-04 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00240 0.00297 0.00327 0.00467 Eigenvalues --- 0.00543 0.00988 0.01211 0.01374 0.01504 Eigenvalues --- 0.01777 0.01799 0.01889 0.02054 0.02063 Eigenvalues --- 0.02126 0.02131 0.02155 0.02166 0.02173 Eigenvalues --- 0.02175 0.02187 0.02203 0.02209 0.02230 Eigenvalues --- 0.02236 0.02261 0.02268 0.02279 0.02461 Eigenvalues --- 0.02506 0.02567 0.02957 0.03834 0.04281 Eigenvalues --- 0.04760 0.04935 0.05146 0.05531 0.05591 Eigenvalues --- 0.05617 0.05676 0.05898 0.06105 0.06632 Eigenvalues --- 0.07062 0.07899 0.08850 0.09346 0.12404 Eigenvalues --- 0.13750 0.15062 0.15470 0.15930 0.16000 Eigenvalues --- 0.16003 0.16005 0.16010 0.16019 0.16038 Eigenvalues --- 0.16066 0.16093 0.16280 0.16494 0.17253 Eigenvalues --- 0.17958 0.18725 0.19689 0.20675 0.21959 Eigenvalues --- 0.22466 0.22804 0.23068 0.23640 0.23818 Eigenvalues --- 0.24165 0.24517 0.24609 0.24954 0.25010 Eigenvalues --- 0.25161 0.25512 0.25875 0.26227 0.26552 Eigenvalues --- 0.27852 0.28640 0.29287 0.30781 0.31673 Eigenvalues --- 0.31830 0.32593 0.33392 0.34383 0.34447 Eigenvalues --- 0.34519 0.34545 0.34629 0.34852 0.35131 Eigenvalues --- 0.35403 0.35410 0.35448 0.35490 0.35507 Eigenvalues --- 0.35545 0.35615 0.35897 0.36007 0.36340 Eigenvalues --- 0.37211 0.40948 0.41301 0.42008 0.42606 Eigenvalues --- 0.42706 0.43011 0.44242 0.45416 0.45547 Eigenvalues --- 0.46553 0.46781 0.47175 0.47522 0.47569 Eigenvalues --- 0.47845 0.48328 0.49804 0.51001 0.51810 Eigenvalues --- 0.52842 0.54121 0.55258 0.56675 0.60870 Eigenvalues --- 0.63515 0.65135 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.80314821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17185 0.82815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 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-3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.369198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715065 2.562905 2 9 0 -3.569144 -1.141877 1.732322 3 9 0 -7.010474 -1.112019 -1.437609 4 8 0 -0.873476 0.289511 -1.258830 5 7 0 -2.130145 2.040755 0.730024 6 7 0 1.550128 -1.017932 0.230150 7 7 0 -1.822755 2.742856 -0.383055 8 7 0 -3.484041 3.761750 0.750010 9 7 0 8.660223 0.931297 -1.670416 10 6 0 -1.561189 -0.210103 -0.138947 11 6 0 -0.886814 -1.562562 0.256366 12 6 0 -1.437733 0.801623 1.025173 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805414 -2.514208 -0.940376 15 6 0 0.478304 -1.383668 0.866438 16 6 0 -3.968969 -0.907070 0.462173 17 6 0 -3.519362 -0.243093 -1.770073 18 6 0 2.652038 -0.968866 1.055484 19 6 0 -5.304216 -1.134344 0.171271 20 6 0 -4.851058 -0.457125 -2.113403 21 6 0 -3.121517 2.659977 1.389424 22 6 0 2.404126 -1.316519 2.361229 23 6 0 -5.722506 -0.899724 -1.130307 24 6 0 3.948660 -0.565587 0.491681 25 6 0 -2.664973 3.762544 -0.327579 26 6 0 5.114084 -0.524629 1.273147 27 6 0 4.033012 -0.209911 -0.863081 28 6 0 6.325900 -0.140933 0.723250 29 6 0 5.239885 0.175423 -1.424858 30 6 0 6.396324 0.212374 -0.632982 31 6 0 7.644066 0.608595 -1.204816 32 1 0 -1.527246 -2.012063 1.021195 33 1 0 -0.379677 1.026508 1.181817 34 1 0 -1.858859 0.401626 1.947325 35 1 0 -0.152157 -2.101192 -1.710364 36 1 0 -1.796921 -2.678411 -1.369965 37 1 0 -0.404166 -3.480220 -0.623012 38 1 0 -1.071865 1.244823 -1.315730 39 1 0 -2.815577 0.094660 -2.522320 40 1 0 -5.989144 -1.481696 0.935511 41 1 0 -5.210972 -0.287001 -3.121823 42 1 0 -3.534952 2.283566 2.314768 43 1 0 3.087242 -1.361457 3.197302 44 1 0 -2.679208 4.528683 -1.090761 45 1 0 5.081686 -0.795771 2.323090 46 1 0 3.134169 -0.240037 -1.468325 47 1 0 7.219921 -0.113496 1.336936 48 1 0 5.293122 0.448573 -2.473425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611316 4.273463 6.297539 0.000000 5 N 5.076317 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336555 8.722052 3.130547 4.811429 7 N 5.931110 4.755612 6.548631 2.772547 1.351436 8 N 7.156895 5.001774 6.401174 4.786119 2.189809 9 N 9.352730 12.862118 15.805065 9.564137 11.109683 10 C 3.861739 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672966 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919233 14 C 3.916032 4.082255 6.380920 2.822567 5.029198 15 C 1.749974 4.146089 7.839913 3.023839 4.306888 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260283 9.979987 4.401001 5.659771 19 C 6.536646 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136292 4.661314 21 C 5.959665 3.843441 6.110978 4.205478 1.342037 22 C 1.712012 6.008825 10.154196 5.140704 5.872966 23 C 7.497745 3.590300 1.341031 4.994386 5.001231 24 C 3.979156 7.641248 11.141067 5.200816 6.618285 25 C 7.073243 5.395744 6.623965 4.017294 2.090244 26 C 4.702504 8.717240 12.437771 6.551687 7.704221 27 C 4.977126 8.086869 11.095155 4.947693 6.751888 28 C 6.077595 9.996600 13.545154 7.479635 8.732955 29 C 6.294649 9.449976 12.317831 6.116679 7.901918 30 C 6.767110 10.331467 13.496062 7.297097 8.826179 31 C 8.191693 11.722926 14.757041 8.523688 10.066274 32 H 2.767191 2.330724 6.076314 3.305022 4.107749 33 H 3.271542 3.895850 7.443262 2.596875 2.072908 34 H 3.416551 2.313806 6.347286 3.356036 2.059651 35 H 4.384787 4.944509 6.934650 2.537645 5.198428 36 H 4.784296 3.889202 5.444198 3.110251 5.176053 37 H 3.821151 4.586124 7.065073 3.851674 5.940613 38 H 5.208557 4.606881 6.390355 0.977352 2.436919 39 H 6.469776 4.494314 4.497759 2.325108 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454051 42 H 5.867155 3.474776 6.139184 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186283 6.699525 44 H 8.006423 6.396642 7.120231 4.610803 3.131536 45 H 4.433273 8.677883 12.667408 7.033630 7.911653 46 H 4.909589 7.482771 10.182097 4.047904 6.143920 47 H 6.775667 10.845175 14.532698 8.509024 9.614202 48 H 7.118504 9.937685 12.445354 6.287088 8.240268 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961212 2.254297 0.000000 9 N 7.613481 10.715964 12.702484 0.000000 10 C 3.235601 2.974554 4.501469 10.398339 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587500 2.428937 3.609079 10.452355 1.547258 13 C 4.676022 3.424878 4.416613 11.840954 1.535096 14 C 3.026145 5.383522 7.029943 10.099641 2.553896 15 C 1.299012 4.887158 6.495311 8.873471 2.558826 16 C 5.525084 4.317708 4.702753 12.939243 2.577695 17 C 5.504635 3.703807 4.731896 12.236479 2.548745 18 C 1.377602 5.989161 7.753935 6.865817 4.444510 19 C 6.855585 5.240279 5.255446 14.236019 3.867907 20 C 6.839731 4.733350 5.278899 13.589653 3.844831 21 C 6.057656 2.198939 1.324455 12.294729 3.606646 22 C 2.315159 6.471178 7.940741 7.774676 4.816510 23 C 7.399732 5.388398 5.502332 14.508868 4.333005 24 C 2.454786 6.709710 8.604513 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750712 4.127450 26 C 3.746061 7.844693 9.621563 4.833155 6.830242 27 C 2.830683 6.575658 8.653453 4.833759 5.640874 28 C 4.880602 8.714398 10.557775 3.511179 7.934378 29 C 4.216332 7.586696 9.679808 3.511461 6.932302 30 C 5.073881 8.603433 10.589257 2.591980 7.984020 31 C 6.468446 9.739151 11.730239 1.163398 9.302853 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968089 2.734438 4.159938 9.479667 2.160925 34 H 4.072472 3.303534 3.919849 11.136413 2.194391 35 H 2.799433 5.293151 7.178369 9.319636 2.833892 36 H 4.064517 5.510426 6.986870 11.066713 2.768306 37 H 3.257302 6.387226 7.988552 10.135171 3.502384 38 H 3.792710 1.917765 4.052259 9.743595 1.934183 39 H 5.279520 3.546138 4.960095 11.537750 2.710504 40 H 7.586385 6.078178 5.814093 15.073730 4.730559 41 H 7.581718 5.306684 5.862232 14.000031 4.714273 42 H 6.411205 3.228129 2.153158 12.900876 4.016820 43 H 3.359273 7.332968 8.684369 7.746581 5.836445 44 H 7.099087 2.103221 2.150437 11.910495 4.961049 45 H 4.111163 8.216838 9.829409 5.633541 7.108617 46 H 2.449312 5.886133 8.045870 5.652445 4.880014 47 H 5.847182 9.637796 11.398984 3.494314 8.904800 48 H 4.844581 7.763317 9.919994 3.495027 7.270848 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815510 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456655 5.914868 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175761 21 C 4.909944 2.534026 3.634221 6.128987 5.439052 22 C 3.914240 4.586006 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582751 7.054374 5.333774 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174296 6.689300 8.338096 6.625600 4.732210 27 C 5.223745 5.875181 7.086099 5.359677 4.123699 28 C 7.366292 7.826465 9.445889 7.697774 5.979906 29 C 6.586619 7.140403 8.356266 6.634341 5.509397 30 C 7.548870 8.029267 9.459567 7.706736 6.310196 31 C 8.923278 9.353565 10.760031 9.011967 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577701 34 H 2.768077 1.089821 2.828883 4.236821 3.133356 35 H 2.167457 4.190729 3.543058 1.090968 2.748133 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766643 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103171 2.873593 3.943459 6.408196 5.626054 43 H 4.947997 5.465570 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036975 7.289447 6.982579 45 H 6.362571 6.836599 8.595474 6.947028 4.864009 46 H 4.570770 5.310826 6.255367 4.579400 3.716535 47 H 8.305816 8.711464 10.422779 8.680759 6.876344 48 H 7.048974 7.594026 8.615160 6.951292 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826177 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781770 4.309120 6.827441 4.543670 4.997742 22 C 6.662612 7.301206 1.373788 8.015462 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925045 7.809667 1.470285 9.275875 9.177868 25 C 4.912169 4.342338 7.250496 5.585156 5.076785 26 C 9.127200 9.158430 2.511254 10.494134 10.525081 27 C 8.140886 7.606714 2.482739 9.439718 8.975027 28 C 10.326638 10.156588 3.780624 11.685510 11.535639 29 C 9.462329 8.776032 3.762771 10.744355 10.134166 30 C 10.482930 9.991059 4.273865 11.805215 11.364131 31 C 11.829567 11.210130 5.702428 13.137330 12.573361 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631635 5.471888 5.749163 34 H 2.893255 4.122133 4.798106 4.169418 5.116660 35 H 4.551253 3.846319 4.098242 5.569475 4.994503 36 H 3.348458 3.009595 5.347764 4.130456 3.848968 37 H 4.528416 4.636722 4.297049 5.490402 5.579894 38 H 4.023032 2.900097 4.938676 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714920 4.803142 7.102320 4.405335 5.371426 43 H 7.581392 8.341030 2.220567 8.923284 9.593644 44 H 5.798491 4.892563 7.953087 6.368145 5.533626 45 H 9.240658 9.541356 2.745903 10.611876 10.883775 46 H 7.390963 6.660371 2.670815 8.642592 8.014181 47 H 11.251054 11.180452 4.655795 12.619624 12.559118 48 H 9.810292 8.867524 4.630082 11.036467 10.190892 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077958 8.854756 0.000000 24 C 7.822890 2.538640 9.811930 0.000000 25 C 2.090977 7.663050 5.632905 7.946323 0.000000 26 C 8.830649 3.025704 11.106259 1.403773 9.025292 27 C 8.031023 3.778098 9.783527 1.403212 7.805777 28 C 9.876364 4.409681 12.213744 2.425948 9.857848 29 C 9.165491 4.960027 11.018926 2.426825 8.749756 30 C 10.033453 5.219239 12.179907 2.803774 9.736738 31 C 11.262150 6.624176 13.451611 4.232355 10.816340 32 H 4.950278 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824964 6.132056 4.663214 3.871271 34 H 2.646829 4.614801 5.108141 6.064791 4.137726 35 H 6.410500 4.871156 5.727895 4.901407 6.527613 36 H 6.153630 5.781467 4.316409 6.398552 6.582247 37 H 7.009702 4.633983 5.933048 5.355812 7.593166 38 H 3.677171 5.671244 5.124639 5.634713 3.139005 39 H 4.687877 7.285998 3.372942 7.434718 4.277025 40 H 5.057941 8.515101 2.162728 9.989805 6.336210 41 H 5.779433 9.439994 2.145514 9.850578 5.539741 42 H 1.081145 6.945172 5.175642 8.212537 3.150593 43 H 7.615054 1.080595 9.826142 2.948870 8.471608 44 H 3.136721 8.480738 6.223410 8.507900 1.081489 45 H 8.950222 2.727996 11.343163 2.165823 9.370966 46 H 7.463941 4.044411 8.887640 2.147325 7.138067 47 H 10.707019 5.068365 13.198935 3.408810 10.747345 48 H 9.519352 5.902180 11.178816 3.409979 8.883599 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078478 7.520793 8.394485 33 H 5.709271 5.018184 6.821874 6.252886 7.061905 34 H 7.066428 6.556410 8.293552 7.862249 8.651118 35 H 6.254613 4.670168 7.192379 5.859915 7.028225 36 H 7.706284 6.351263 8.763593 7.593683 8.719464 37 H 6.540797 5.517346 7.632630 6.772148 7.738347 38 H 6.935359 5.327374 7.797736 6.402633 7.570069 39 H 8.812979 7.053297 9.703392 8.130277 9.404391 40 H 11.149513 10.261383 12.389633 11.593467 12.598804 41 H 11.224037 9.516254 12.161634 10.597827 11.881625 42 H 9.152964 8.578475 10.278498 9.768666 10.564530 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584332 8.219490 10.304752 9.042927 10.060088 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381594 3.252019 0.000000 34 H 10.014211 2.606450 1.778893 0.000000 35 H 8.269197 3.059450 4.266027 4.749276 0.000000 36 H 9.998196 2.496876 4.716630 4.527127 1.776036 37 H 9.046045 2.473906 4.854751 4.877653 1.774137 38 H 8.739825 4.034339 2.600870 3.460905 3.492479 39 H 10.554813 4.319095 4.530185 4.581186 3.546102 40 H 13.957605 4.494126 6.149624 4.650798 6.438544 41 H 13.028008 5.806055 6.602123 6.116137 5.556538 42 H 11.839064 4.914941 3.580437 2.546762 6.846247 43 H 6.635088 5.143173 4.667343 5.397668 5.926728 44 H 11.043101 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869387 7.053094 6.735428 46 H 4.596605 5.573740 4.579793 6.083480 3.784498 47 H 2.676157 8.956404 7.686193 9.113845 8.220980 48 H 2.676175 8.048883 6.773142 8.408096 6.060910 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711904 2.412315 0.000000 40 H 4.931742 6.133113 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420220 7.187044 4.508470 5.357820 4.701341 43 H 6.815376 5.592306 6.667707 8.347312 9.354728 44 H 7.266264 8.338894 3.663046 4.661387 7.154447 45 H 8.031079 6.780882 7.434462 9.307934 11.178513 46 H 5.501909 4.871669 4.463050 6.051645 9.516039 47 H 9.757538 8.561713 8.811094 10.753995 13.285801 48 H 7.827156 7.163695 6.518231 8.116566 11.943044 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485521 7.610421 0.000000 44 H 5.807397 4.167790 9.291565 0.000000 45 H 11.655245 9.150347 2.249901 10.011777 0.000000 46 H 8.507505 8.072022 4.798735 7.528519 4.298429 47 H 13.207488 11.062068 4.700788 11.199835 2.451540 48 H 10.549762 10.209255 6.348170 9.061849 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369010064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3393 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003143 -0.000002107 2 9 0.000000318 -0.000002330 -0.000000757 3 9 -0.000000141 0.000001409 -0.000000198 4 8 -0.000000198 0.000001476 0.000000605 5 7 0.000000065 -0.000001094 0.000002916 6 7 0.000000102 -0.000000223 -0.000001372 7 7 -0.000000186 0.000000402 0.000003724 8 7 -0.000000016 -0.000001130 0.000005189 9 7 -0.000000284 0.000002455 -0.000000041 10 6 0.000000012 0.000000080 0.000000055 11 6 0.000000135 -0.000000403 -0.000001661 12 6 0.000000120 -0.000001369 0.000001309 13 6 -0.000000028 0.000000419 0.000000039 14 6 -0.000000024 0.000001090 -0.000002853 15 6 0.000000164 -0.000001067 -0.000001653 16 6 0.000000086 -0.000000794 -0.000000376 17 6 -0.000000290 0.000001990 0.000000294 18 6 0.000000213 -0.000001198 -0.000001472 19 6 0.000000078 -0.000000489 -0.000000499 20 6 -0.000000300 0.000002338 0.000000294 21 6 0.000000005 -0.000001788 0.000003868 22 6 0.000000425 -0.000002803 -0.000001878 23 6 -0.000000135 0.000001090 -0.000000146 24 6 0.000000105 -0.000000439 -0.000001169 25 6 -0.000000292 0.000000253 0.000005238 26 6 0.000000210 -0.000001348 -0.000001312 27 6 -0.000000121 0.000001230 -0.000000713 28 6 0.000000123 -0.000000608 -0.000001035 29 6 -0.000000202 0.000001998 -0.000000450 30 6 -0.000000105 0.000001057 -0.000000570 31 6 -0.000000258 0.000001813 -0.000000260 32 1 0.000000240 -0.000001350 -0.000002130 33 1 0.000000141 -0.000001500 0.000001436 34 1 0.000000257 -0.000002522 0.000000903 35 1 -0.000000152 0.000002079 -0.000002452 36 1 -0.000000084 0.000001574 -0.000002916 37 1 0.000000073 0.000000722 -0.000004106 38 1 -0.000000269 0.000001549 0.000001822 39 1 -0.000000377 0.000002947 0.000000655 40 1 0.000000211 -0.000001465 -0.000000813 41 1 -0.000000450 0.000003565 0.000000550 42 1 0.000000229 -0.000003065 0.000003479 43 1 0.000000551 -0.000003810 -0.000002027 44 1 -0.000000375 0.000001163 0.000006109 45 1 0.000000368 -0.000002653 -0.000001628 46 1 -0.000000213 0.000001941 -0.000000656 47 1 0.000000202 -0.000001328 -0.000001116 48 1 -0.000000391 0.000003279 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000016 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 38 DE= -1.77D-11 DEPred=-1.37D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.18D-05 DXMaxT set to 6.31D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00207 0.00329 0.00352 0.00459 Eigenvalues --- 0.00538 0.00983 0.01199 0.01384 0.01505 Eigenvalues --- 0.01775 0.01798 0.01891 0.02053 0.02062 Eigenvalues --- 0.02126 0.02132 0.02155 0.02164 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02461 Eigenvalues --- 0.02506 0.02567 0.02964 0.03834 0.04108 Eigenvalues --- 0.04752 0.04930 0.05152 0.05531 0.05595 Eigenvalues --- 0.05623 0.05683 0.05916 0.06094 0.06622 Eigenvalues --- 0.07114 0.07926 0.08888 0.09336 0.12383 Eigenvalues --- 0.14342 0.14984 0.15242 0.15909 0.16000 Eigenvalues --- 0.16004 0.16005 0.16009 0.16018 0.16033 Eigenvalues --- 0.16066 0.16094 0.16269 0.16481 0.17259 Eigenvalues --- 0.17960 0.18664 0.19532 0.21111 0.21952 Eigenvalues --- 0.22483 0.22718 0.23162 0.23646 0.23865 Eigenvalues --- 0.24179 0.24512 0.24618 0.24951 0.25005 Eigenvalues --- 0.25152 0.25530 0.25875 0.26334 0.26593 Eigenvalues --- 0.27853 0.28638 0.29290 0.30718 0.31781 Eigenvalues --- 0.31923 0.32365 0.33665 0.34387 0.34453 Eigenvalues --- 0.34519 0.34549 0.34653 0.34856 0.35168 Eigenvalues --- 0.35403 0.35418 0.35442 0.35484 0.35506 Eigenvalues --- 0.35564 0.35633 0.35899 0.36008 0.36551 Eigenvalues --- 0.37221 0.41258 0.41352 0.41980 0.42372 Eigenvalues --- 0.42715 0.43010 0.44173 0.45508 0.45783 Eigenvalues --- 0.46545 0.46908 0.47153 0.47516 0.47576 Eigenvalues --- 0.47810 0.48331 0.49829 0.51216 0.51927 Eigenvalues --- 0.52834 0.54595 0.55594 0.56792 0.60849 Eigenvalues --- 0.63339 0.65480 1.26032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.87607577D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66129 0.33871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 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2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 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0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D103 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13937 D105 3.14101 -0.00000 -0.00000 0.00000 -0.00000 3.14101 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13947 -0.00000 -0.00000 -0.00000 -0.00000 3.13947 D112 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? 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=-2.164594D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715052 2.562910 2 9 0 -3.569145 -1.141879 1.732321 3 9 0 -7.010471 -1.112027 -1.437615 4 8 0 -0.873475 0.289514 -1.258827 5 7 0 -2.130150 2.040757 0.730025 6 7 0 1.550129 -1.017929 0.230152 7 7 0 -1.822758 2.742859 -0.383053 8 7 0 -3.484051 3.761749 0.750006 9 7 0 8.660226 0.931284 -1.670422 10 6 0 -1.561190 -0.210100 -0.138945 11 6 0 -0.886813 -1.562558 0.256370 12 6 0 -1.437737 0.801626 1.025175 13 6 0 -3.038173 -0.457750 -0.476157 14 6 0 -0.805412 -2.514206 -0.940371 15 6 0 0.478305 -1.383662 0.866442 16 6 0 -3.968969 -0.907072 0.462172 17 6 0 -3.519360 -0.243094 -1.770074 18 6 0 2.652039 -0.968861 1.055485 19 6 0 -5.304215 -1.134349 0.171268 20 6 0 -4.851055 -0.457129 -2.113405 21 6 0 -3.121527 2.659975 1.389421 22 6 0 2.404127 -1.316508 2.361232 23 6 0 -5.722504 -0.899729 -1.130311 24 6 0 3.948662 -0.565586 0.491681 25 6 0 -2.664978 3.762545 -0.327579 26 6 0 5.114089 -0.524644 1.273142 27 6 0 4.033010 -0.209898 -0.863079 28 6 0 6.325906 -0.140951 0.723244 29 6 0 5.239883 0.175433 -1.424857 30 6 0 6.396326 0.212369 -0.632985 31 6 0 7.644068 0.608586 -1.204821 32 1 0 -1.527244 -2.012060 1.021199 33 1 0 -0.379682 1.026513 1.181821 34 1 0 -1.858865 0.401628 1.947326 35 1 0 -0.152156 -2.101190 -1.710360 36 1 0 -1.796919 -2.678411 -1.369960 37 1 0 -0.404162 -3.480217 -0.623006 38 1 0 -1.071865 1.244826 -1.315726 39 1 0 -2.815574 0.094661 -2.522320 40 1 0 -5.989143 -1.481703 0.935507 41 1 0 -5.210968 -0.287005 -3.121826 42 1 0 -3.534964 2.283563 2.314763 43 1 0 3.087243 -1.361442 3.197306 44 1 0 -2.679212 4.528685 -1.090760 45 1 0 5.081694 -0.795798 2.323083 46 1 0 3.134165 -0.240012 -1.468319 47 1 0 7.219930 -0.113527 1.336926 48 1 0 5.293118 0.448593 -2.473422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076313 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722051 3.130547 4.811433 7 N 5.931105 4.755614 6.548635 2.772548 1.351436 8 N 7.156892 5.001774 6.401173 4.786118 2.189809 9 N 9.352730 12.862122 15.805065 9.564138 11.109694 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392942 3.841108 12 C 3.672964 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916033 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146089 7.839912 3.023838 4.306889 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401000 5.659775 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661314 21 C 5.959663 3.843441 6.110975 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140701 5.872967 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641251 11.141067 5.200816 6.618292 25 C 7.073238 5.395746 6.623967 4.017294 2.090244 26 C 4.702503 8.717246 12.437772 6.551691 7.704237 27 C 4.977126 8.086869 11.095153 4.947690 6.751887 28 C 6.077595 9.996605 13.545155 7.479638 8.732971 29 C 6.294649 9.449977 12.317828 6.116677 7.901920 30 C 6.767109 10.331470 13.496061 7.297098 8.826188 31 C 8.191692 11.722930 14.757040 8.523689 10.066285 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271537 3.895850 7.443262 2.596875 2.072908 34 H 3.416550 2.313806 6.347285 3.356036 2.059651 35 H 4.384788 4.944507 6.934647 2.537646 5.198429 36 H 4.784298 3.889198 5.444195 3.110254 5.176053 37 H 3.821154 4.586122 7.065071 3.851675 5.940613 38 H 5.208553 4.606881 6.390356 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938152 2.570367 2.609880 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867155 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113439 6.186280 6.699524 44 H 8.006418 6.396645 7.120235 4.610803 3.131536 45 H 4.433273 8.677891 12.667411 7.033635 7.911674 46 H 4.909589 7.482768 10.182092 4.047897 6.143910 47 H 6.775667 10.845182 14.532700 8.509029 9.614222 48 H 7.118504 9.937684 12.445350 6.287084 8.240265 6 7 8 9 10 6 N 0.000000 7 N 5.088803 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613481 10.715973 12.702499 0.000000 10 C 3.235603 2.974555 4.501468 10.398342 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587504 2.428937 3.609079 10.452364 1.547258 13 C 4.676023 3.424880 4.416612 11.840955 1.535096 14 C 3.026143 5.383524 7.029943 10.099638 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525085 4.317711 4.702753 12.939245 2.577695 17 C 5.504634 3.703809 4.731893 12.236479 2.548745 18 C 1.377602 5.989162 7.753940 6.865816 4.444511 19 C 6.855585 5.240282 5.255445 14.236020 3.867907 20 C 6.839731 4.733353 5.278897 13.589652 3.844831 21 C 6.057661 2.198939 1.324455 12.294743 3.606645 22 C 2.315159 6.471176 7.940742 7.774675 4.816509 23 C 7.399731 5.388401 5.502331 14.508868 4.333005 24 C 2.454786 6.709714 8.604521 5.395753 5.557205 25 C 6.397744 1.323696 1.353540 11.750724 4.127450 26 C 3.746061 7.844706 9.621583 4.833155 6.830247 27 C 2.830683 6.575654 8.653452 4.833759 5.640873 28 C 4.880601 8.714412 10.557795 3.511179 7.934382 29 C 4.216332 7.586694 9.679810 3.511461 6.932301 30 C 5.073881 8.603441 10.589269 2.591980 7.984023 31 C 6.468446 9.739159 11.730253 1.163398 9.302855 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734437 4.159939 9.479678 2.160925 34 H 4.072477 3.303534 3.919849 11.136423 2.194391 35 H 2.799431 5.293153 7.178369 9.319633 2.833892 36 H 4.064516 5.510429 6.986868 11.066709 2.768307 37 H 3.257299 6.387227 7.988552 10.135164 3.502384 38 H 3.792711 1.917765 4.052258 9.743599 1.934182 39 H 5.279519 3.546139 4.960092 11.537750 2.710504 40 H 7.586385 6.078182 5.814093 15.073732 4.730559 41 H 7.581718 5.306687 5.862229 14.000029 4.714273 42 H 6.411211 3.228129 2.153158 12.900893 4.016818 43 H 3.359273 7.332964 8.684369 7.746581 5.836444 44 H 7.099089 2.103221 2.150437 11.910506 4.961050 45 H 4.111162 8.216856 9.829435 5.633541 7.108624 46 H 2.449312 5.886120 8.045858 5.652445 4.880009 47 H 5.847181 9.637814 11.399011 3.494314 8.904807 48 H 4.844581 7.763310 9.919989 3.495027 7.270845 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586007 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582757 7.054375 5.333771 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689313 8.338099 6.625594 4.732210 27 C 5.223745 5.875182 7.086097 5.359678 4.123699 28 C 7.366291 7.826478 9.445893 7.697769 5.979905 29 C 6.586618 7.140405 8.356265 6.634341 5.509397 30 C 7.548870 8.029275 9.459568 7.706733 6.310196 31 C 8.923277 9.353573 10.760033 9.011963 7.720579 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465570 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036976 7.289448 6.982578 45 H 6.362570 6.836616 8.595479 6.947019 4.864009 46 H 4.570770 5.310820 6.255362 4.579406 3.716535 47 H 8.305815 8.711480 10.422784 8.680752 6.876344 48 H 7.048974 7.594025 8.615157 6.951294 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309117 6.827447 4.543668 4.997739 22 C 6.662613 7.301206 1.373788 8.015464 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809667 1.470285 9.275876 9.177868 25 C 4.912171 4.342339 7.250499 5.585158 5.076786 26 C 9.127205 9.158433 2.511253 10.494137 10.525082 27 C 8.140885 7.606711 2.482739 9.439717 8.975024 28 C 10.326642 10.156590 3.780623 11.685513 11.535640 29 C 9.462328 8.776029 3.762771 10.744354 10.134163 30 C 10.482931 9.991059 4.273865 11.805216 11.364130 31 C 11.829569 11.210130 5.702428 13.137331 12.573360 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631640 5.471888 5.749163 34 H 2.893254 4.122133 4.798111 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348455 3.009596 5.347763 4.130452 3.848968 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023033 2.900099 4.938675 5.077835 4.220808 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102327 4.405331 5.371421 43 H 7.581394 8.341029 2.220567 8.923286 9.593644 44 H 5.798494 4.892565 7.953089 6.368148 5.533629 45 H 9.240664 9.541360 2.745902 10.611881 10.883778 46 H 7.390959 6.660365 2.670815 8.642588 8.014176 47 H 11.251060 11.180456 4.655795 12.619629 12.559121 48 H 9.810290 8.867520 4.630082 11.036464 10.190887 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077955 8.854757 0.000000 24 C 7.822900 2.538640 9.811930 0.000000 25 C 2.090977 7.663048 5.632907 7.946329 0.000000 26 C 8.830668 3.025704 11.106261 1.403773 9.025308 27 C 8.031023 3.778098 9.783524 1.403212 7.805774 28 C 9.876384 4.409681 12.213746 2.425948 9.857865 29 C 9.165495 4.960027 11.018923 2.426825 8.749755 30 C 10.033466 5.219239 12.179907 2.803774 9.736748 31 C 11.262164 6.624176 13.451611 4.232355 10.816351 32 H 4.950276 4.211313 4.844221 5.688429 6.038187 33 H 3.198283 3.824964 6.132056 4.663222 3.871271 34 H 2.646830 4.614803 5.108140 6.064798 4.137726 35 H 6.410499 4.871157 5.727892 4.901405 6.527614 36 H 6.153628 5.781467 4.316406 6.398550 6.582249 37 H 7.009701 4.633983 5.933047 5.355808 7.593166 38 H 3.677170 5.671241 5.124640 5.634714 3.139005 39 H 4.687874 7.285997 3.372942 7.434717 4.277025 40 H 5.057940 8.515103 2.162728 9.989806 6.336213 41 H 5.779429 9.439993 2.145514 9.850577 5.539742 42 H 1.081145 6.945177 5.175637 8.212548 3.150593 43 H 7.615055 1.080595 9.826143 2.948870 8.471605 44 H 3.136721 8.480735 6.223413 8.507904 1.081489 45 H 8.950248 2.727996 11.343167 2.165823 9.370989 46 H 7.463932 4.044411 8.887635 2.147325 7.138053 47 H 10.707044 5.068365 13.198938 3.408810 10.747367 48 H 9.519349 5.902179 11.178812 3.409979 8.883592 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709286 5.018185 6.821889 6.252889 7.061915 34 H 7.066441 6.556412 8.293566 7.862252 8.651127 35 H 6.254608 4.670170 7.192374 5.859915 7.028222 36 H 7.706279 6.351264 8.763588 7.593683 8.719461 37 H 6.540786 5.517347 7.632620 6.772148 7.738341 38 H 6.935365 5.327369 7.797742 6.402630 7.570071 39 H 8.812981 7.053294 9.703394 8.130274 9.404390 40 H 11.149517 10.261382 12.389637 11.593466 12.598805 41 H 11.224038 9.516250 12.161634 10.597823 11.881624 42 H 9.152985 8.578477 10.278519 9.768670 10.564544 43 H 2.917318 4.325188 4.254352 5.325433 5.300758 44 H 9.584347 8.219485 10.304768 9.042925 10.060096 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381605 3.252018 0.000000 34 H 10.014220 2.606448 1.778893 0.000000 35 H 8.269193 3.059450 4.266029 4.749276 0.000000 36 H 9.998193 2.496876 4.716631 4.527126 1.776036 37 H 9.046039 2.473907 4.854752 4.877652 1.774137 38 H 8.739828 4.034339 2.600869 3.460905 3.492481 39 H 10.554812 4.319096 4.530185 4.581185 3.546102 40 H 13.957606 4.494126 6.149623 4.650797 6.438541 41 H 13.028006 5.806056 6.602123 6.116136 5.556535 42 H 11.839079 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143174 4.667341 5.397670 5.926729 44 H 11.043111 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844871 5.869406 7.053112 6.735421 46 H 4.596605 5.573741 4.579787 6.083476 3.784504 47 H 2.676157 8.956404 7.686212 9.113862 8.220973 48 H 2.676175 8.048884 6.773142 8.408096 6.060912 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711905 2.412317 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420216 7.187042 4.508468 5.357815 4.701337 43 H 6.815377 5.592307 6.667703 8.347311 9.354730 44 H 7.266266 8.338895 3.663046 4.661387 7.154451 45 H 8.031072 6.780867 7.434471 9.307937 11.178519 46 H 5.501914 4.871677 4.463039 6.051638 9.516035 47 H 9.757531 8.561700 8.811103 10.753997 13.285806 48 H 7.827158 7.163699 6.518225 8.116560 11.943042 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485520 7.610425 0.000000 44 H 5.807399 4.167790 9.291561 0.000000 45 H 11.655248 9.150374 2.249901 10.011798 0.000000 46 H 8.507499 8.072015 4.798735 7.528504 4.298429 47 H 13.207490 11.062095 4.700788 11.199857 2.451540 48 H 10.549756 10.209254 6.348170 9.061840 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367920458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3144. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000003136 -0.000002102 2 9 0.000000312 -0.000002339 -0.000000708 3 9 -0.000000142 0.000001410 -0.000000187 4 8 -0.000000210 0.000001508 0.000000604 5 7 0.000000135 -0.000001047 0.000002857 6 7 0.000000070 -0.000000221 -0.000001363 7 7 -0.000000307 0.000000226 0.000003969 8 7 -0.000000079 -0.000000967 0.000005147 9 7 -0.000000410 0.000002419 0.000000016 10 6 0.000000009 0.000000091 0.000000134 11 6 0.000000084 -0.000000360 -0.000001698 12 6 0.000000048 -0.000001217 0.000001339 13 6 -0.000000023 0.000000422 -0.000000095 14 6 -0.000000015 0.000001079 -0.000002870 15 6 0.000000290 -0.000001074 -0.000001673 16 6 0.000000097 -0.000000805 -0.000000370 17 6 -0.000000297 0.000001977 0.000000321 18 6 0.000000065 -0.000001222 -0.000001428 19 6 0.000000034 -0.000000496 -0.000000498 20 6 -0.000000302 0.000002330 0.000000327 21 6 0.000000219 -0.000002057 0.000003826 22 6 0.000000443 -0.000002836 -0.000001860 23 6 -0.000000110 0.000001119 -0.000000214 24 6 0.000000093 -0.000000453 -0.000001144 25 6 -0.000000258 0.000000304 0.000005143 26 6 0.000000296 -0.000001318 -0.000001293 27 6 -0.000000146 0.000001238 -0.000000832 28 6 0.000000077 -0.000000633 -0.000000906 29 6 -0.000000300 0.000001964 -0.000000500 30 6 -0.000000226 0.000001020 -0.000000481 31 6 0.000000127 0.000001931 -0.000000438 32 1 0.000000247 -0.000001366 -0.000002119 33 1 0.000000108 -0.000001513 0.000001430 34 1 0.000000280 -0.000002513 0.000000886 35 1 -0.000000152 0.000002082 -0.000002449 36 1 -0.000000087 0.000001577 -0.000002914 37 1 0.000000073 0.000000721 -0.000004109 38 1 -0.000000246 0.000001514 0.000001783 39 1 -0.000000379 0.000002938 0.000000669 40 1 0.000000208 -0.000001468 -0.000000798 41 1 -0.000000449 0.000003566 0.000000556 42 1 0.000000200 -0.000003048 0.000003522 43 1 0.000000523 -0.000003818 -0.000002038 44 1 -0.000000393 0.000001201 0.000006084 45 1 0.000000391 -0.000002620 -0.000001611 46 1 -0.000000209 0.000001916 -0.000000647 47 1 0.000000205 -0.000001299 -0.000001110 48 1 -0.000000380 0.000003272 -0.000000158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000039 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 39 DE= 1.27D-11 DEPred=-2.16D-12 R=-5.88D+00 Trust test=-5.88D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00225 0.00294 0.00345 0.00459 Eigenvalues --- 0.00542 0.00990 0.01221 0.01374 0.01504 Eigenvalues --- 0.01777 0.01799 0.01887 0.02054 0.02062 Eigenvalues --- 0.02126 0.02131 0.02154 0.02166 0.02173 Eigenvalues --- 0.02178 0.02186 0.02203 0.02209 0.02230 Eigenvalues --- 0.02236 0.02261 0.02268 0.02280 0.02461 Eigenvalues --- 0.02506 0.02577 0.02957 0.03825 0.04251 Eigenvalues --- 0.04766 0.04939 0.05140 0.05543 0.05595 Eigenvalues --- 0.05646 0.05678 0.05904 0.06133 0.06648 Eigenvalues --- 0.07094 0.07894 0.08848 0.09348 0.12396 Eigenvalues --- 0.13850 0.14980 0.15519 0.15938 0.16001 Eigenvalues --- 0.16004 0.16005 0.16010 0.16019 0.16035 Eigenvalues --- 0.16069 0.16096 0.16311 0.16512 0.17271 Eigenvalues --- 0.17947 0.18697 0.19735 0.20676 0.21958 Eigenvalues --- 0.22474 0.22833 0.23033 0.23625 0.23827 Eigenvalues --- 0.24195 0.24482 0.24621 0.24952 0.25007 Eigenvalues --- 0.25169 0.25507 0.25880 0.26351 0.26636 Eigenvalues --- 0.27885 0.28693 0.29275 0.30571 0.31680 Eigenvalues --- 0.31894 0.32755 0.33340 0.34385 0.34446 Eigenvalues --- 0.34519 0.34544 0.34672 0.34842 0.35153 Eigenvalues --- 0.35403 0.35413 0.35451 0.35489 0.35514 Eigenvalues --- 0.35553 0.35616 0.35916 0.35999 0.36396 Eigenvalues --- 0.37303 0.41007 0.41420 0.42032 0.42562 Eigenvalues --- 0.42757 0.43050 0.44180 0.45370 0.45616 Eigenvalues --- 0.46543 0.46762 0.47199 0.47550 0.47581 Eigenvalues --- 0.47903 0.48321 0.49698 0.50912 0.51989 Eigenvalues --- 0.52810 0.54382 0.55425 0.56789 0.60825 Eigenvalues --- 0.63224 0.65167 1.26346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.86601621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32796 0.67204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 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 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.896245D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715063 2.562906 2 9 0 -3.569145 -1.141877 1.732322 3 9 0 -7.010473 -1.112021 -1.437611 4 8 0 -0.873475 0.289511 -1.258829 5 7 0 -2.130145 2.040755 0.730024 6 7 0 1.550128 -1.017931 0.230151 7 7 0 -1.822755 2.742856 -0.383055 8 7 0 -3.484042 3.761751 0.750008 9 7 0 8.660222 0.931297 -1.670418 10 6 0 -1.561189 -0.210103 -0.138947 11 6 0 -0.886814 -1.562561 0.256368 12 6 0 -1.437734 0.801624 1.025174 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805414 -2.514209 -0.940373 15 6 0 0.478304 -1.383667 0.866440 16 6 0 -3.968969 -0.907070 0.462173 17 6 0 -3.519362 -0.243094 -1.770073 18 6 0 2.652038 -0.968865 1.055485 19 6 0 -5.304216 -1.134345 0.171270 20 6 0 -4.851056 -0.457127 -2.113404 21 6 0 -3.121518 2.659977 1.389422 22 6 0 2.404127 -1.316518 2.361230 23 6 0 -5.722506 -0.899725 -1.130309 24 6 0 3.948661 -0.565587 0.491681 25 6 0 -2.664972 3.762544 -0.327580 26 6 0 5.114085 -0.524634 1.273145 27 6 0 4.033011 -0.209906 -0.863080 28 6 0 6.325901 -0.140938 0.723248 29 6 0 5.239883 0.175428 -1.424858 30 6 0 6.396324 0.212374 -0.632983 31 6 0 7.644065 0.608595 -1.204818 32 1 0 -1.527246 -2.012063 1.021197 33 1 0 -0.379678 1.026509 1.181818 34 1 0 -1.858861 0.401627 1.947325 35 1 0 -0.152157 -2.101193 -1.710362 36 1 0 -1.796921 -2.678412 -1.369963 37 1 0 -0.404166 -3.480221 -0.623009 38 1 0 -1.071864 1.244822 -1.315729 39 1 0 -2.815576 0.094659 -2.522320 40 1 0 -5.989144 -1.481697 0.935510 41 1 0 -5.210970 -0.287002 -3.121824 42 1 0 -3.534954 2.283567 2.314766 43 1 0 3.087243 -1.361455 3.197303 44 1 0 -2.679206 4.528684 -1.090762 45 1 0 5.081689 -0.795781 2.323087 46 1 0 3.134167 -0.240027 -1.468322 47 1 0 7.219923 -0.113505 1.336932 48 1 0 5.293119 0.448582 -2.473424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611315 4.273463 6.297539 0.000000 5 N 5.076317 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336556 8.722051 3.130546 4.811429 7 N 5.931110 4.755613 6.548633 2.772547 1.351436 8 N 7.156895 5.001775 6.401175 4.786119 2.189809 9 N 9.352730 12.862119 15.805064 9.564135 11.109683 10 C 3.861739 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672967 2.969876 6.386139 2.407761 1.449826 13 C 5.017737 2.372202 4.139037 2.420101 2.919233 14 C 3.916032 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306888 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259465 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260284 9.979987 4.401000 5.659772 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136292 4.661314 21 C 5.959666 3.843442 6.110978 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140703 5.872967 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641249 11.141067 5.200815 6.618286 25 C 7.073242 5.395746 6.623966 4.017294 2.090244 26 C 4.702504 8.717242 12.437771 6.551687 7.704225 27 C 4.977126 8.086869 11.095154 4.947690 6.751885 28 C 6.077595 9.996601 13.545154 7.479635 8.732958 29 C 6.294649 9.449976 12.317829 6.116676 7.901916 30 C 6.767109 10.331467 13.496061 7.297096 8.826179 31 C 8.191692 11.722927 14.757039 8.523686 10.066275 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271541 3.895850 7.443263 2.596875 2.072908 34 H 3.416552 2.313806 6.347285 3.356037 2.059651 35 H 4.384787 4.944509 6.934649 2.537646 5.198428 36 H 4.784296 3.889201 5.444197 3.110252 5.176052 37 H 3.821151 4.586123 7.065072 3.851674 5.940613 38 H 5.208557 4.606881 6.390355 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325108 3.851603 40 H 6.938152 2.570367 2.609880 5.841435 5.228936 41 H 8.360951 5.195107 2.599123 4.755731 5.454051 42 H 5.867157 3.474777 6.139184 4.881630 2.131632 43 H 2.446142 6.819229 11.113438 6.186282 6.699525 44 H 8.006422 6.396644 7.120233 4.610802 3.131536 45 H 4.433273 8.677886 12.667409 7.033631 7.911659 46 H 4.909589 7.482770 10.182094 4.047900 6.143914 47 H 6.775667 10.845177 14.532698 8.509025 9.614206 48 H 7.118504 9.937684 12.445351 6.287084 8.240263 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961213 2.254297 0.000000 9 N 7.613481 10.715963 12.702483 0.000000 10 C 3.235601 2.974554 4.501469 10.398339 0.000000 11 C 2.497197 4.452131 5.944542 10.053742 1.562114 12 C 3.587500 2.428937 3.609079 10.452356 1.547258 13 C 4.676022 3.424879 4.416614 11.840953 1.535097 14 C 3.026145 5.383523 7.029943 10.099641 2.553896 15 C 1.299012 4.887157 6.495311 8.873471 2.558826 16 C 5.525084 4.317709 4.702754 12.939243 2.577695 17 C 5.504634 3.703808 4.731896 12.236478 2.548745 18 C 1.377602 5.989160 7.753936 6.865817 4.444510 19 C 6.855585 5.240280 5.255447 14.236018 3.867907 20 C 6.839730 4.733351 5.278900 13.589651 3.844831 21 C 6.057656 2.198939 1.324455 12.294730 3.606646 22 C 2.315159 6.471178 7.940742 7.774676 4.816510 23 C 7.399731 5.388399 5.502333 14.508867 4.333005 24 C 2.454786 6.709709 8.604514 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750711 4.127450 26 C 3.746061 7.844695 9.621568 4.833155 6.830244 27 C 2.830683 6.575653 8.653450 4.833759 5.640873 28 C 4.880602 8.714400 10.557778 3.511179 7.934378 29 C 4.216332 7.586692 9.679804 3.511461 6.932300 30 C 5.073881 8.603432 10.589257 2.591980 7.984020 31 C 6.468446 9.739150 11.730239 1.163398 9.302852 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968090 2.734437 4.159938 9.479669 2.160925 34 H 4.072473 3.303534 3.919850 11.136415 2.194391 35 H 2.799433 5.293152 7.178369 9.319636 2.833892 36 H 4.064517 5.510427 6.986870 11.066712 2.768306 37 H 3.257302 6.387226 7.988552 10.135170 3.502384 38 H 3.792709 1.917765 4.052258 9.743593 1.934183 39 H 5.279519 3.546138 4.960095 11.537748 2.710504 40 H 7.586385 6.078180 5.814095 15.073730 4.730559 41 H 7.581718 5.306685 5.862232 14.000029 4.714273 42 H 6.411206 3.228129 2.153158 12.900878 4.016820 43 H 3.359273 7.332967 8.684370 7.746581 5.836445 44 H 7.099086 2.103221 2.150437 11.910493 4.961049 45 H 4.111162 8.216843 9.829416 5.633541 7.108619 46 H 2.449312 5.886125 8.045863 5.652445 4.880011 47 H 5.847182 9.637800 11.398990 3.494314 8.904802 48 H 4.844581 7.763311 9.919987 3.495027 7.270845 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456656 5.914868 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909944 2.534026 3.634221 6.128987 5.439053 22 C 3.914240 4.586007 6.197328 4.757751 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582752 7.054373 5.333773 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689304 8.338096 6.625598 4.732210 27 C 5.223745 5.875180 7.086097 5.359677 4.123699 28 C 7.366291 7.826468 9.445890 7.697773 5.979905 29 C 6.586618 7.140402 8.356265 6.634342 5.509397 30 C 7.548870 8.029268 9.459566 7.706736 6.310196 31 C 8.923278 9.353566 10.760030 9.011967 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577701 34 H 2.768077 1.089821 2.828882 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103171 2.873593 3.943459 6.408195 5.626055 43 H 4.947997 5.465571 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036976 7.289447 6.982579 45 H 6.362571 6.836604 8.595475 6.947025 4.864009 46 H 4.570770 5.310822 6.255364 4.579403 3.716535 47 H 8.305816 8.711468 10.422780 8.680757 6.876344 48 H 7.048974 7.594024 8.615157 6.951294 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826177 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781771 4.309120 6.827442 4.543670 4.997742 22 C 6.662613 7.301207 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925045 7.809666 1.470285 9.275875 9.177867 25 C 4.912170 4.342339 7.250496 5.585157 5.076786 26 C 9.127202 9.158431 2.511254 10.494135 10.525081 27 C 8.140885 7.606712 2.482739 9.439717 8.975025 28 C 10.326639 10.156588 3.780624 11.685510 11.535638 29 C 9.462328 8.776030 3.762771 10.744354 10.134164 30 C 10.482930 9.991058 4.273865 11.805215 11.364129 31 C 11.829567 11.210129 5.702428 13.137330 12.573359 32 H 2.737796 3.858622 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631636 5.471888 5.749164 34 H 2.893254 4.122133 4.798108 4.169418 5.116660 35 H 4.551252 3.846318 4.098241 5.569474 4.994502 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297049 5.490401 5.579893 38 H 4.023033 2.900098 4.938675 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714920 4.803142 7.102322 4.405335 5.371426 43 H 7.581393 8.341030 2.220567 8.923286 9.593644 44 H 5.798492 4.892564 7.953086 6.368146 5.533627 45 H 9.240660 9.541357 2.745902 10.611878 10.883776 46 H 7.390961 6.660368 2.670815 8.642590 8.014178 47 H 11.251056 11.180453 4.655796 12.619625 12.559118 48 H 9.810290 8.867521 4.630082 11.036465 10.190889 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077958 8.854756 0.000000 24 C 7.822892 2.538640 9.811929 0.000000 25 C 2.090977 7.663050 5.632907 7.946323 0.000000 26 C 8.830653 3.025704 11.106259 1.403773 9.025295 27 C 8.031020 3.778098 9.783525 1.403212 7.805773 28 C 9.876368 4.409681 12.213744 2.425948 9.857850 29 C 9.165489 4.960027 11.018924 2.426825 8.749751 30 C 10.033454 5.219239 12.179906 2.803774 9.736737 31 C 11.262151 6.624176 13.451610 4.232355 10.816339 32 H 4.950278 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824965 6.132056 4.663215 3.871271 34 H 2.646830 4.614802 5.108140 6.064793 4.137726 35 H 6.410500 4.871156 5.727894 4.901406 6.527613 36 H 6.153630 5.781467 4.316408 6.398551 6.582248 37 H 7.009702 4.633983 5.933048 5.355812 7.593166 38 H 3.677171 5.671243 5.124639 5.634712 3.139005 39 H 4.687876 7.285998 3.372942 7.434717 4.277025 40 H 5.057942 8.515102 2.162728 9.989805 6.336212 41 H 5.779433 9.439994 2.145514 9.850577 5.539741 42 H 1.081145 6.945174 5.175642 8.212539 3.150593 43 H 7.615055 1.080595 9.826143 2.948870 8.471608 44 H 3.136721 8.480737 6.223412 8.507899 1.081489 45 H 8.950230 2.727996 11.343164 2.165823 9.370972 46 H 7.463935 4.044411 8.887638 2.147325 7.138059 47 H 10.707025 5.068365 13.198935 3.408810 10.747349 48 H 9.519347 5.902180 11.178814 3.409979 8.883592 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709275 5.018182 6.821878 6.252885 7.061906 34 H 7.066432 6.556409 8.293556 7.862248 8.651120 35 H 6.254611 4.670169 7.192377 5.859916 7.028224 36 H 7.706283 6.351264 8.763592 7.593683 8.719463 37 H 6.540794 5.517348 7.632628 6.772150 7.738347 38 H 6.935360 5.327370 7.797736 6.402630 7.570067 39 H 8.812979 7.053295 9.703392 8.130274 9.404389 40 H 11.149515 10.261382 12.389634 11.593466 12.598804 41 H 11.224037 9.516252 12.161633 10.597824 11.881623 42 H 9.152969 8.578473 10.278503 9.768664 10.564532 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584335 8.219485 10.304754 9.042922 10.060086 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381596 3.252019 0.000000 34 H 10.014212 2.606449 1.778893 0.000000 35 H 8.269196 3.059450 4.266027 4.749276 0.000000 36 H 9.998195 2.496877 4.716630 4.527126 1.776036 37 H 9.046045 2.473906 4.854751 4.877653 1.774137 38 H 8.739824 4.034339 2.600870 3.460905 3.492480 39 H 10.554811 4.319095 4.530185 4.581185 3.546102 40 H 13.957605 4.494126 6.149624 4.650798 6.438543 41 H 13.028006 5.806056 6.602123 6.116136 5.556537 42 H 11.839066 4.914941 3.580437 2.546762 6.846247 43 H 6.635088 5.143173 4.667343 5.397670 5.926728 44 H 11.043099 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869393 7.053100 6.735426 46 H 4.596605 5.573741 4.579789 6.083477 3.784500 47 H 2.676157 8.956404 7.686198 9.113850 8.220978 48 H 2.676175 8.048883 6.773140 8.408094 6.060911 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711904 2.412316 0.000000 40 H 4.931741 6.133112 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420219 7.187044 4.508469 5.357819 4.701341 43 H 6.815376 5.592306 6.667706 8.347312 9.354730 44 H 7.266265 8.338894 3.663046 4.661387 7.154449 45 H 8.031077 6.780878 7.434465 9.307934 11.178515 46 H 5.501911 4.871673 4.463044 6.051641 9.516037 47 H 9.757536 8.561710 8.811096 10.753995 13.285803 48 H 7.827157 7.163698 6.518226 8.116562 11.943043 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610423 0.000000 44 H 5.807398 4.167790 9.291564 0.000000 45 H 11.655246 9.150355 2.249901 10.011783 0.000000 46 H 8.507502 8.072017 4.798735 7.528510 4.298429 47 H 13.207488 11.062075 4.700788 11.199839 2.451540 48 H 10.549758 10.209251 6.348170 9.061840 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741154 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368717714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 364 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003139 -0.000002132 2 9 0.000000308 -0.000002323 -0.000000792 3 9 -0.000000181 0.000001403 -0.000000214 4 8 -0.000000200 0.000001460 0.000000602 5 7 -0.000000065 -0.000001004 0.000003026 6 7 0.000000102 -0.000000241 -0.000001367 7 7 -0.000000110 0.000000442 0.000003604 8 7 -0.000000030 -0.000001257 0.000005331 9 7 -0.000000243 0.000002461 -0.000000061 10 6 -0.000000028 0.000000034 0.000000081 11 6 0.000000124 -0.000000382 -0.000001675 12 6 0.000000160 -0.000001455 0.000001315 13 6 -0.000000069 0.000000417 0.000000052 14 6 -0.000000024 0.000001100 -0.000002850 15 6 0.000000128 -0.000001084 -0.000001628 16 6 0.000000113 -0.000000780 -0.000000413 17 6 -0.000000217 0.000001989 0.000000368 18 6 0.000000289 -0.000001169 -0.000001507 19 6 0.000000114 -0.000000487 -0.000000488 20 6 -0.000000309 0.000002348 0.000000252 21 6 -0.000000047 -0.000001767 0.000003904 22 6 0.000000408 -0.000002812 -0.000001871 23 6 -0.000000130 0.000001074 -0.000000078 24 6 0.000000115 -0.000000429 -0.000001186 25 6 -0.000000232 0.000000234 0.000005170 26 6 0.000000146 -0.000001354 -0.000001316 27 6 -0.000000104 0.000001222 -0.000000691 28 6 0.000000120 -0.000000599 -0.000001042 29 6 -0.000000195 0.000001981 -0.000000430 30 6 -0.000000046 0.000001088 -0.000000641 31 6 -0.000000375 0.000001779 -0.000000202 32 1 0.000000255 -0.000001349 -0.000002138 33 1 0.000000135 -0.000001481 0.000001438 34 1 0.000000263 -0.000002505 0.000000887 35 1 -0.000000160 0.000002070 -0.000002447 36 1 -0.000000071 0.000001574 -0.000002911 37 1 0.000000074 0.000000725 -0.000004111 38 1 -0.000000269 0.000001577 0.000001813 39 1 -0.000000382 0.000002951 0.000000644 40 1 0.000000214 -0.000001465 -0.000000819 41 1 -0.000000458 0.000003570 0.000000530 42 1 0.000000263 -0.000003040 0.000003407 43 1 0.000000557 -0.000003809 -0.000002010 44 1 -0.000000375 0.000001186 0.000006088 45 1 0.000000385 -0.000002644 -0.000001627 46 1 -0.000000204 0.000001942 -0.000000653 47 1 0.000000211 -0.000001329 -0.000001099 48 1 -0.000000397 0.000003274 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001649 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 0.000000023 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 40 DE= 3.41D-11 DEPred=-3.90D-12 R=-8.75D+00 Trust test=-8.75D+00 RLast= 2.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00205 0.00324 0.00343 0.00456 Eigenvalues --- 0.00539 0.00982 0.01187 0.01384 0.01507 Eigenvalues --- 0.01779 0.01800 0.01893 0.02055 0.02062 Eigenvalues --- 0.02126 0.02132 0.02155 0.02165 0.02173 Eigenvalues --- 0.02175 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02236 0.02261 0.02267 0.02280 0.02461 Eigenvalues --- 0.02506 0.02574 0.02963 0.03838 0.04135 Eigenvalues --- 0.04745 0.04925 0.05156 0.05543 0.05594 Eigenvalues --- 0.05652 0.05686 0.05910 0.06108 0.06638 Eigenvalues --- 0.07132 0.07910 0.08865 0.09332 0.12388 Eigenvalues --- 0.14166 0.14888 0.15253 0.15902 0.16001 Eigenvalues --- 0.16004 0.16005 0.16009 0.16020 0.16030 Eigenvalues --- 0.16062 0.16094 0.16277 0.16490 0.17266 Eigenvalues --- 0.17999 0.18642 0.19484 0.20828 0.21944 Eigenvalues --- 0.22470 0.22694 0.23164 0.23660 0.23860 Eigenvalues --- 0.24178 0.24481 0.24636 0.24952 0.25010 Eigenvalues --- 0.25160 0.25558 0.25880 0.26318 0.26611 Eigenvalues --- 0.27868 0.28721 0.29304 0.30794 0.31801 Eigenvalues --- 0.32030 0.32331 0.33588 0.34374 0.34451 Eigenvalues --- 0.34521 0.34557 0.34633 0.34852 0.35124 Eigenvalues --- 0.35404 0.35418 0.35440 0.35485 0.35508 Eigenvalues --- 0.35550 0.35624 0.35906 0.36011 0.36394 Eigenvalues --- 0.37320 0.41216 0.41298 0.41969 0.42315 Eigenvalues --- 0.42757 0.43038 0.43987 0.45486 0.45749 Eigenvalues --- 0.46580 0.46888 0.47150 0.47511 0.47586 Eigenvalues --- 0.47798 0.48325 0.49929 0.51413 0.51854 Eigenvalues --- 0.52820 0.54602 0.55382 0.56795 0.60844 Eigenvalues --- 0.63118 0.65055 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-4.12130681D-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: 0.88915 0.11085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 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D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.182550D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715049 2.562909 2 9 0 -3.569145 -1.141882 1.732319 3 9 0 -7.010470 -1.112028 -1.437617 4 8 0 -0.873476 0.289518 -1.258825 5 7 0 -2.130153 2.040756 0.730029 6 7 0 1.550130 -1.017928 0.230151 7 7 0 -1.822761 2.742861 -0.383048 8 7 0 -3.484056 3.761747 0.750012 9 7 0 8.660230 0.931275 -1.670424 10 6 0 -1.561190 -0.210099 -0.138945 11 6 0 -0.886812 -1.562557 0.256368 12 6 0 -1.437739 0.801626 1.025177 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805411 -2.514203 -0.940373 15 6 0 0.478306 -1.383660 0.866441 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519360 -0.243091 -1.770074 18 6 0 2.652040 -0.968859 1.055485 19 6 0 -5.304214 -1.134351 0.171266 20 6 0 -4.851054 -0.457127 -2.113406 21 6 0 -3.121531 2.659973 1.389425 22 6 0 2.404127 -1.316505 2.361231 23 6 0 -5.722503 -0.899729 -1.130313 24 6 0 3.948663 -0.565586 0.491680 25 6 0 -2.664982 3.762546 -0.327573 26 6 0 5.114088 -0.524634 1.273144 27 6 0 4.033014 -0.209910 -0.863082 28 6 0 6.325905 -0.140943 0.723246 29 6 0 5.239888 0.175419 -1.424861 30 6 0 6.396328 0.212364 -0.632986 31 6 0 7.644071 0.608579 -1.204822 32 1 0 -1.527243 -2.012060 1.021198 33 1 0 -0.379684 1.026513 1.181824 34 1 0 -1.858866 0.401626 1.947328 35 1 0 -0.152155 -2.101185 -1.710362 36 1 0 -1.796918 -2.678408 -1.369962 37 1 0 -0.404160 -3.480214 -0.623010 38 1 0 -1.071866 1.244830 -1.315723 39 1 0 -2.815574 0.094665 -2.522319 40 1 0 -5.989143 -1.481706 0.935504 41 1 0 -5.210967 -0.287001 -3.121827 42 1 0 -3.534969 2.283558 2.314767 43 1 0 3.087243 -1.361438 3.197305 44 1 0 -2.679217 4.528687 -1.090753 45 1 0 5.081691 -0.795778 2.323087 46 1 0 3.134171 -0.240031 -1.468325 47 1 0 7.219927 -0.113511 1.336930 48 1 0 5.293125 0.448569 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076310 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336558 8.722051 3.130548 4.811436 7 N 5.931102 4.755614 6.548635 2.772548 1.351436 8 N 7.156889 5.001774 6.401172 4.786118 2.189809 9 N 9.352730 12.862125 15.805066 9.564142 11.109702 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979987 4.401000 5.659777 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843440 6.110974 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140700 5.872966 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641253 11.141068 5.200817 6.618296 25 C 7.073235 5.395746 6.623966 4.017294 2.090244 26 C 4.702503 8.717246 12.437772 6.551689 7.704234 27 C 4.977126 8.086873 11.095155 4.947695 6.751898 28 C 6.077595 9.996606 13.545155 7.479638 8.732971 29 C 6.294649 9.449981 12.317831 6.116682 7.901932 30 C 6.767109 10.331472 13.496062 7.297101 8.826195 31 C 8.191692 11.722932 14.757041 8.523692 10.066293 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271534 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313806 6.347285 3.356036 2.059651 35 H 4.384789 4.944506 6.934646 2.537647 5.198429 36 H 4.784299 3.889197 5.444194 3.110254 5.176052 37 H 3.821156 4.586121 7.065071 3.851675 5.940613 38 H 5.208551 4.606881 6.390356 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867152 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186279 6.699522 44 H 8.006415 6.396644 7.120234 4.610803 3.131536 45 H 4.433272 8.677889 12.667410 7.033631 7.911665 46 H 4.909590 7.482774 10.182095 4.047906 6.143928 47 H 6.775667 10.845182 14.532700 8.509028 9.614219 48 H 7.118504 9.937690 12.445353 6.287092 8.240282 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961220 2.254297 0.000000 9 N 7.613481 10.715982 12.702510 0.000000 10 C 3.235604 2.974555 4.501468 10.398345 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587506 2.428937 3.609079 10.452370 1.547258 13 C 4.676023 3.424880 4.416611 11.840958 1.535096 14 C 3.026142 5.383524 7.029942 10.099636 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939248 2.577695 17 C 5.504635 3.703809 4.731892 12.236481 2.548745 18 C 1.377602 5.989164 7.753942 6.865816 4.444512 19 C 6.855586 5.240282 5.255444 14.236022 3.867907 20 C 6.839731 4.733352 5.278896 13.589653 3.844831 21 C 6.057664 2.198939 1.324455 12.294753 3.606645 22 C 2.315159 6.471175 7.940741 7.774675 4.816509 23 C 7.399732 5.388401 5.502329 14.508870 4.333005 24 C 2.454786 6.709717 8.604525 5.395753 5.557206 25 C 6.397746 1.323696 1.353540 11.750735 4.127450 26 C 3.746061 7.844703 9.621580 4.833155 6.830246 27 C 2.830684 6.575667 8.653466 4.833759 5.640878 28 C 4.880602 8.714411 10.557795 3.511179 7.934382 29 C 4.216332 7.586708 9.679825 3.511461 6.932306 30 C 5.073881 8.603448 10.589278 2.591980 7.984025 31 C 6.468446 9.739168 11.730263 1.163398 9.302858 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968098 2.734437 4.159939 9.479685 2.160925 34 H 4.072479 3.303534 3.919849 11.136428 2.194391 35 H 2.799430 5.293153 7.178369 9.319631 2.833892 36 H 4.064515 5.510429 6.986868 11.066708 2.768307 37 H 3.257297 6.387228 7.988551 10.135160 3.502384 38 H 3.792712 1.917766 4.052258 9.743604 1.934183 39 H 5.279520 3.546139 4.960091 11.537752 2.710504 40 H 7.586386 6.078181 5.814092 15.073734 4.730559 41 H 7.581718 5.306686 5.862228 14.000031 4.714273 42 H 6.411214 3.228129 2.153158 12.900902 4.016818 43 H 3.359273 7.332962 8.684368 7.746580 5.836444 44 H 7.099092 2.103221 2.150437 11.910518 4.961050 45 H 4.111162 8.216847 9.829426 5.633541 7.108620 46 H 2.449312 5.886140 8.045879 5.652444 4.880017 47 H 5.847182 9.637811 11.399007 3.494314 8.904805 48 H 4.844581 7.763330 9.920011 3.495027 7.270852 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586006 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582760 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689311 8.338098 6.625595 4.732210 27 C 5.223746 5.875191 7.086101 5.359674 4.123699 28 C 7.366291 7.826478 9.445893 7.697769 5.979905 29 C 6.586619 7.140415 8.356269 6.634337 5.509397 30 C 7.548870 8.029280 9.459570 7.706731 6.310196 31 C 8.923278 9.353579 10.760035 9.011962 7.720580 32 H 1.094152 2.815111 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149896 2.577702 34 H 2.768076 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465569 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036976 7.289448 6.982579 45 H 6.362570 6.836609 8.595476 6.947023 4.864008 46 H 4.570771 5.310834 6.255367 4.579399 3.716536 47 H 8.305816 8.711478 10.422783 8.680754 6.876344 48 H 7.048974 7.594038 8.615162 6.951289 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827449 4.543667 4.997738 22 C 6.662614 7.301206 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925047 7.809668 1.470285 9.275877 9.177868 25 C 4.912170 4.342338 7.250501 5.585157 5.076785 26 C 9.127204 9.158431 2.511253 10.494137 10.525081 27 C 8.140888 7.606714 2.482739 9.439720 8.975026 28 C 10.326642 10.156590 3.780623 11.685513 11.535639 29 C 9.462331 8.776033 3.762771 10.744357 10.134166 30 C 10.482933 9.991060 4.273865 11.805218 11.364131 31 C 11.829572 11.210132 5.702428 13.137333 12.573361 32 H 2.737796 3.858624 4.307650 3.969668 4.826104 33 H 4.140003 4.492568 3.631642 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846317 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102329 4.405330 5.371420 43 H 7.581394 8.341029 2.220567 8.923286 9.593643 44 H 5.798493 4.892564 7.953090 6.368147 5.533628 45 H 9.240662 9.541358 2.745902 10.611880 10.883776 46 H 7.390964 6.660370 2.670815 8.642593 8.014180 47 H 11.251059 11.180454 4.655795 12.619628 12.559120 48 H 9.810295 8.867525 4.630082 11.036468 10.190891 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077954 8.854757 0.000000 24 C 7.822903 2.538640 9.811930 0.000000 25 C 2.090977 7.663047 5.632907 7.946333 0.000000 26 C 8.830666 3.025703 11.106260 1.403773 9.025305 27 C 8.031036 3.778098 9.783527 1.403212 7.805788 28 C 9.876384 4.409680 12.213746 2.425948 9.857865 29 C 9.165508 4.960027 11.018926 2.426825 8.749771 30 C 10.033473 5.219238 12.179909 2.803774 9.736756 31 C 11.262173 6.624175 13.451612 4.232355 10.816361 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824963 6.132056 4.663225 3.871271 34 H 2.646830 4.614803 5.108140 6.064801 4.137726 35 H 6.410499 4.871157 5.727891 4.901404 6.527614 36 H 6.153627 5.781467 4.316405 6.398549 6.582248 37 H 7.009700 4.633984 5.933046 5.355806 7.593166 38 H 3.677171 5.671239 5.124640 5.634716 3.139005 39 H 4.687873 7.285996 3.372942 7.434718 4.277024 40 H 5.057939 8.515103 2.162728 9.989807 6.336212 41 H 5.779428 9.439993 2.145514 9.850577 5.539741 42 H 1.081145 6.945176 5.175636 8.212552 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471604 44 H 3.136721 8.480734 6.223413 8.507908 1.081489 45 H 8.950239 2.727995 11.343165 2.165823 9.370979 46 H 7.463951 4.044411 8.887639 2.147325 7.138074 47 H 10.707041 5.068364 13.198937 3.408810 10.747363 48 H 9.519368 5.902180 11.178816 3.409979 8.883614 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709284 5.018196 6.821889 6.252900 7.061920 34 H 7.066440 6.556420 8.293566 7.862260 8.651132 35 H 6.254609 4.670165 7.192375 5.859911 7.028220 36 H 7.706280 6.351261 8.763589 7.593680 8.719460 37 H 6.540788 5.517340 7.632621 6.772141 7.738338 38 H 6.935363 5.327378 7.797742 6.402639 7.570075 39 H 8.812980 7.053297 9.703393 8.130277 9.404391 40 H 11.149517 10.261385 12.389637 11.593469 12.598807 41 H 11.224037 9.516252 12.161634 10.597825 11.881625 42 H 9.152983 8.578489 10.278520 9.768683 10.564552 43 H 2.917317 4.325188 4.254352 5.325432 5.300758 44 H 9.584344 8.219500 10.304768 9.042941 10.060105 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381611 3.252018 0.000000 34 H 10.014225 2.606448 1.778893 0.000000 35 H 8.269192 3.059450 4.266030 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527125 1.776036 37 H 9.046035 2.473907 4.854752 4.877652 1.774137 38 H 8.739833 4.034339 2.600869 3.460905 3.492481 39 H 10.554814 4.319096 4.530185 4.581185 3.546101 40 H 13.957608 4.494126 6.149624 4.650797 6.438540 41 H 13.028008 5.806057 6.602123 6.116136 5.556535 42 H 11.839088 4.914938 3.580439 2.546762 6.846245 43 H 6.635087 5.143174 4.667340 5.397669 5.926729 44 H 11.043122 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844871 5.869399 7.053106 6.735424 46 H 4.596605 5.573741 4.579803 6.083488 3.784496 47 H 2.676157 8.956404 7.686209 9.113860 8.220975 48 H 2.676175 8.048883 6.773156 8.408107 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412316 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508468 5.357815 4.701336 43 H 6.815377 5.592308 6.667701 8.347310 9.354731 44 H 7.266266 8.338895 3.663046 4.661387 7.154450 45 H 8.031075 6.780873 7.434465 9.307934 11.178517 46 H 5.501908 4.871666 4.463053 6.051643 9.516039 47 H 9.757533 8.561703 8.811101 10.753996 13.285806 48 H 7.827153 7.163689 6.518237 8.116565 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610424 0.000000 44 H 5.807398 4.167790 9.291559 0.000000 45 H 11.655245 9.150366 2.249900 10.011788 0.000000 46 H 8.507503 8.072032 4.798735 7.528526 4.298429 47 H 13.207488 11.062093 4.700787 11.199853 2.451540 48 H 10.549760 10.209272 6.348170 9.061864 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367011289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3310. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 815 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003142 -0.000002159 2 9 0.000000298 -0.000002324 -0.000000779 3 9 -0.000000179 0.000001410 -0.000000210 4 8 -0.000000172 0.000001467 0.000000594 5 7 -0.000000049 -0.000001099 0.000003148 6 7 0.000000078 -0.000000223 -0.000001340 7 7 -0.000000143 0.000000438 0.000003566 8 7 0.000000039 -0.000001276 0.000005323 9 7 -0.000000284 0.000002460 -0.000000042 10 6 -0.000000039 0.000000009 0.000000128 11 6 0.000000117 -0.000000356 -0.000001680 12 6 0.000000179 -0.000001466 0.000001317 13 6 -0.000000079 0.000000421 0.000000009 14 6 -0.000000018 0.000001102 -0.000002858 15 6 0.000000164 -0.000001093 -0.000001625 16 6 0.000000090 -0.000000790 -0.000000400 17 6 -0.000000206 0.000001985 0.000000379 18 6 0.000000268 -0.000001169 -0.000001516 19 6 0.000000122 -0.000000478 -0.000000481 20 6 -0.000000328 0.000002342 0.000000248 21 6 -0.000000037 -0.000001719 0.000003823 22 6 0.000000422 -0.000002832 -0.000001861 23 6 -0.000000127 0.000001080 -0.000000085 24 6 0.000000114 -0.000000442 -0.000001188 25 6 -0.000000300 0.000000318 0.000005168 26 6 0.000000146 -0.000001352 -0.000001320 27 6 -0.000000113 0.000001226 -0.000000718 28 6 0.000000093 -0.000000623 -0.000000968 29 6 -0.000000258 0.000001970 -0.000000435 30 6 -0.000000074 0.000001094 -0.000000637 31 6 -0.000000233 0.000001812 -0.000000262 32 1 0.000000264 -0.000001354 -0.000002136 33 1 0.000000128 -0.000001476 0.000001432 34 1 0.000000268 -0.000002494 0.000000880 35 1 -0.000000161 0.000002068 -0.000002445 36 1 -0.000000073 0.000001574 -0.000002913 37 1 0.000000072 0.000000724 -0.000004114 38 1 -0.000000273 0.000001574 0.000001806 39 1 -0.000000377 0.000002945 0.000000637 40 1 0.000000210 -0.000001460 -0.000000818 41 1 -0.000000458 0.000003569 0.000000528 42 1 0.000000271 -0.000003042 0.000003424 43 1 0.000000546 -0.000003819 -0.000002009 44 1 -0.000000376 0.000001179 0.000006085 45 1 0.000000413 -0.000002633 -0.000001622 46 1 -0.000000201 0.000001935 -0.000000648 47 1 0.000000219 -0.000001319 -0.000001094 48 1 -0.000000392 0.000003283 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000025 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 41 Trust test= 0.00D+00 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00038 0.00221 0.00288 0.00350 0.00458 Eigenvalues --- 0.00541 0.00989 0.01224 0.01382 0.01504 Eigenvalues --- 0.01773 0.01799 0.01889 0.02055 0.02062 Eigenvalues --- 0.02127 0.02132 0.02154 0.02165 0.02173 Eigenvalues --- 0.02178 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02461 Eigenvalues --- 0.02506 0.02579 0.02963 0.03838 0.04149 Eigenvalues --- 0.04749 0.04939 0.05146 0.05552 0.05598 Eigenvalues --- 0.05665 0.05692 0.05918 0.06147 0.06644 Eigenvalues --- 0.07142 0.07981 0.08850 0.09350 0.12366 Eigenvalues --- 0.14244 0.14884 0.15382 0.15931 0.16000 Eigenvalues --- 0.16004 0.16005 0.16009 0.16020 0.16031 Eigenvalues --- 0.16059 0.16096 0.16289 0.16493 0.17287 Eigenvalues --- 0.17928 0.18653 0.19652 0.20945 0.21967 Eigenvalues --- 0.22497 0.22789 0.23139 0.23614 0.23889 Eigenvalues --- 0.24190 0.24459 0.24633 0.24954 0.25008 Eigenvalues --- 0.25168 0.25565 0.25880 0.26368 0.26626 Eigenvalues --- 0.27893 0.28769 0.29263 0.30551 0.31815 Eigenvalues --- 0.31983 0.32709 0.33643 0.34359 0.34451 Eigenvalues --- 0.34516 0.34547 0.34629 0.34870 0.35121 Eigenvalues --- 0.35404 0.35416 0.35454 0.35486 0.35516 Eigenvalues --- 0.35537 0.35617 0.35908 0.36003 0.36355 Eigenvalues --- 0.37382 0.41192 0.41352 0.41988 0.42450 Eigenvalues --- 0.42753 0.43064 0.44038 0.45515 0.45706 Eigenvalues --- 0.46568 0.46803 0.47218 0.47532 0.47591 Eigenvalues --- 0.47855 0.48353 0.49790 0.51662 0.51850 Eigenvalues --- 0.52811 0.54611 0.55286 0.56792 0.60933 Eigenvalues --- 0.63028 0.64971 1.26210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.28244916D-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= 3.79283227D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00707 D2 3.12089 0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D5 -2.80441 0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 -0.00000 0.00000 -0.00000 -0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 -0.00000 -0.00000 1.39733 D8 3.11386 0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D11 1.10566 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-0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00001 0.00001 -0.92394 D31 1.24704 0.00000 0.00000 0.00001 0.00001 1.24705 D32 -2.98836 0.00000 0.00000 0.00001 0.00001 -2.98835 D33 -2.99407 0.00000 0.00000 0.00001 0.00001 -2.99406 D34 -0.82308 0.00000 0.00000 0.00001 0.00001 -0.82307 D35 1.22470 0.00000 0.00000 0.00001 0.00001 1.22471 D36 1.17225 0.00000 0.00000 0.00001 0.00001 1.17226 D37 -2.93994 0.00000 0.00000 0.00001 0.00001 -2.93994 D38 -0.89216 0.00000 0.00000 0.00001 0.00001 -0.89216 D39 1.15759 0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04745 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06329 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 0.00000 0.00000 0.00000 0.00000 1.06217 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92810 0.00000 0.00000 0.00001 0.00001 1.92811 D64 -1.24483 0.00000 0.00000 0.00002 0.00002 -1.24481 D65 -2.17191 0.00000 0.00000 0.00001 0.00001 -2.17189 D66 0.93835 0.00000 0.00000 0.00002 0.00002 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0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11635 -0.00000 0.00000 0.00001 0.00001 -3.11634 D90 0.02561 -0.00000 0.00000 0.00001 0.00001 0.02562 D91 0.02448 -0.00000 0.00000 0.00001 0.00001 0.02450 D92 -3.11674 0.00000 0.00000 0.00001 0.00001 -3.11673 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00258 0.00000 0.00000 0.00000 0.00000 0.00259 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D104 -3.13937 -0.00000 0.00000 0.00000 0.00000 -3.13937 D105 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 0.00000 -0.00000 -0.00000 3.13947 D112 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000025 0.000004 NO Predicted change in Energy=-2.863681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715082 2.562902 2 9 0 -3.569140 -1.141865 1.732329 3 9 0 -7.010481 -1.112012 -1.437590 4 8 0 -0.873477 0.289497 -1.258840 5 7 0 -2.130133 2.040755 0.730010 6 7 0 1.550125 -1.017935 0.230152 7 7 0 -1.822747 2.742849 -0.383075 8 7 0 -3.484022 3.761756 0.749994 9 7 0 8.660213 0.931330 -1.670403 10 6 0 -1.561188 -0.210109 -0.138953 11 6 0 -0.886816 -1.562568 0.256365 12 6 0 -1.437724 0.801622 1.025162 13 6 0 -3.038174 -0.457753 -0.476156 14 6 0 -0.805419 -2.514218 -0.940374 15 6 0 0.478302 -1.383676 0.866438 16 6 0 -3.968968 -0.907063 0.462180 17 6 0 -3.519367 -0.243102 -1.770072 18 6 0 2.652035 -0.968873 1.055485 19 6 0 -5.304217 -1.134334 0.171284 20 6 0 -4.851064 -0.457131 -2.113396 21 6 0 -3.121499 2.659985 1.389412 22 6 0 2.404125 -1.316535 2.361228 23 6 0 -5.722511 -0.899720 -1.130295 24 6 0 3.948657 -0.565588 0.491685 25 6 0 -2.664959 3.762541 -0.327599 26 6 0 5.114085 -0.524653 1.273145 27 6 0 4.033003 -0.209880 -0.863070 28 6 0 6.325899 -0.140949 0.723251 29 6 0 5.239874 0.175463 -1.424844 30 6 0 6.396317 0.212391 -0.632973 31 6 0 7.644057 0.608621 -1.204805 32 1 0 -1.527249 -2.012066 1.021195 33 1 0 -0.379667 1.026504 1.181801 34 1 0 -1.858848 0.401631 1.947318 35 1 0 -0.152159 -2.101206 -1.710363 36 1 0 -1.796926 -2.678419 -1.369964 37 1 0 -0.404174 -3.480231 -0.623008 38 1 0 -1.071864 1.244809 -1.315744 39 1 0 -2.815582 0.094644 -2.522323 40 1 0 -5.989144 -1.481679 0.935528 41 1 0 -5.210981 -0.287012 -3.121816 42 1 0 -3.534930 2.283581 2.314761 43 1 0 3.087240 -1.361475 3.197301 44 1 0 -2.679196 4.528676 -1.090785 45 1 0 5.081692 -0.795823 2.323081 46 1 0 3.134157 -0.239988 -1.468310 47 1 0 7.219924 -0.113531 1.336932 48 1 0 5.293106 0.448638 -2.473405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752974 4.678900 0.000000 4 O 4.611323 4.273463 6.297539 0.000000 5 N 5.076325 3.633793 6.201309 2.932851 0.000000 6 N 2.562360 5.336550 8.722052 3.130547 4.811418 7 N 5.931121 4.755609 6.548629 2.772547 1.351437 8 N 7.156903 5.001772 6.401176 4.786120 2.189809 9 N 9.352730 12.862107 15.805066 9.564130 11.109652 10 C 3.861744 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392942 3.841108 12 C 3.672974 2.969875 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139037 2.420101 2.919233 14 C 3.916027 4.082260 6.380925 2.822565 5.029198 15 C 1.749974 4.146085 7.839912 3.023842 4.306887 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259465 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260277 9.979987 4.401004 5.659764 19 C 6.536643 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661315 21 C 5.959672 3.843440 6.110981 4.205479 1.342037 22 C 1.712012 6.008819 10.154193 5.140710 5.872968 23 C 7.497743 3.590300 1.341031 4.994386 5.001231 24 C 3.979156 7.641241 11.141067 5.200816 6.618271 25 C 7.073253 5.395742 6.623964 4.017294 2.090245 26 C 4.702504 8.717235 12.437772 6.551693 7.704220 27 C 4.977126 8.086857 11.095154 4.947682 6.751852 28 C 6.077595 9.996593 13.545155 7.479638 8.732946 29 C 6.294649 9.449963 12.317830 6.116667 7.901880 30 C 6.767109 10.331456 13.496062 7.297093 8.826154 31 C 8.191692 11.722915 14.757041 8.523682 10.066246 32 H 2.767190 2.330725 6.076310 3.305022 4.107751 33 H 3.271554 3.895849 7.443263 2.596875 2.072909 34 H 3.416556 2.313806 6.347286 3.356036 2.059651 35 H 4.384783 4.944514 6.934659 2.537644 5.198427 36 H 4.784293 3.889211 5.444204 3.110246 5.176053 37 H 3.821144 4.586129 7.065076 3.851672 5.940613 38 H 5.208567 4.606880 6.390354 0.977352 2.436919 39 H 6.469779 4.494314 4.497759 2.325108 3.851605 40 H 6.938145 2.570367 2.609880 5.841435 5.228934 41 H 8.360950 5.195107 2.599123 4.755731 5.454052 42 H 5.867160 3.474777 6.139189 4.881631 2.131632 43 H 2.446142 6.819221 11.113434 6.186290 6.699528 44 H 8.006434 6.396640 7.120229 4.610803 3.131536 45 H 4.433274 8.677882 12.667410 7.033642 7.911667 46 H 4.909589 7.482757 10.182094 4.047883 6.143870 47 H 6.775667 10.845170 14.532700 8.509031 9.614201 48 H 7.118504 9.937671 12.445352 6.287069 8.240217 6 7 8 9 10 6 N 0.000000 7 N 5.088793 0.000000 8 N 6.961202 2.254297 0.000000 9 N 7.613481 10.715935 12.702444 0.000000 10 C 3.235598 2.974554 4.501470 10.398330 0.000000 11 C 2.497198 4.452130 5.944542 10.053742 1.562114 12 C 3.587488 2.428937 3.609079 10.452331 1.547258 13 C 4.676020 3.424877 4.416615 11.840948 1.535097 14 C 3.026149 5.383521 7.029944 10.099650 2.553896 15 C 1.299012 4.887158 6.495310 8.873471 2.558826 16 C 5.525081 4.317706 4.702753 12.939236 2.577695 17 C 5.504635 3.703807 4.731899 12.236478 2.548745 18 C 1.377602 5.989158 7.753927 6.865816 4.444509 19 C 6.855583 5.240276 5.255446 14.236014 3.867907 20 C 6.839732 4.733349 5.278903 13.589653 3.844831 21 C 6.057644 2.198940 1.324455 12.294692 3.606647 22 C 2.315159 6.471185 7.940742 7.774676 4.816512 23 C 7.399732 5.388396 5.502334 14.508867 4.333005 24 C 2.454785 6.709699 8.604496 5.395753 5.557199 25 C 6.397732 1.323696 1.353540 11.750677 4.127450 26 C 3.746060 7.844697 9.621561 4.833155 6.830244 27 C 2.830683 6.575622 8.653412 4.833759 5.640861 28 C 4.880601 8.714395 10.557764 3.511179 7.934376 29 C 4.216332 7.586657 9.679761 3.511461 6.932289 30 C 5.073880 8.603411 10.589226 2.591980 7.984012 31 C 6.468446 9.739125 11.730203 1.163398 9.302844 32 H 3.329306 4.966740 6.102420 10.940415 2.143396 33 H 2.968075 2.734439 4.159938 9.479639 2.160925 34 H 4.072460 3.303534 3.919849 11.136388 2.194391 35 H 2.799437 5.293149 7.178370 9.319645 2.833892 36 H 4.064520 5.510423 6.986871 11.066720 2.768306 37 H 3.257309 6.387225 7.988553 10.135187 3.502384 38 H 3.792708 1.917764 4.052259 9.743581 1.934182 39 H 5.279522 3.546139 4.960100 11.537751 2.710504 40 H 7.586382 6.078176 5.814092 15.073724 4.730559 41 H 7.581721 5.306684 5.862237 14.000035 4.714273 42 H 6.411192 3.228129 2.153158 12.900838 4.016821 43 H 3.359273 7.332976 8.684371 7.746581 5.836448 44 H 7.099080 2.103221 2.150437 11.910460 4.961049 45 H 4.111162 8.216858 9.829425 5.633541 7.108624 46 H 2.449312 5.886080 8.045814 5.652445 4.879994 47 H 5.847181 9.637802 11.398983 3.494314 8.904802 48 H 4.844581 7.763263 9.919931 3.495027 7.270830 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906141 3.070789 0.000000 15 C 1.505901 2.910649 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815515 4.490968 17 C 3.574599 3.638409 1.397082 3.634815 4.922748 18 C 3.676212 4.456647 5.914867 4.280833 2.221017 19 C 4.438924 4.407585 2.451916 4.835189 5.829488 20 C 4.749001 4.804779 2.442769 4.687732 6.175762 21 C 4.909944 2.534026 3.634223 6.128989 5.439050 22 C 3.914240 4.586007 6.197328 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178849 6.532322 24 C 4.942787 5.582738 7.054371 5.333778 3.585118 25 C 5.644430 3.478952 4.239367 6.575035 6.147305 26 C 6.174295 6.689297 8.338097 6.625598 4.732210 27 C 5.223746 5.875152 7.086091 5.359689 4.123699 28 C 7.366291 7.826457 9.445889 7.697776 5.979905 29 C 6.586619 7.140372 8.356258 6.634354 5.509397 30 C 7.548870 8.029247 9.459562 7.706743 6.310196 31 C 8.923278 9.353542 10.760026 9.011975 7.720579 32 H 1.094152 2.815115 2.634548 2.149639 2.107382 33 H 2.795877 1.092974 3.466916 4.149892 2.577700 34 H 2.768076 1.089821 2.828883 4.236821 3.133352 35 H 2.167457 4.190727 3.543062 1.090968 2.748133 36 H 2.172180 4.239852 2.696469 1.092976 3.443038 37 H 2.164179 4.703079 4.011845 1.093115 2.718962 38 H 3.222908 2.410417 2.733130 3.787108 3.751515 39 H 3.766642 3.870784 2.131076 3.653694 4.951646 40 H 5.147966 5.092831 3.427755 5.608579 6.468557 41 H 5.633609 5.711394 3.427791 5.397047 7.033973 42 H 5.103171 2.873593 3.943462 6.408198 5.626050 43 H 4.947997 5.465572 7.199424 5.796720 3.498568 44 H 6.490816 4.461997 5.036974 7.289446 6.982580 45 H 6.362571 6.836608 8.595479 6.947021 4.864009 46 H 4.570770 5.310786 6.255354 4.579421 3.716535 47 H 8.305816 8.711462 10.422781 8.680757 6.876344 48 H 7.048974 7.593987 8.615148 6.951310 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647821 6.826179 0.000000 19 C 1.385338 2.783675 8.006943 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781771 4.309124 6.827431 4.543671 4.997747 22 C 6.662609 7.301208 1.373788 8.015459 8.567298 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925040 7.809668 1.470285 9.275872 9.177870 25 C 4.912168 4.342340 7.250492 5.585154 5.076786 26 C 9.127198 9.158435 2.511254 10.494132 10.525084 27 C 8.140878 7.606710 2.482739 9.439712 8.975026 28 C 10.326635 10.156592 3.780623 11.685507 11.535642 29 C 9.462320 8.776028 3.762771 10.744349 10.134165 30 C 10.482923 9.991059 4.273865 11.805210 11.364132 31 C 11.829560 11.210129 5.702427 13.137325 12.573362 32 H 2.737795 3.858618 4.307650 3.969666 4.826098 33 H 4.140003 4.492568 3.631626 5.471888 5.749164 34 H 2.893254 4.122134 4.798095 4.169418 5.116661 35 H 4.551259 3.846324 4.098243 5.569483 4.994510 36 H 3.348466 3.009594 5.347766 4.130464 3.848970 37 H 4.528420 4.636722 4.297053 5.490406 5.579894 38 H 4.023031 2.900097 4.938678 5.077832 4.220806 39 H 3.352756 1.084097 6.620168 3.867713 2.148223 40 H 2.152987 3.867059 8.657213 1.083440 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714923 4.803148 7.102307 4.405339 5.371432 43 H 7.581389 8.341032 2.220567 8.923280 9.593644 44 H 5.798489 4.892564 7.953084 6.368142 5.533626 45 H 9.240659 9.541364 2.745902 10.611877 10.883781 46 H 7.390951 6.660363 2.670815 8.642584 8.014177 47 H 11.251053 11.180457 4.655795 12.619623 12.559123 48 H 9.810281 8.867517 4.630082 11.036459 10.190889 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077961 8.854754 0.000000 24 C 7.822873 2.538640 9.811929 0.000000 25 C 2.090977 7.663055 5.632905 7.946310 0.000000 26 C 8.830644 3.025704 11.106260 1.403773 9.025294 27 C 8.030983 3.778098 9.783524 1.403212 7.805739 28 C 9.876352 4.409681 12.213745 2.425948 9.857842 29 C 9.165448 4.960027 11.018923 2.426825 8.749712 30 C 10.033423 5.219239 12.179906 2.803774 9.736711 31 C 11.262116 6.624176 13.451609 4.232355 10.816309 32 H 4.950280 4.211313 4.844217 5.688430 6.038188 33 H 3.198281 3.824967 6.132056 4.663197 3.871272 34 H 2.646830 4.614797 5.108141 6.064775 4.137726 35 H 6.410501 4.871155 5.727903 4.901411 6.527613 36 H 6.153633 5.781466 4.316414 6.398555 6.582246 37 H 7.009703 4.633981 5.933051 5.355821 7.593165 38 H 3.677172 5.671252 5.124638 5.634711 3.139005 39 H 4.687882 7.286002 3.372942 7.434721 4.277028 40 H 5.057942 8.515095 2.162728 9.989800 6.336208 41 H 5.779438 9.439995 2.145514 9.850581 5.539743 42 H 1.081145 6.945168 5.175647 8.212517 3.150593 43 H 7.615053 1.080595 9.826140 2.948870 8.471615 44 H 3.136721 8.480744 6.223408 8.507889 1.081489 45 H 8.950234 2.727996 11.343166 2.165823 9.370987 46 H 7.463889 4.044410 8.887635 2.147325 7.138011 47 H 10.707015 5.068365 13.198937 3.408810 10.747349 48 H 9.519296 5.902179 11.178812 3.409979 8.883538 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141232 8.078477 7.520794 8.394486 33 H 5.709268 5.018147 6.821864 6.252848 7.061880 34 H 7.066421 6.556381 8.293541 7.862219 8.651096 35 H 6.254611 4.670182 7.192380 5.859928 7.028232 36 H 7.706283 6.351274 8.763594 7.593694 8.719470 37 H 6.540796 5.517369 7.632634 6.772172 7.738361 38 H 6.935366 5.327354 7.797738 6.402612 7.570059 39 H 8.812986 7.053295 9.703398 8.130274 9.404392 40 H 11.149510 10.261377 12.389629 11.593460 12.598798 41 H 11.224043 9.516255 12.161639 10.597828 11.881629 42 H 9.152955 8.578436 10.278482 9.768622 10.564499 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584338 8.219451 10.304749 9.042883 10.060062 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381567 3.252022 0.000000 34 H 10.014187 2.606452 1.778893 0.000000 35 H 8.269204 3.059449 4.266022 4.749275 0.000000 36 H 9.998203 2.496877 4.716628 4.527129 1.776036 37 H 9.046061 2.473906 4.854750 4.877653 1.774137 38 H 8.739813 4.034339 2.600870 3.460905 3.492478 39 H 10.554813 4.319091 4.530186 4.581187 3.546105 40 H 13.957599 4.494124 6.149623 4.650797 6.438552 41 H 13.028012 5.806051 6.602124 6.116138 5.556544 42 H 11.839028 4.914944 3.580436 2.546763 6.846249 43 H 6.635088 5.143172 4.667347 5.397665 5.926726 44 H 11.043070 6.969128 4.766307 5.189946 7.122158 45 H 4.580847 6.844872 5.869399 7.053098 6.735421 46 H 4.596605 5.573742 4.579743 6.083443 3.784520 47 H 2.676157 8.956404 7.686191 9.113839 8.220977 48 H 2.676175 8.048885 6.773095 8.408059 6.060928 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990034 4.822002 0.000000 39 H 3.171036 4.711902 2.412316 0.000000 40 H 4.931752 6.133118 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420225 7.187047 4.508470 5.357825 4.701343 43 H 6.815375 5.592303 6.667716 8.347317 9.354722 44 H 7.266262 8.338893 3.663046 4.661389 7.154444 45 H 8.031073 6.780871 7.434479 9.307944 11.178511 46 H 5.501926 4.871703 4.463016 6.051637 9.516031 47 H 9.757536 8.561711 8.811102 10.754003 13.285798 48 H 7.827171 7.163726 6.518199 8.116559 11.943036 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485523 7.610417 0.000000 44 H 5.807398 4.167790 9.291574 0.000000 45 H 11.655253 9.150354 2.249902 10.011801 0.000000 46 H 8.507503 8.071972 4.798735 7.528463 4.298429 47 H 13.207495 11.062060 4.700788 11.199842 2.451540 48 H 10.549761 10.209200 6.348170 9.061785 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741154 0.0623077 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3372974615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2794 2614. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 923. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3554 3034. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003180 -0.000002058 2 9 0.000000326 -0.000002340 -0.000000714 3 9 -0.000000148 0.000001407 -0.000000200 4 8 -0.000000247 0.000001539 0.000000639 5 7 0.000000026 -0.000000914 0.000002732 6 7 0.000000098 -0.000000263 -0.000001443 7 7 -0.000000286 0.000000309 0.000004098 8 7 -0.000000249 -0.000000912 0.000005298 9 7 -0.000000292 0.000002440 -0.000000031 10 6 -0.000000015 0.000000166 0.000000054 11 6 0.000000122 -0.000000432 -0.000001707 12 6 0.000000050 -0.000001210 0.000001308 13 6 -0.000000018 0.000000390 0.000000010 14 6 -0.000000030 0.000001087 -0.000002846 15 6 0.000000197 -0.000000989 -0.000001674 16 6 0.000000170 -0.000000770 -0.000000458 17 6 -0.000000290 0.000001995 0.000000334 18 6 0.000000146 -0.000001241 -0.000001396 19 6 0.000000011 -0.000000509 -0.000000507 20 6 -0.000000246 0.000002349 0.000000305 21 6 0.000000276 -0.000002150 0.000003848 22 6 0.000000378 -0.000002763 -0.000001849 23 6 -0.000000130 0.000001082 -0.000000166 24 6 0.000000064 -0.000000445 -0.000001173 25 6 -0.000000061 0.000000123 0.000004965 26 6 0.000000308 -0.000001326 -0.000001265 27 6 -0.000000120 0.000001235 -0.000000765 28 6 0.000000147 -0.000000559 -0.000001157 29 6 -0.000000091 0.000001994 -0.000000425 30 6 -0.000000080 0.000001041 -0.000000540 31 6 -0.000000325 0.000001802 -0.000000244 32 1 0.000000234 -0.000001366 -0.000002116 33 1 0.000000116 -0.000001539 0.000001435 34 1 0.000000274 -0.000002532 0.000000904 35 1 -0.000000152 0.000002080 -0.000002452 36 1 -0.000000081 0.000001574 -0.000002917 37 1 0.000000079 0.000000712 -0.000004107 38 1 -0.000000238 0.000001490 0.000001794 39 1 -0.000000406 0.000002953 0.000000676 40 1 0.000000209 -0.000001476 -0.000000807 41 1 -0.000000450 0.000003566 0.000000569 42 1 0.000000182 -0.000003060 0.000003502 43 1 0.000000527 -0.000003804 -0.000002046 44 1 -0.000000403 0.000001237 0.000006093 45 1 0.000000346 -0.000002634 -0.000001614 46 1 -0.000000241 0.000001918 -0.000000666 47 1 0.000000164 -0.000001317 -0.000001120 48 1 -0.000000401 0.000003245 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001649 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 0.000000046 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 42 DE= 4.55D-12 DEPred=-2.86D-12 R=-1.59D+00 Trust test=-1.59D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00040 0.00246 0.00310 0.00318 0.00473 Eigenvalues --- 0.00542 0.00987 0.01211 0.01379 0.01506 Eigenvalues --- 0.01784 0.01802 0.01896 0.02057 0.02062 Eigenvalues --- 0.02126 0.02132 0.02156 0.02166 0.02173 Eigenvalues --- 0.02176 0.02187 0.02203 0.02209 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02279 0.02461 Eigenvalues --- 0.02507 0.02584 0.02953 0.03838 0.04300 Eigenvalues --- 0.04754 0.04938 0.05147 0.05558 0.05593 Eigenvalues --- 0.05674 0.05700 0.05899 0.06170 0.06677 Eigenvalues --- 0.07121 0.07894 0.08816 0.09333 0.12411 Eigenvalues --- 0.13599 0.14862 0.15462 0.15918 0.16001 Eigenvalues --- 0.16004 0.16005 0.16009 0.16021 0.16033 Eigenvalues --- 0.16042 0.16096 0.16294 0.16529 0.17278 Eigenvalues --- 0.18048 0.18674 0.19702 0.20316 0.21944 Eigenvalues --- 0.22457 0.22776 0.23068 0.23653 0.23812 Eigenvalues --- 0.24198 0.24462 0.24651 0.24952 0.25007 Eigenvalues --- 0.25172 0.25551 0.25881 0.26297 0.26646 Eigenvalues --- 0.27893 0.28839 0.29315 0.30564 0.31671 Eigenvalues --- 0.32114 0.32678 0.33330 0.34344 0.34446 Eigenvalues --- 0.34517 0.34542 0.34643 0.34848 0.35086 Eigenvalues --- 0.35404 0.35420 0.35451 0.35487 0.35518 Eigenvalues --- 0.35556 0.35615 0.35906 0.35996 0.36282 Eigenvalues --- 0.37399 0.40874 0.41292 0.41976 0.42365 Eigenvalues --- 0.42839 0.43074 0.43939 0.45548 0.45628 Eigenvalues --- 0.46575 0.46788 0.47214 0.47546 0.47598 Eigenvalues --- 0.47907 0.48361 0.49801 0.51298 0.52025 Eigenvalues --- 0.52816 0.54470 0.55275 0.56860 0.60958 Eigenvalues --- 0.62906 0.64737 1.26174 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.87043677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05258 0.94742 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11040 0.00000 -0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 0.00000 -0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 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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=-8.573380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715075 2.562901 2 9 0 -3.569141 -1.141871 1.732325 3 9 0 -7.010478 -1.112014 -1.437598 4 8 0 -0.873477 0.289506 -1.258836 5 7 0 -2.130139 2.040755 0.730018 6 7 0 1.550127 -1.017933 0.230150 7 7 0 -1.822753 2.742853 -0.383064 8 7 0 -3.484033 3.761752 0.750006 9 7 0 8.660220 0.931311 -1.670408 10 6 0 -1.561189 -0.210105 -0.138951 11 6 0 -0.886815 -1.562565 0.256363 12 6 0 -1.437728 0.801622 1.025167 13 6 0 -3.038174 -0.457751 -0.476157 14 6 0 -0.805416 -2.514212 -0.940378 15 6 0 0.478303 -1.383672 0.866436 16 6 0 -3.968968 -0.907066 0.462177 17 6 0 -3.519366 -0.243096 -1.770072 18 6 0 2.652037 -0.968869 1.055483 19 6 0 -5.304216 -1.134339 0.171279 20 6 0 -4.851062 -0.457127 -2.113398 21 6 0 -3.121508 2.659979 1.389421 22 6 0 2.404125 -1.316528 2.361227 23 6 0 -5.722509 -0.899721 -1.130299 24 6 0 3.948659 -0.565588 0.491683 25 6 0 -2.664969 3.762542 -0.327586 26 6 0 5.114082 -0.524632 1.273148 27 6 0 4.033010 -0.209905 -0.863078 28 6 0 6.325898 -0.140933 0.723254 29 6 0 5.239883 0.175433 -1.424853 30 6 0 6.396322 0.212381 -0.632977 31 6 0 7.644063 0.608606 -1.204809 32 1 0 -1.527247 -2.012066 1.021192 33 1 0 -0.379671 1.026506 1.181808 34 1 0 -1.858852 0.401627 1.947321 35 1 0 -0.152158 -2.101196 -1.710367 36 1 0 -1.796923 -2.678413 -1.369968 37 1 0 -0.404168 -3.480224 -0.623015 38 1 0 -1.071866 1.244817 -1.315737 39 1 0 -2.815581 0.094653 -2.522322 40 1 0 -5.989143 -1.481687 0.935521 41 1 0 -5.210978 -0.287005 -3.121818 42 1 0 -3.534939 2.283571 2.314768 43 1 0 3.087240 -1.361468 3.197301 44 1 0 -2.679206 4.528680 -1.090769 45 1 0 5.081685 -0.795780 2.323090 46 1 0 3.134168 -0.240028 -1.468322 47 1 0 7.219919 -0.113498 1.336939 48 1 0 5.293119 0.448589 -2.473419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752974 4.678900 0.000000 4 O 4.611320 4.273463 6.297539 0.000000 5 N 5.076321 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336552 8.722052 3.130548 4.811424 7 N 5.931116 4.755610 6.548629 2.772547 1.351437 8 N 7.156898 5.001772 6.401174 4.786120 2.189808 9 N 9.352730 12.862113 15.805068 9.564136 11.109670 10 C 3.861741 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672970 2.969875 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916030 4.082258 6.380923 2.822566 5.029198 15 C 1.749974 4.146086 7.839912 3.023841 4.306887 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260279 9.979987 4.401003 5.659768 19 C 6.536643 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136292 4.661314 21 C 5.959667 3.843439 6.110979 4.205479 1.342037 22 C 1.712012 6.008820 10.154194 5.140708 5.872966 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641244 11.141068 5.200817 6.618278 25 C 7.073248 5.395742 6.623963 4.017294 2.090245 26 C 4.702504 8.717235 12.437771 6.551690 7.704216 27 C 4.977126 8.086865 11.095157 4.947692 6.751876 28 C 6.077595 9.996594 13.545155 7.479637 8.732947 29 C 6.294649 9.449971 12.317834 6.116678 7.901906 30 C 6.767109 10.331461 13.496064 7.297097 8.826168 31 C 8.191692 11.722921 14.757043 8.523687 10.066262 32 H 2.767190 2.330724 6.076312 3.305022 4.107750 33 H 3.271548 3.895850 7.443262 2.596874 2.072909 34 H 3.416552 2.313806 6.347286 3.356036 2.059651 35 H 4.384785 4.944512 6.934655 2.537644 5.198428 36 H 4.784294 3.889208 5.444202 3.110248 5.176053 37 H 3.821147 4.586128 7.065076 3.851673 5.940613 38 H 5.208563 4.606880 6.390354 0.977352 2.436919 39 H 6.469777 4.494314 4.497759 2.325109 3.851605 40 H 6.938146 2.570366 2.609880 5.841435 5.228933 41 H 8.360949 5.195106 2.599123 4.755731 5.454051 42 H 5.867156 3.474776 6.139188 4.881631 2.131632 43 H 2.446142 6.819222 11.113435 6.186287 6.699526 44 H 8.006429 6.396640 7.120228 4.610803 3.131536 45 H 4.433273 8.677878 12.667407 7.033634 7.911651 46 H 4.909589 7.482767 10.182099 4.047902 6.143907 47 H 6.775667 10.845169 14.532698 8.509027 9.614195 48 H 7.118504 9.937681 12.445358 6.287085 8.240253 6 7 8 9 10 6 N 0.000000 7 N 5.088798 0.000000 8 N 6.961208 2.254297 0.000000 9 N 7.613481 10.715954 12.702468 0.000000 10 C 3.235600 2.974554 4.501469 10.398336 0.000000 11 C 2.497198 4.452131 5.944542 10.053742 1.562114 12 C 3.587494 2.428937 3.609079 10.452344 1.547258 13 C 4.676022 3.424877 4.416613 11.840952 1.535096 14 C 3.026147 5.383521 7.029944 10.099645 2.553896 15 C 1.299012 4.887159 6.495310 8.873471 2.558826 16 C 5.525083 4.317706 4.702752 12.939241 2.577695 17 C 5.504636 3.703806 4.731898 12.236481 2.548745 18 C 1.377602 5.989161 7.753931 6.865817 4.444510 19 C 6.855584 5.240276 5.255445 14.236018 3.867907 20 C 6.839732 4.733348 5.278901 13.589656 3.844831 21 C 6.057650 2.198939 1.324455 12.294713 3.606647 22 C 2.315159 6.471183 7.940741 7.774676 4.816511 23 C 7.399732 5.388395 5.502332 14.508870 4.333005 24 C 2.454786 6.709706 8.604505 5.395753 5.557202 25 C 6.397738 1.323696 1.353540 11.750700 4.127450 26 C 3.746061 7.844692 9.621557 4.833155 6.830242 27 C 2.830683 6.575649 8.653441 4.833759 5.640871 28 C 4.880602 8.714395 10.557765 3.511179 7.934376 29 C 4.216332 7.586685 9.679793 3.511461 6.932298 30 C 5.073881 8.603426 10.589244 2.591980 7.984017 31 C 6.468446 9.739142 11.730224 1.163398 9.302850 32 H 3.329306 4.966740 6.102420 10.940414 2.143396 33 H 2.968082 2.734439 4.159938 9.479654 2.160925 34 H 4.072465 3.303534 3.919849 11.136400 2.194391 35 H 2.799435 5.293150 7.178370 9.319641 2.833892 36 H 4.064519 5.510424 6.986871 11.066717 2.768306 37 H 3.257305 6.387226 7.988553 10.135177 3.502384 38 H 3.792711 1.917765 4.052259 9.743592 1.934182 39 H 5.279522 3.546138 4.960098 11.537754 2.710504 40 H 7.586383 6.078175 5.814091 15.073728 4.730559 41 H 7.581721 5.306683 5.862235 14.000037 4.714273 42 H 6.411198 3.228129 2.153158 12.900858 4.016821 43 H 3.359273 7.332973 8.684369 7.746581 5.836446 44 H 7.099085 2.103221 2.150437 11.910485 4.961049 45 H 4.111163 8.216841 9.829406 5.633541 7.108617 46 H 2.449312 5.886122 8.045856 5.652445 4.880010 47 H 5.847182 9.637794 11.398976 3.494314 8.904799 48 H 4.844581 7.763303 9.919976 3.495027 7.270843 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815513 4.490969 17 C 3.574599 3.638409 1.397082 3.634815 4.922748 18 C 3.676212 4.456650 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835187 5.829489 20 C 4.749001 4.804778 2.442769 4.687731 6.175762 21 C 4.909944 2.534026 3.634222 6.128988 5.439050 22 C 3.914240 4.586005 6.197327 4.757751 2.438790 23 C 5.074065 5.089200 2.798017 5.178847 6.532323 24 C 4.942787 5.582744 7.054373 5.333776 3.585118 25 C 5.644430 3.478952 4.239367 6.575035 6.147306 26 C 6.174296 6.689294 8.338095 6.625601 4.732210 27 C 5.223746 5.875171 7.086098 5.359681 4.123699 28 C 7.366292 7.826458 9.445888 7.697777 5.979905 29 C 6.586619 7.140392 8.356265 6.634346 5.509397 30 C 7.548870 8.029258 9.459566 7.706740 6.310196 31 C 8.923278 9.353554 10.760030 9.011971 7.720579 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149893 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133353 35 H 2.167457 4.190727 3.543060 1.090968 2.748133 36 H 2.172180 4.239852 2.696469 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787108 3.751515 39 H 3.766643 3.870783 2.131077 3.653695 4.951646 40 H 5.147966 5.092831 3.427755 5.608577 6.468558 41 H 5.633609 5.711394 3.427791 5.397046 7.033973 42 H 5.103171 2.873593 3.943461 6.408197 5.626051 43 H 4.947997 5.465570 7.199423 5.796721 3.498568 44 H 6.490816 4.461997 5.036973 7.289447 6.982580 45 H 6.362572 6.836596 8.595474 6.947028 4.864009 46 H 4.570770 5.310814 6.255365 4.579406 3.716535 47 H 8.305816 8.711458 10.422778 8.680761 6.876344 48 H 7.048974 7.594013 8.615158 6.951297 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826179 0.000000 19 C 1.385338 2.783675 8.006944 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781770 4.309123 6.827435 4.543670 4.997745 22 C 6.662609 7.301207 1.373788 8.015459 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925042 7.809669 1.470285 9.275874 9.177870 25 C 4.912167 4.342338 7.250495 5.585153 5.076784 26 C 9.127198 9.158432 2.511253 10.494132 10.525082 27 C 8.140884 7.606716 2.482739 9.439718 8.975030 28 C 10.326635 10.156590 3.780623 11.685508 11.535641 29 C 9.462326 8.776034 3.762771 10.744355 10.134169 30 C 10.482927 9.991061 4.273865 11.805214 11.364134 31 C 11.829565 11.210132 5.702428 13.137329 12.573364 32 H 2.737795 3.858619 4.307650 3.969666 4.826099 33 H 4.140003 4.492568 3.631630 5.471888 5.749164 34 H 2.893255 4.122134 4.798099 4.169419 5.116661 35 H 4.551256 3.846321 4.098244 5.569480 4.994507 36 H 3.348463 3.009595 5.347766 4.130462 3.848970 37 H 4.528419 4.636722 4.297051 5.490405 5.579894 38 H 4.023031 2.900097 4.938679 5.077832 4.220805 39 H 3.352756 1.084097 6.620167 3.867713 2.148223 40 H 2.152987 3.867059 8.657214 1.083440 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714922 4.803146 7.102312 4.405337 5.371430 43 H 7.581389 8.341030 2.220567 8.923281 9.593644 44 H 5.798488 4.892563 7.953088 6.368141 5.533624 45 H 9.240655 9.541358 2.745903 10.611874 10.883776 46 H 7.390961 6.660373 2.670815 8.642592 8.014184 47 H 11.251052 11.180454 4.655795 12.619622 12.559120 48 H 9.810290 8.867526 4.630082 11.036467 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077959 8.854754 0.000000 24 C 7.822881 2.538640 9.811930 0.000000 25 C 2.090977 7.663053 5.632903 7.946319 0.000000 26 C 8.830641 3.025704 11.106258 1.403773 9.025290 27 C 8.031010 3.778098 9.783528 1.403212 7.805768 28 C 9.876354 4.409681 12.213744 2.425948 9.857843 29 C 9.165476 4.960027 11.018927 2.426825 8.749744 30 C 10.033439 5.219239 12.179909 2.803774 9.736729 31 C 11.262135 6.624176 13.451612 4.232355 10.816329 32 H 4.950279 4.211313 4.844218 5.688429 6.038187 33 H 3.198281 3.824965 6.132056 4.663205 3.871272 34 H 2.646830 4.614797 5.108141 6.064781 4.137726 35 H 6.410501 4.871156 5.727900 4.901410 6.527613 36 H 6.153632 5.781466 4.316413 6.398554 6.582247 37 H 7.009703 4.633982 5.933050 5.355816 7.593165 38 H 3.677172 5.671249 5.124638 5.634715 3.139006 39 H 4.687880 7.286001 3.372942 7.434722 4.277027 40 H 5.057941 8.515096 2.162728 9.989802 6.336207 41 H 5.779436 9.439994 2.145514 9.850581 5.539741 42 H 1.081145 6.945167 5.175645 8.212526 3.150593 43 H 7.615052 1.080595 9.826140 2.948870 8.471612 44 H 3.136721 8.480742 6.223407 8.507897 1.081489 45 H 8.950217 2.727996 11.343162 2.165823 9.370968 46 H 7.463927 4.044411 8.887642 2.147325 7.138055 47 H 10.707009 5.068365 13.198935 3.408810 10.747341 48 H 9.519335 5.902180 11.178819 3.409979 8.883583 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520794 8.394485 33 H 5.709265 5.018170 6.821865 6.252871 7.061892 34 H 7.066419 6.556398 8.293543 7.862236 8.651107 35 H 6.254615 4.670173 7.192382 5.859920 7.028229 36 H 7.706285 6.351267 8.763596 7.593687 8.719467 37 H 6.540799 5.517352 7.632634 6.772155 7.738353 38 H 6.935362 5.327371 7.797737 6.402629 7.570067 39 H 8.812983 7.053301 9.703396 8.130280 9.404395 40 H 11.149510 10.261382 12.389630 11.593465 12.598801 41 H 11.224040 9.516258 12.161638 10.597831 11.881630 42 H 9.152953 8.578460 10.278485 9.768649 10.564514 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584332 8.219482 10.304750 9.042916 10.060080 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381581 3.252022 0.000000 34 H 10.014198 2.606452 1.778893 0.000000 35 H 8.269201 3.059449 4.266024 4.749275 0.000000 36 H 9.998200 2.496876 4.716629 4.527129 1.776036 37 H 9.046052 2.473906 4.854751 4.877653 1.774137 38 H 8.739823 4.034339 2.600870 3.460905 3.492478 39 H 10.554816 4.319092 4.530185 4.581187 3.546103 40 H 13.957602 4.494125 6.149623 4.650798 6.438549 41 H 13.028013 5.806052 6.602123 6.116137 5.556541 42 H 11.839046 4.914942 3.580436 2.546762 6.846248 43 H 6.635088 5.143172 4.667345 5.397665 5.926728 44 H 11.043092 6.969128 4.766308 5.189946 7.122158 45 H 4.580847 6.844873 5.869384 7.053088 6.735429 46 H 4.596605 5.573741 4.579777 6.083468 3.784504 47 H 2.676157 8.956404 7.686186 9.113836 8.220982 48 H 2.676175 8.048884 6.773125 8.408082 6.060916 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990036 4.822002 0.000000 39 H 3.171038 4.711903 2.412315 0.000000 40 H 4.931749 6.133117 6.056534 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420224 7.187046 4.508470 5.357824 4.701342 43 H 6.815375 5.592305 6.667713 8.347315 9.354723 44 H 7.266263 8.338893 3.663046 4.661388 7.154443 45 H 8.031080 6.780882 7.434467 9.307938 11.178509 46 H 5.501914 4.871677 4.463045 6.051647 9.516038 47 H 9.757540 8.561716 8.811097 10.753999 13.285797 48 H 7.827161 7.163704 6.518225 8.116568 11.943043 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485522 7.610416 0.000000 44 H 5.807396 4.167790 9.291571 0.000000 45 H 11.655248 9.150338 2.249902 10.011781 0.000000 46 H 8.507509 8.072007 4.798736 7.528508 4.298429 47 H 13.207492 11.062055 4.700788 11.199834 2.451540 48 H 10.549767 10.209236 6.348170 9.061834 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3370773529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2838 2647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003144 -0.000002083 2 9 0.000000327 -0.000002333 -0.000000720 3 9 -0.000000118 0.000001413 -0.000000185 4 8 -0.000000203 0.000001483 0.000000603 5 7 0.000000024 -0.000001052 0.000002885 6 7 0.000000106 -0.000000212 -0.000001414 7 7 -0.000000193 0.000000337 0.000003831 8 7 -0.000000135 -0.000001061 0.000005277 9 7 -0.000000315 0.000002443 -0.000000028 10 6 0.000000011 0.000000161 0.000000060 11 6 0.000000126 -0.000000435 -0.000001671 12 6 0.000000087 -0.000001278 0.000001310 13 6 -0.000000034 0.000000401 -0.000000015 14 6 -0.000000021 0.000001072 -0.000002885 15 6 0.000000218 -0.000001050 -0.000001648 16 6 0.000000088 -0.000000794 -0.000000410 17 6 -0.000000312 0.000001985 0.000000296 18 6 0.000000103 -0.000001234 -0.000001452 19 6 0.000000080 -0.000000496 -0.000000466 20 6 -0.000000265 0.000002340 0.000000318 21 6 0.000000122 -0.000001891 0.000003830 22 6 0.000000434 -0.000002803 -0.000001841 23 6 -0.000000169 0.000001098 -0.000000214 24 6 0.000000107 -0.000000434 -0.000001160 25 6 -0.000000196 0.000000194 0.000005162 26 6 0.000000283 -0.000001347 -0.000001262 27 6 -0.000000144 0.000001244 -0.000000789 28 6 0.000000121 -0.000000618 -0.000000987 29 6 -0.000000219 0.000001996 -0.000000466 30 6 -0.000000133 0.000001049 -0.000000566 31 6 -0.000000165 0.000001844 -0.000000297 32 1 0.000000238 -0.000001349 -0.000002121 33 1 0.000000130 -0.000001520 0.000001435 34 1 0.000000269 -0.000002518 0.000000890 35 1 -0.000000154 0.000002081 -0.000002444 36 1 -0.000000076 0.000001582 -0.000002910 37 1 0.000000067 0.000000721 -0.000004100 38 1 -0.000000254 0.000001527 0.000001813 39 1 -0.000000382 0.000002943 0.000000680 40 1 0.000000199 -0.000001469 -0.000000809 41 1 -0.000000457 0.000003562 0.000000556 42 1 0.000000215 -0.000003056 0.000003482 43 1 0.000000549 -0.000003807 -0.000002045 44 1 -0.000000383 0.000001193 0.000006091 45 1 0.000000354 -0.000002663 -0.000001637 46 1 -0.000000215 0.000001945 -0.000000649 47 1 0.000000202 -0.000001334 -0.000001122 48 1 -0.000000396 0.000003286 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 43 DE= 4.09D-12 DEPred=-8.57D-12 R=-4.77D-01 Trust test=-4.77D-01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00035 0.00185 0.00332 0.00347 0.00454 Eigenvalues --- 0.00537 0.00983 0.01194 0.01391 0.01506 Eigenvalues --- 0.01779 0.01799 0.01895 0.02055 0.02062 Eigenvalues --- 0.02127 0.02133 0.02155 0.02163 0.02173 Eigenvalues --- 0.02178 0.02187 0.02203 0.02211 0.02230 Eigenvalues --- 0.02236 0.02260 0.02267 0.02281 0.02460 Eigenvalues --- 0.02506 0.02584 0.02973 0.03839 0.04091 Eigenvalues --- 0.04738 0.04930 0.05155 0.05553 0.05597 Eigenvalues --- 0.05674 0.05720 0.05927 0.06150 0.06659 Eigenvalues --- 0.07197 0.07934 0.08866 0.09332 0.12370 Eigenvalues --- 0.14411 0.14747 0.15180 0.15897 0.16000 Eigenvalues --- 0.16004 0.16005 0.16009 0.16021 0.16034 Eigenvalues --- 0.16062 0.16097 0.16277 0.16493 0.17291 Eigenvalues --- 0.17991 0.18629 0.19484 0.21001 0.21960 Eigenvalues --- 0.22478 0.22716 0.23188 0.23652 0.23884 Eigenvalues --- 0.24188 0.24455 0.24652 0.24955 0.25006 Eigenvalues --- 0.25170 0.25583 0.25881 0.26359 0.26695 Eigenvalues --- 0.27913 0.28841 0.29317 0.30638 0.31826 Eigenvalues --- 0.32132 0.32469 0.33746 0.34341 0.34455 Eigenvalues --- 0.34514 0.34542 0.34639 0.34862 0.35113 Eigenvalues --- 0.35404 0.35421 0.35448 0.35483 0.35516 Eigenvalues --- 0.35554 0.35625 0.35907 0.36012 0.36397 Eigenvalues --- 0.37491 0.41195 0.41607 0.41871 0.42337 Eigenvalues --- 0.42731 0.43102 0.43946 0.45499 0.45909 Eigenvalues --- 0.46584 0.46947 0.47176 0.47528 0.47601 Eigenvalues --- 0.47785 0.48353 0.49846 0.51713 0.51975 Eigenvalues --- 0.52838 0.55023 0.55725 0.56993 0.60949 Eigenvalues --- 0.62820 0.65115 1.26020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.91968063D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60619 0.39381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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 0.000021 0.000004 NO Predicted change in Energy=-1.107915D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715035 2.562914 2 9 0 -3.569148 -1.141886 1.732317 3 9 0 -7.010466 -1.112035 -1.437627 4 8 0 -0.873475 0.289522 -1.258820 5 7 0 -2.130159 2.040757 0.730031 6 7 0 1.550131 -1.017927 0.230153 7 7 0 -1.822762 2.742865 -0.383042 8 7 0 -3.484064 3.761746 0.750011 9 7 0 8.660232 0.931261 -1.670432 10 6 0 -1.561191 -0.210097 -0.138941 11 6 0 -0.886811 -1.562553 0.256372 12 6 0 -1.437744 0.801627 1.025182 13 6 0 -3.038172 -0.457750 -0.476158 14 6 0 -0.805409 -2.514200 -0.940369 15 6 0 0.478306 -1.383655 0.866444 16 6 0 -3.968969 -0.907077 0.462168 17 6 0 -3.519358 -0.243090 -1.770075 18 6 0 2.652041 -0.968854 1.055486 19 6 0 -5.304214 -1.134357 0.171260 20 6 0 -4.851050 -0.457128 -2.113410 21 6 0 -3.121541 2.659971 1.389424 22 6 0 2.404128 -1.316493 2.361234 23 6 0 -5.722501 -0.899734 -1.130319 24 6 0 3.948665 -0.565585 0.491679 25 6 0 -2.664985 3.762548 -0.327569 26 6 0 5.114092 -0.524642 1.273140 27 6 0 4.033014 -0.209904 -0.863082 28 6 0 6.325909 -0.140955 0.723240 29 6 0 5.239888 0.175422 -1.424862 30 6 0 6.396330 0.212358 -0.632991 31 6 0 7.644074 0.608568 -1.204829 32 1 0 -1.527242 -2.012057 1.021202 33 1 0 -0.379690 1.026516 1.181832 34 1 0 -1.858874 0.401627 1.947331 35 1 0 -0.152154 -2.101182 -1.710358 36 1 0 -1.796916 -2.678408 -1.369957 37 1 0 -0.404156 -3.480211 -0.623005 38 1 0 -1.071864 1.244834 -1.315717 39 1 0 -2.815571 0.094669 -2.522317 40 1 0 -5.989143 -1.481715 0.935496 41 1 0 -5.210962 -0.287002 -3.121831 42 1 0 -3.534983 2.283554 2.314762 43 1 0 3.087244 -1.361422 3.197308 44 1 0 -2.679216 4.528691 -1.090748 45 1 0 5.081696 -0.795792 2.323082 46 1 0 3.134168 -0.240018 -1.468322 47 1 0 7.219934 -0.113531 1.336921 48 1 0 5.293123 0.448576 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076306 3.633798 6.201310 2.932850 0.000000 6 N 2.562360 5.336561 8.722051 3.130547 4.811440 7 N 5.931095 4.755618 6.548640 2.772548 1.351436 8 N 7.156885 5.001777 6.401173 4.786117 2.189809 9 N 9.352730 12.862130 15.805064 9.564143 11.109714 10 C 3.861734 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672957 2.969877 6.386139 2.407762 1.449826 13 C 5.017735 2.372201 4.139038 2.420101 2.919232 14 C 3.916037 4.082248 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306889 16 C 5.229524 1.352136 3.591926 3.738413 3.484638 17 C 6.259463 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260290 9.979988 4.400998 5.659780 19 C 6.536650 2.333969 2.345274 4.868676 4.524179 20 C 7.405262 4.111178 2.355560 4.136292 4.661313 21 C 5.959658 3.843442 6.110973 4.205476 1.342037 22 C 1.712012 6.008831 10.154198 5.140696 5.872965 23 C 7.497748 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641257 11.141067 5.200816 6.618302 25 C 7.073229 5.395750 6.623971 4.017293 2.090244 26 C 4.702503 8.717252 12.437773 6.551690 7.704246 27 C 4.977126 8.086875 11.095152 4.947693 6.751902 28 C 6.077595 9.996612 13.545156 7.479639 8.732984 29 C 6.294649 9.449984 12.317828 6.116681 7.901938 30 C 6.767109 10.331477 13.496061 7.297101 8.826205 31 C 8.191692 11.722937 14.757040 8.523693 10.066304 32 H 2.767193 2.330721 6.076317 3.305023 4.107747 33 H 3.271526 3.895850 7.443263 2.596876 2.072908 34 H 3.416546 2.313807 6.347284 3.356037 2.059651 35 H 4.384792 4.944503 6.934641 2.537647 5.198429 36 H 4.784300 3.889192 5.444191 3.110257 5.176053 37 H 3.821159 4.586118 7.065069 3.851675 5.940613 38 H 5.208544 4.606883 6.390359 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325108 3.851600 40 H 6.938156 2.570367 2.609881 5.841435 5.228938 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867152 3.474773 6.139172 4.881627 2.131631 43 H 2.446142 6.819233 11.113441 6.186274 6.699520 44 H 8.006408 6.396649 7.120242 4.610803 3.131536 45 H 4.433272 8.677897 12.667412 7.033633 7.911679 46 H 4.909590 7.482774 10.182090 4.047902 6.143926 47 H 6.775667 10.845189 14.532701 8.509030 9.614234 48 H 7.118504 9.937691 12.445348 6.287090 8.240286 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613481 10.715990 12.702525 0.000000 10 C 3.235606 2.974556 4.501468 10.398349 0.000000 11 C 2.497197 4.452132 5.944541 10.053742 1.562114 12 C 3.587512 2.428937 3.609079 10.452381 1.547258 13 C 4.676024 3.424884 4.416611 11.840959 1.535096 14 C 3.026140 5.383526 7.029942 10.099632 2.553896 15 C 1.299012 4.887156 6.495313 8.873471 2.558825 16 C 5.525087 4.317715 4.702754 12.939250 2.577695 17 C 5.504634 3.703812 4.731891 12.236480 2.548745 18 C 1.377602 5.989163 7.753946 6.865816 4.444512 19 C 6.855586 5.240287 5.255447 14.236024 3.867907 20 C 6.839730 4.733356 5.278894 13.589651 3.844831 21 C 6.057670 2.198939 1.324455 12.294769 3.606644 22 C 2.315159 6.471170 7.940741 7.774675 4.816508 23 C 7.399731 5.388406 5.502330 14.508869 4.333005 24 C 2.454786 6.709720 8.604533 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750745 4.127450 26 C 3.746061 7.844710 9.621594 4.833155 6.830250 27 C 2.830684 6.575666 8.653469 4.833759 5.640878 28 C 4.880602 8.714420 10.557811 3.511179 7.934386 29 C 4.216332 7.586710 9.679831 3.511461 6.932307 30 C 5.073881 8.603454 10.589290 2.591980 7.984028 31 C 6.468446 9.739175 11.730277 1.163398 9.302861 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968105 2.734435 4.159939 9.479698 2.160925 34 H 4.072486 3.303534 3.919850 11.136441 2.194391 35 H 2.799428 5.293155 7.178368 9.319628 2.833891 36 H 4.064513 5.510432 6.986867 11.066704 2.768307 37 H 3.257293 6.387229 7.988551 10.135153 3.502384 38 H 3.792711 1.917766 4.052257 9.743606 1.934183 39 H 5.279518 3.546141 4.960088 11.537749 2.710504 40 H 7.586387 6.078187 5.814096 15.073736 4.730559 41 H 7.581716 5.306690 5.862226 14.000027 4.714273 42 H 6.411221 3.228129 2.153159 12.900920 4.016816 43 H 3.359273 7.332955 8.684366 7.746580 5.836442 44 H 7.099093 2.103221 2.150437 11.910526 4.961050 45 H 4.111162 8.216856 9.829443 5.633541 7.108625 46 H 2.449313 5.886134 8.045876 5.652445 4.880015 47 H 5.847182 9.637821 11.399027 3.494313 8.904810 48 H 4.844581 7.763330 9.920014 3.495027 7.270852 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582767 7.054376 5.333768 3.585118 25 C 5.644430 3.478952 4.239370 6.575037 6.147304 26 C 6.174295 6.689322 8.338101 6.625591 4.732210 27 C 5.223746 5.875195 7.086100 5.359673 4.123699 28 C 7.366291 7.826490 9.445895 7.697765 5.979905 29 C 6.586619 7.140421 8.356268 6.634336 5.509397 30 C 7.548870 8.029290 9.459571 7.706728 6.310196 31 C 8.923277 9.353589 10.760036 9.011958 7.720579 32 H 1.094152 2.815110 2.634552 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828881 4.236820 3.133362 35 H 2.167457 4.190731 3.543053 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733133 3.787112 3.751507 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608564 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033971 42 H 5.103168 2.873593 3.943451 6.408190 5.626059 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490817 4.461996 5.036979 7.289450 6.982577 45 H 6.362570 6.836621 8.595480 6.947017 4.864008 46 H 4.570771 5.310835 6.255364 4.579401 3.716536 47 H 8.305815 8.711491 10.422787 8.680748 6.876344 48 H 7.048974 7.594043 8.615161 6.951288 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826176 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781768 4.309113 6.827454 4.543667 4.997735 22 C 6.662616 7.301205 1.373788 8.015466 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925050 7.809666 1.470285 9.275879 9.177866 25 C 4.912174 4.342339 7.250501 5.585162 5.076788 26 C 9.127208 9.158432 2.511253 10.494140 10.525081 27 C 8.140889 7.606711 2.482739 9.439719 8.975023 28 C 10.326646 10.156590 3.780623 11.685516 11.535639 29 C 9.462332 8.776030 3.762771 10.744357 10.134162 30 C 10.482936 9.991059 4.273865 11.805219 11.364129 31 C 11.829574 11.210130 5.702427 13.137335 12.573359 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893254 4.122132 4.798120 4.169417 5.116659 35 H 4.551245 3.846314 4.098240 5.569467 4.994496 36 H 3.348449 3.009596 5.347762 4.130446 3.848967 37 H 4.528412 4.636723 4.297043 5.490397 5.579893 38 H 4.023035 2.900100 4.938672 5.077837 4.220810 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714913 4.803131 7.102338 4.405326 5.371413 43 H 7.581396 8.341027 2.220566 8.923289 9.593643 44 H 5.798498 4.892567 7.953089 6.368154 5.533633 45 H 9.240667 9.541359 2.745902 10.611884 10.883777 46 H 7.390962 6.660366 2.670815 8.642590 8.014174 47 H 11.251065 11.180455 4.655795 12.619632 12.559120 48 H 9.810294 8.867520 4.630082 11.036467 10.190886 21 22 23 24 25 21 C 0.000000 22 C 6.876751 0.000000 23 C 5.077953 8.854758 0.000000 24 C 7.822913 2.538639 9.811930 0.000000 25 C 2.090977 7.663043 5.632911 7.946336 0.000000 26 C 8.830681 3.025703 11.106262 1.403773 9.025314 27 C 8.031041 3.778098 9.783524 1.403212 7.805788 28 C 9.876401 4.409680 12.213747 2.425948 9.857875 29 C 9.165516 4.960027 11.018923 2.426825 8.749773 30 C 10.033486 5.219238 12.179908 2.803774 9.736763 31 C 11.262187 6.624175 13.451611 4.232355 10.816370 32 H 4.950275 4.211314 4.844224 5.688429 6.038187 33 H 3.198283 3.824961 6.132056 4.663234 3.871270 34 H 2.646830 4.614806 5.108139 6.064810 4.137726 35 H 6.410498 4.871158 5.727887 4.901402 6.527614 36 H 6.153625 5.781468 4.316402 6.398547 6.582251 37 H 7.009699 4.633985 5.933045 5.355801 7.593167 38 H 3.677170 5.671233 5.124643 5.634714 3.139005 39 H 4.687869 7.285994 3.372942 7.434715 4.277024 40 H 5.057940 8.515106 2.162728 9.989809 6.336218 41 H 5.779425 9.439992 2.145514 9.850574 5.539743 42 H 1.081145 6.945181 5.175630 8.212564 3.150593 43 H 7.615055 1.080595 9.826144 2.948869 8.471597 44 H 3.136721 8.480728 6.223419 8.507910 1.081489 45 H 8.950258 2.727995 11.343168 2.165823 9.370991 46 H 7.463950 4.044411 8.887635 2.147325 7.138068 47 H 10.707061 5.068364 13.198939 3.408810 10.747377 48 H 9.519373 5.902179 11.178812 3.409979 8.883614 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810520 6.141231 8.078477 7.520793 8.394485 33 H 5.709297 5.018203 6.821903 6.252909 7.061932 34 H 7.066453 6.556426 8.293580 7.862268 8.651143 35 H 6.254605 4.670165 7.192370 5.859910 7.028217 36 H 7.706276 6.351260 8.763585 7.593679 8.719457 37 H 6.540780 5.517338 7.632612 6.772137 7.738331 38 H 6.935364 5.327374 7.797744 6.402637 7.570076 39 H 8.812979 7.053292 9.703392 8.130273 9.404389 40 H 11.149521 10.261385 12.389641 11.593469 12.598809 41 H 11.224035 9.516248 12.161632 10.597820 11.881621 42 H 9.153002 8.578496 10.278540 9.768693 10.564568 43 H 2.917317 4.325187 4.254352 5.325432 5.300758 44 H 9.584351 8.219497 10.304777 9.042941 10.060110 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381624 3.252015 0.000000 34 H 10.014237 2.606446 1.778893 0.000000 35 H 8.269188 3.059450 4.266032 4.749277 0.000000 36 H 9.998188 2.496876 4.716632 4.527124 1.776036 37 H 9.046028 2.473907 4.854752 4.877652 1.774137 38 H 8.739834 4.034339 2.600868 3.460905 3.492482 39 H 10.554811 4.319099 4.530185 4.581184 3.546100 40 H 13.957610 4.494127 6.149624 4.650797 6.438535 41 H 13.028004 5.806059 6.602123 6.116134 5.556531 42 H 11.839105 4.914936 3.580440 2.546762 6.846243 43 H 6.635087 5.143174 4.667336 5.397672 5.926731 44 H 11.043129 6.969129 4.766305 5.189946 7.122160 45 H 4.580847 6.844871 5.869412 7.053121 6.735419 46 H 4.596605 5.573742 4.579806 6.083491 3.784498 47 H 2.676157 8.956403 7.686224 9.113876 8.220970 48 H 2.676175 8.048884 6.773164 8.408113 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822004 0.000000 39 H 3.171048 4.711907 2.412318 0.000000 40 H 4.931730 6.133107 6.056539 4.951063 0.000000 41 H 4.521459 6.288568 4.768721 2.498597 4.300559 42 H 6.420210 7.187040 4.508467 5.357809 4.701333 43 H 6.815378 5.592310 6.667694 8.347307 9.354735 44 H 7.266270 8.338896 3.663046 4.661388 7.154457 45 H 8.031070 6.780863 7.434468 9.307934 11.178523 46 H 5.501909 4.871668 4.463046 6.051637 9.516037 47 H 9.757528 8.561693 8.811104 10.753995 13.285811 48 H 7.827153 7.163687 6.518235 8.116560 11.943045 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485519 7.610429 0.000000 44 H 5.807403 4.167790 9.291551 0.000000 45 H 11.655245 9.150388 2.249900 10.011798 0.000000 46 H 8.507496 8.072033 4.798735 7.528518 4.298429 47 H 13.207487 11.062116 4.700787 11.199864 2.451540 48 H 10.549753 10.209278 6.348169 9.061861 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365491780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3198 2885. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3009 296. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000003136 -0.000002241 2 9 0.000000300 -0.000002332 -0.000000756 3 9 -0.000000157 0.000001407 -0.000000190 4 8 -0.000000149 0.000001491 0.000000587 5 7 0.000000086 -0.000001047 0.000003019 6 7 0.000000056 -0.000000235 -0.000001259 7 7 -0.000000229 0.000000379 0.000003629 8 7 0.000000092 -0.000001215 0.000005214 9 7 -0.000000314 0.000002459 -0.000000036 10 6 -0.000000025 -0.000000025 0.000000176 11 6 0.000000093 -0.000000330 -0.000001694 12 6 0.000000132 -0.000001385 0.000001330 13 6 -0.000000058 0.000000471 -0.000000148 14 6 -0.000000015 0.000001051 -0.000002888 15 6 0.000000237 -0.000001119 -0.000001572 16 6 0.000000043 -0.000000814 -0.000000289 17 6 -0.000000229 0.000001977 0.000000368 18 6 0.000000168 -0.000001177 -0.000001515 19 6 0.000000116 -0.000000480 -0.000000475 20 6 -0.000000372 0.000002317 0.000000305 21 6 -0.000000036 -0.000001853 0.000003905 22 6 0.000000477 -0.000002846 -0.000001850 23 6 -0.000000096 0.000001127 -0.000000197 24 6 0.000000152 -0.000000453 -0.000001134 25 6 -0.000000311 0.000000330 0.000005189 26 6 0.000000271 -0.000001312 -0.000001337 27 6 -0.000000076 0.000001276 -0.000000909 28 6 0.000000025 -0.000000614 -0.000001060 29 6 -0.000000155 0.000001954 -0.000000310 30 6 -0.000000006 0.000001126 -0.000000692 31 6 -0.000000374 0.000001761 -0.000000185 32 1 0.000000277 -0.000001358 -0.000002126 33 1 0.000000129 -0.000001479 0.000001424 34 1 0.000000260 -0.000002506 0.000000885 35 1 -0.000000159 0.000002083 -0.000002437 36 1 -0.000000077 0.000001576 -0.000002912 37 1 0.000000064 0.000000733 -0.000004116 38 1 -0.000000298 0.000001570 0.000001804 39 1 -0.000000360 0.000002940 0.000000647 40 1 0.000000211 -0.000001463 -0.000000805 41 1 -0.000000456 0.000003569 0.000000530 42 1 0.000000242 -0.000003019 0.000003475 43 1 0.000000556 -0.000003827 -0.000002002 44 1 -0.000000386 0.000001174 0.000006090 45 1 0.000000419 -0.000002627 -0.000001593 46 1 -0.000000212 0.000001921 -0.000000628 47 1 0.000000196 -0.000001320 -0.000001079 48 1 -0.000000416 0.000003277 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001649 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 0.000000037 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 44 DE= -3.09D-11 DEPred=-1.11D-12 R= 2.79D+01 Trust test= 2.79D+01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00039 0.00209 0.00285 0.00353 0.00469 Eigenvalues --- 0.00542 0.00992 0.01230 0.01382 0.01503 Eigenvalues --- 0.01783 0.01801 0.01890 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02154 0.02166 0.02173 Eigenvalues --- 0.02180 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02506 0.02597 0.02957 0.03834 0.04173 Eigenvalues --- 0.04743 0.04938 0.05145 0.05558 0.05598 Eigenvalues --- 0.05675 0.05735 0.05918 0.06187 0.06659 Eigenvalues --- 0.07193 0.07978 0.08829 0.09347 0.12376 Eigenvalues --- 0.14120 0.14807 0.15400 0.15937 0.16001 Eigenvalues --- 0.16005 0.16006 0.16009 0.16022 0.16033 Eigenvalues --- 0.16044 0.16096 0.16303 0.16507 0.17298 Eigenvalues --- 0.17935 0.18641 0.19765 0.20798 0.21972 Eigenvalues --- 0.22492 0.22813 0.23062 0.23590 0.23890 Eigenvalues --- 0.24197 0.24435 0.24645 0.24954 0.25009 Eigenvalues --- 0.25180 0.25569 0.25882 0.26356 0.26654 Eigenvalues --- 0.27928 0.28925 0.29271 0.30306 0.31740 Eigenvalues --- 0.32074 0.32828 0.33508 0.34313 0.34448 Eigenvalues --- 0.34510 0.34540 0.34637 0.34857 0.35093 Eigenvalues --- 0.35404 0.35424 0.35461 0.35486 0.35527 Eigenvalues --- 0.35541 0.35614 0.35918 0.35979 0.36303 Eigenvalues --- 0.37502 0.40868 0.41343 0.41959 0.42486 Eigenvalues --- 0.42770 0.43138 0.43934 0.45532 0.45767 Eigenvalues --- 0.46601 0.46791 0.47230 0.47550 0.47615 Eigenvalues --- 0.47876 0.48383 0.49684 0.51492 0.52003 Eigenvalues --- 0.52822 0.54706 0.55309 0.56860 0.60979 Eigenvalues --- 0.62703 0.64899 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.28882188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.73256 0.26744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 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0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 -0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12294 0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 -0.00000 -0.00000 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-0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.632820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715082 2.562901 2 9 0 -3.569140 -1.141866 1.732328 3 9 0 -7.010481 -1.112011 -1.437592 4 8 0 -0.873477 0.289498 -1.258839 5 7 0 -2.130133 2.040754 0.730013 6 7 0 1.550125 -1.017936 0.230151 7 7 0 -1.822746 2.742849 -0.383072 8 7 0 -3.484022 3.761756 0.749998 9 7 0 8.660213 0.931329 -1.670403 10 6 0 -1.561188 -0.210109 -0.138952 11 6 0 -0.886816 -1.562568 0.256364 12 6 0 -1.437724 0.801621 1.025164 13 6 0 -3.038174 -0.457753 -0.476157 14 6 0 -0.805419 -2.514218 -0.940375 15 6 0 0.478302 -1.383677 0.866437 16 6 0 -3.968968 -0.907064 0.462179 17 6 0 -3.519366 -0.243100 -1.770072 18 6 0 2.652035 -0.968873 1.055484 19 6 0 -5.304217 -1.134334 0.171283 20 6 0 -4.851063 -0.457129 -2.113396 21 6 0 -3.121499 2.659984 1.389415 22 6 0 2.404125 -1.316534 2.361227 23 6 0 -5.722511 -0.899719 -1.130296 24 6 0 3.948657 -0.565588 0.491684 25 6 0 -2.664959 3.762541 -0.327595 26 6 0 5.114083 -0.524645 1.273146 27 6 0 4.033004 -0.209888 -0.863073 28 6 0 6.325898 -0.140941 0.723252 29 6 0 5.239875 0.175454 -1.424847 30 6 0 6.396317 0.212390 -0.632974 31 6 0 7.644057 0.608619 -1.204805 32 1 0 -1.527250 -2.012067 1.021194 33 1 0 -0.379667 1.026503 1.181803 34 1 0 -1.858849 0.401629 1.947319 35 1 0 -0.152159 -2.101205 -1.710364 36 1 0 -1.796926 -2.678417 -1.369966 37 1 0 -0.404174 -3.480231 -0.623009 38 1 0 -1.071863 1.244810 -1.315742 39 1 0 -2.815582 0.094646 -2.522323 40 1 0 -5.989144 -1.481680 0.935526 41 1 0 -5.210980 -0.287009 -3.121816 42 1 0 -3.534930 2.283579 2.314763 43 1 0 3.087240 -1.361475 3.197300 44 1 0 -2.679195 4.528677 -1.090781 45 1 0 5.081690 -0.795808 2.323084 46 1 0 3.134159 -0.240002 -1.468314 47 1 0 7.219921 -0.113517 1.336935 48 1 0 5.293109 0.448623 -2.473410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752974 4.678900 0.000000 4 O 4.611323 4.273463 6.297539 0.000000 5 N 5.076325 3.633793 6.201309 2.932851 0.000000 6 N 2.562360 5.336551 8.722052 3.130547 4.811419 7 N 5.931120 4.755610 6.548629 2.772546 1.351436 8 N 7.156902 5.001773 6.401177 4.786120 2.189809 9 N 9.352730 12.862107 15.805065 9.564130 11.109653 10 C 3.861743 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672974 2.969875 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139037 2.420101 2.919233 14 C 3.916028 4.082260 6.380925 2.822565 5.029198 15 C 1.749974 4.146086 7.839912 3.023842 4.306887 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259465 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260277 9.979987 4.401003 5.659764 19 C 6.536643 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661315 21 C 5.959671 3.843441 6.110981 4.205479 1.342037 22 C 1.712012 6.008820 10.154194 5.140709 5.872967 23 C 7.497743 3.590300 1.341031 4.994386 5.001231 24 C 3.979156 7.641241 11.141067 5.200815 6.618271 25 C 7.073252 5.395742 6.623965 4.017294 2.090244 26 C 4.702504 8.717235 12.437771 6.551691 7.704216 27 C 4.977126 8.086859 11.095155 4.947684 6.751857 28 C 6.077595 9.996593 13.545155 7.479636 8.732943 29 C 6.294649 9.449965 12.317831 6.116669 7.901885 30 C 6.767109 10.331457 13.496062 7.297093 8.826154 31 C 8.191692 11.722916 14.757040 8.523682 10.066247 32 H 2.767190 2.330725 6.076311 3.305022 4.107750 33 H 3.271553 3.895849 7.443263 2.596875 2.072908 34 H 3.416555 2.313805 6.347286 3.356037 2.059651 35 H 4.384783 4.944514 6.934658 2.537644 5.198428 36 H 4.784293 3.889210 5.444204 3.110246 5.176052 37 H 3.821144 4.586128 7.065076 3.851672 5.940613 38 H 5.208566 4.606880 6.390354 0.977352 2.436919 39 H 6.469779 4.494314 4.497759 2.325108 3.851605 40 H 6.938146 2.570367 2.609880 5.841435 5.228934 41 H 8.360950 5.195107 2.599123 4.755731 5.454052 42 H 5.867160 3.474777 6.139190 4.881632 2.131632 43 H 2.446142 6.819221 11.113435 6.186289 6.699527 44 H 8.006433 6.396640 7.120230 4.610802 3.131536 45 H 4.433274 8.677880 12.667409 7.033639 7.911659 46 H 4.909589 7.482760 10.182095 4.047888 6.143880 47 H 6.775667 10.845169 14.532699 8.509028 9.614195 48 H 7.118504 9.937673 12.445353 6.287073 8.240226 6 7 8 9 10 6 N 0.000000 7 N 5.088793 0.000000 8 N 6.961202 2.254297 0.000000 9 N 7.613481 10.715935 12.702445 0.000000 10 C 3.235598 2.974553 4.501470 10.398330 0.000000 11 C 2.497198 4.452130 5.944542 10.053742 1.562114 12 C 3.587489 2.428937 3.609079 10.452332 1.547258 13 C 4.676020 3.424877 4.416615 11.840948 1.535097 14 C 3.026149 5.383521 7.029945 10.099649 2.553896 15 C 1.299012 4.887158 6.495310 8.873471 2.558826 16 C 5.525082 4.317706 4.702754 12.939236 2.577695 17 C 5.504635 3.703807 4.731900 12.236477 2.548745 18 C 1.377602 5.989157 7.753926 6.865816 4.444508 19 C 6.855583 5.240276 5.255447 14.236014 3.867907 20 C 6.839732 4.733349 5.278904 13.589653 3.844831 21 C 6.057645 2.198939 1.324455 12.294693 3.606647 22 C 2.315159 6.471183 7.940741 7.774675 4.816511 23 C 7.399732 5.388396 5.502335 14.508867 4.333005 24 C 2.454786 6.709698 8.604496 5.395752 5.557199 25 C 6.397732 1.323696 1.353540 11.750678 4.127450 26 C 3.746061 7.844692 9.621556 4.833154 6.830242 27 C 2.830683 6.575628 8.653418 4.833758 5.640864 28 C 4.880601 8.714390 10.557759 3.511179 7.934375 29 C 4.216332 7.586662 9.679767 3.511460 6.932291 30 C 5.073880 8.603411 10.589226 2.591979 7.984013 31 C 6.468446 9.739125 11.730203 1.163398 9.302844 32 H 3.329306 4.966740 6.102420 10.940415 2.143396 33 H 2.968076 2.734438 4.159938 9.479640 2.160925 34 H 4.072461 3.303534 3.919850 11.136389 2.194391 35 H 2.799436 5.293149 7.178371 9.319644 2.833892 36 H 4.064520 5.510423 6.986872 11.066720 2.768305 37 H 3.257309 6.387225 7.988553 10.135186 3.502384 38 H 3.792707 1.917764 4.052259 9.743581 1.934182 39 H 5.279521 3.546138 4.960100 11.537750 2.710504 40 H 7.586383 6.078176 5.814093 15.073724 4.730560 41 H 7.581721 5.306684 5.862237 14.000034 4.714273 42 H 6.411193 3.228129 2.153158 12.900839 4.016822 43 H 3.359273 7.332974 8.684370 7.746581 5.836447 44 H 7.099079 2.103221 2.150437 11.910460 4.961049 45 H 4.111163 8.216849 9.829415 5.633540 7.108621 46 H 2.449312 5.886091 8.045825 5.652444 4.879999 47 H 5.847181 9.637795 11.398975 3.494313 8.904800 48 H 4.844581 7.763272 9.919941 3.495027 7.270833 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906141 3.070789 0.000000 15 C 1.505901 2.910649 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815514 4.490969 17 C 3.574599 3.638409 1.397082 3.634815 4.922748 18 C 3.676212 4.456647 5.914867 4.280833 2.221017 19 C 4.438925 4.407585 2.451916 4.835188 5.829489 20 C 4.749002 4.804779 2.442769 4.687732 6.175762 21 C 4.909945 2.534026 3.634224 6.128989 5.439050 22 C 3.914240 4.586006 6.197328 4.757751 2.438790 23 C 5.074065 5.089201 2.798017 5.178848 6.532323 24 C 4.942787 5.582738 7.054371 5.333778 3.585118 25 C 5.644430 3.478952 4.239368 6.575035 6.147305 26 C 6.174296 6.689294 8.338096 6.625600 4.732210 27 C 5.223746 5.875156 7.086093 5.359687 4.123699 28 C 7.366292 7.826455 9.445888 7.697777 5.979905 29 C 6.586619 7.140377 8.356259 6.634352 5.509397 30 C 7.548870 8.029248 9.459562 7.706743 6.310196 31 C 8.923277 9.353543 10.760025 9.011974 7.720579 32 H 1.094152 2.815115 2.634548 2.149640 2.107382 33 H 2.795877 1.092974 3.466916 4.149893 2.577699 34 H 2.768076 1.089821 2.828883 4.236821 3.133352 35 H 2.167457 4.190727 3.543062 1.090968 2.748133 36 H 2.172180 4.239851 2.696469 1.092976 3.443038 37 H 2.164179 4.703079 4.011844 1.093115 2.718962 38 H 3.222908 2.410417 2.733130 3.787108 3.751515 39 H 3.766642 3.870784 2.131076 3.653694 4.951646 40 H 5.147966 5.092831 3.427755 5.608578 6.468558 41 H 5.633609 5.711394 3.427791 5.397047 7.033973 42 H 5.103172 2.873593 3.943463 6.408199 5.626051 43 H 4.947997 5.465571 7.199424 5.796721 3.498568 44 H 6.490816 4.461997 5.036974 7.289446 6.982579 45 H 6.362572 6.836602 8.595477 6.947024 4.864009 46 H 4.570770 5.310794 6.255357 4.579416 3.716535 47 H 8.305816 8.711458 10.422779 8.680760 6.876344 48 H 7.048974 7.593994 8.615150 6.951306 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647821 6.826179 0.000000 19 C 1.385338 2.783675 8.006943 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781772 4.309125 6.827431 4.543672 4.997747 22 C 6.662609 7.301208 1.373788 8.015459 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925041 7.809668 1.470285 9.275872 9.177869 25 C 4.912168 4.342340 7.250491 5.585154 5.076786 26 C 9.127198 9.158433 2.511254 10.494132 10.525083 27 C 8.140879 7.606711 2.482739 9.439714 8.975026 28 C 10.326634 10.156590 3.780624 11.685507 11.535641 29 C 9.462321 8.776029 3.762771 10.744350 10.134166 30 C 10.482924 9.991058 4.273865 11.805211 11.364131 31 C 11.829561 11.210129 5.702427 13.137325 12.573361 32 H 2.737795 3.858619 4.307650 3.969666 4.826099 33 H 4.140003 4.492568 3.631626 5.471888 5.749164 34 H 2.893254 4.122134 4.798096 4.169418 5.116661 35 H 4.551259 3.846324 4.098243 5.569483 4.994510 36 H 3.348465 3.009594 5.347766 4.130464 3.848970 37 H 4.528419 4.636722 4.297054 5.490405 5.579894 38 H 4.023032 2.900098 4.938677 5.077833 4.220806 39 H 3.352756 1.084097 6.620167 3.867713 2.148223 40 H 2.152987 3.867059 8.657214 1.083441 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714924 4.803148 7.102308 4.405340 5.371432 43 H 7.581389 8.341031 2.220567 8.923280 9.593644 44 H 5.798489 4.892564 7.953083 6.368142 5.533626 45 H 9.240658 9.541361 2.745903 10.611876 10.883779 46 H 7.390954 6.660366 2.670815 8.642587 8.014179 47 H 11.251052 11.180455 4.655795 12.619622 12.559121 48 H 9.810283 8.867519 4.630082 11.036461 10.190890 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077961 8.854754 0.000000 24 C 7.822873 2.538640 9.811929 0.000000 25 C 2.090977 7.663053 5.632905 7.946310 0.000000 26 C 8.830640 3.025704 11.106259 1.403773 9.025289 27 C 8.030989 3.778098 9.783525 1.403212 7.805744 28 C 9.876349 4.409681 12.213744 2.425948 9.857837 29 C 9.165454 4.960027 11.018923 2.426825 8.749718 30 C 10.033424 5.219239 12.179906 2.803774 9.736712 31 C 11.262117 6.624176 13.451609 4.232354 10.816309 32 H 4.950280 4.211313 4.844218 5.688430 6.038187 33 H 3.198281 3.824966 6.132056 4.663198 3.871271 34 H 2.646830 4.614797 5.108141 6.064776 4.137726 35 H 6.410502 4.871155 5.727903 4.901411 6.527613 36 H 6.153633 5.781466 4.316414 6.398555 6.582246 37 H 7.009703 4.633982 5.933050 5.355821 7.593165 38 H 3.677172 5.671250 5.124639 5.634710 3.139005 39 H 4.687882 7.286002 3.372942 7.434721 4.277028 40 H 5.057942 8.515096 2.162728 9.989801 6.336208 41 H 5.779438 9.439995 2.145514 9.850581 5.539743 42 H 1.081145 6.945167 5.175648 8.212518 3.150593 43 H 7.615052 1.080595 9.826140 2.948870 8.471613 44 H 3.136721 8.480742 6.223409 8.507888 1.081489 45 H 8.950225 2.727997 11.343165 2.165823 9.370977 46 H 7.463899 4.044410 8.887637 2.147325 7.138022 47 H 10.707009 5.068365 13.198935 3.408810 10.747341 48 H 9.519305 5.902180 11.178813 3.409979 8.883548 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141232 8.078478 7.520794 8.394486 33 H 5.709265 5.018152 6.821862 6.252853 7.061881 34 H 7.066419 6.556386 8.293540 7.862223 8.651098 35 H 6.254613 4.670179 7.192381 5.859926 7.028231 36 H 7.706284 6.351272 8.763595 7.593692 8.719470 37 H 6.540799 5.517365 7.632636 6.772169 7.738361 38 H 6.935362 5.327357 7.797735 6.402615 7.570058 39 H 8.812984 7.053296 9.703396 8.130275 9.404392 40 H 11.149510 10.261378 12.389629 11.593461 12.598799 41 H 11.224041 9.516256 12.161638 10.597828 11.881628 42 H 9.152952 8.578441 10.278479 9.768628 10.564500 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584331 8.219457 10.304744 9.042888 10.060062 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381568 3.252022 0.000000 34 H 10.014188 2.606452 1.778893 0.000000 35 H 8.269203 3.059450 4.266023 4.749275 0.000000 36 H 9.998202 2.496877 4.716628 4.527129 1.776036 37 H 9.046060 2.473906 4.854750 4.877653 1.774137 38 H 8.739812 4.034339 2.600869 3.460905 3.492478 39 H 10.554813 4.319091 4.530186 4.581187 3.546105 40 H 13.957599 4.494124 6.149623 4.650797 6.438552 41 H 13.028011 5.806051 6.602124 6.116138 5.556544 42 H 11.839029 4.914944 3.580436 2.546763 6.846249 43 H 6.635088 5.143173 4.667346 5.397665 5.926726 44 H 11.043070 6.969128 4.766307 5.189946 7.122158 45 H 4.580846 6.844872 5.869392 7.053093 6.735424 46 H 4.596605 5.573742 4.579753 6.083450 3.784515 47 H 2.676157 8.956404 7.686186 9.113836 8.220979 48 H 2.676175 8.048884 6.773103 8.408065 6.060924 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990034 4.822002 0.000000 39 H 3.171035 4.711902 2.412316 0.000000 40 H 4.931751 6.133118 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420226 7.187047 4.508470 5.357825 4.701344 43 H 6.815375 5.592304 6.667714 8.347316 9.354722 44 H 7.266261 8.338893 3.663045 4.661389 7.154444 45 H 8.031076 6.780877 7.434473 9.307941 11.178511 46 H 5.501922 4.871696 4.463023 6.051640 9.516033 47 H 9.757538 8.561716 8.811097 10.754000 13.285797 48 H 7.827168 7.163721 6.518204 8.116561 11.943038 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485522 7.610416 0.000000 44 H 5.807398 4.167790 9.291572 0.000000 45 H 11.655251 9.150346 2.249902 10.011790 0.000000 46 H 8.507505 8.071982 4.798735 7.528474 4.298429 47 H 13.207493 11.062054 4.700788 11.199833 2.451540 48 H 10.549762 10.209209 6.348170 9.061796 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741154 0.0623077 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3372804607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3478 3241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000003161 -0.000002074 2 9 0.000000321 -0.000002337 -0.000000721 3 9 -0.000000166 0.000001413 -0.000000210 4 8 -0.000000218 0.000001512 0.000000635 5 7 -0.000000068 -0.000000976 0.000002961 6 7 0.000000084 -0.000000271 -0.000001407 7 7 -0.000000212 0.000000382 0.000003892 8 7 -0.000000096 -0.000001135 0.000005281 9 7 -0.000000342 0.000002419 -0.000000010 10 6 -0.000000029 0.000000084 0.000000076 11 6 0.000000130 -0.000000415 -0.000001723 12 6 0.000000109 -0.000001339 0.000001294 13 6 -0.000000034 0.000000396 0.000000066 14 6 -0.000000031 0.000001114 -0.000002831 15 6 0.000000149 -0.000001001 -0.000001685 16 6 0.000000154 -0.000000754 -0.000000521 17 6 -0.000000231 0.000002000 0.000000379 18 6 0.000000254 -0.000001189 -0.000001414 19 6 0.000000031 -0.000000495 -0.000000531 20 6 -0.000000276 0.000002348 0.000000266 21 6 0.000000163 -0.000001977 0.000003839 22 6 0.000000398 -0.000002779 -0.000001874 23 6 -0.000000134 0.000001046 -0.000000055 24 6 0.000000074 -0.000000442 -0.000001199 25 6 -0.000000195 0.000000286 0.000005029 26 6 0.000000166 -0.000001349 -0.000001306 27 6 -0.000000151 0.000001198 -0.000000644 28 6 0.000000119 -0.000000603 -0.000001022 29 6 -0.000000262 0.000001986 -0.000000482 30 6 -0.000000147 0.000001026 -0.000000507 31 6 -0.000000021 0.000001901 -0.000000382 32 1 0.000000247 -0.000001370 -0.000002116 33 1 0.000000133 -0.000001518 0.000001436 34 1 0.000000269 -0.000002511 0.000000883 35 1 -0.000000161 0.000002071 -0.000002443 36 1 -0.000000082 0.000001567 -0.000002923 37 1 0.000000084 0.000000703 -0.000004113 38 1 -0.000000264 0.000001525 0.000001793 39 1 -0.000000392 0.000002958 0.000000651 40 1 0.000000221 -0.000001467 -0.000000819 41 1 -0.000000453 0.000003568 0.000000547 42 1 0.000000226 -0.000003050 0.000003448 43 1 0.000000539 -0.000003810 -0.000002043 44 1 -0.000000388 0.000001213 0.000006093 45 1 0.000000351 -0.000002649 -0.000001616 46 1 -0.000000223 0.000001934 -0.000000663 47 1 0.000000212 -0.000001321 -0.000001115 48 1 -0.000000379 0.000003270 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001649 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 0.000000030 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 45 DE= -9.55D-12 DEPred=-7.63D-12 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00237 0.00311 0.00325 0.00471 Eigenvalues --- 0.00540 0.00982 0.01193 0.01387 0.01506 Eigenvalues --- 0.01788 0.01806 0.01899 0.02058 0.02063 Eigenvalues --- 0.02126 0.02132 0.02156 0.02165 0.02173 Eigenvalues --- 0.02177 0.02187 0.02203 0.02210 0.02230 Eigenvalues --- 0.02237 0.02261 0.02267 0.02280 0.02459 Eigenvalues --- 0.02507 0.02597 0.02953 0.03840 0.04203 Eigenvalues --- 0.04738 0.04932 0.05159 0.05564 0.05594 Eigenvalues --- 0.05678 0.05748 0.05913 0.06178 0.06679 Eigenvalues --- 0.07197 0.07928 0.08832 0.09329 0.12415 Eigenvalues --- 0.13945 0.14765 0.15312 0.15911 0.16001 Eigenvalues --- 0.16004 0.16006 0.16009 0.16023 0.16035 Eigenvalues --- 0.16043 0.16097 0.16281 0.16513 0.17285 Eigenvalues --- 0.18059 0.18633 0.19617 0.20521 0.21947 Eigenvalues --- 0.22464 0.22743 0.23129 0.23670 0.23836 Eigenvalues --- 0.24186 0.24451 0.24665 0.24954 0.25007 Eigenvalues --- 0.25177 0.25588 0.25886 0.26324 0.26677 Eigenvalues --- 0.27930 0.28951 0.29349 0.30794 0.31698 Eigenvalues --- 0.32316 0.32574 0.33423 0.34319 0.34449 Eigenvalues --- 0.34515 0.34543 0.34644 0.34853 0.35076 Eigenvalues --- 0.35404 0.35422 0.35453 0.35485 0.35522 Eigenvalues --- 0.35547 0.35618 0.35910 0.36015 0.36264 Eigenvalues --- 0.37560 0.41151 0.41294 0.41836 0.42383 Eigenvalues --- 0.42763 0.43138 0.43850 0.45546 0.45786 Eigenvalues --- 0.46587 0.46874 0.47193 0.47537 0.47617 Eigenvalues --- 0.47820 0.48372 0.49883 0.51600 0.51942 Eigenvalues --- 0.52842 0.54826 0.55386 0.56978 0.61006 Eigenvalues --- 0.62620 0.64836 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.55490934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86116738D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 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0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 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0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-9.466724D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715026 2.562907 2 9 0 -3.569148 -1.141902 1.732309 3 9 0 -7.010464 -1.112033 -1.437637 4 8 0 -0.873477 0.289538 -1.258814 5 7 0 -2.130169 2.040754 0.730051 6 7 0 1.550134 -1.017924 0.230145 7 7 0 -1.822772 2.742873 -0.383015 8 7 0 -3.484082 3.761737 0.750043 9 7 0 8.660247 0.931223 -1.670439 10 6 0 -1.561193 -0.210091 -0.138940 11 6 0 -0.886809 -1.562549 0.256364 12 6 0 -1.437750 0.801624 1.025191 13 6 0 -3.038173 -0.457746 -0.476160 14 6 0 -0.805404 -2.514187 -0.940384 15 6 0 0.478308 -1.383650 0.866437 16 6 0 -3.968969 -0.907083 0.462161 17 6 0 -3.519358 -0.243076 -1.770075 18 6 0 2.652042 -0.968848 1.055480 19 6 0 -5.304213 -1.134365 0.171250 20 6 0 -4.851050 -0.457114 -2.113413 21 6 0 -3.121555 2.659958 1.389447 22 6 0 2.404128 -1.316483 2.361229 23 6 0 -5.722500 -0.899732 -1.130327 24 6 0 3.948668 -0.565584 0.491674 25 6 0 -2.665000 3.762551 -0.327535 26 6 0 5.114081 -0.524576 1.273153 27 6 0 4.033034 -0.209975 -0.863105 28 6 0 6.325901 -0.140899 0.723253 29 6 0 5.239911 0.175340 -1.424886 30 6 0 6.396340 0.212339 -0.632996 31 6 0 7.644086 0.608539 -1.204834 32 1 0 -1.527238 -2.012059 1.021191 33 1 0 -0.379697 1.026516 1.181844 34 1 0 -1.858878 0.401615 1.947337 35 1 0 -0.152148 -2.101163 -1.710369 36 1 0 -1.796910 -2.678391 -1.369975 37 1 0 -0.404152 -3.480199 -0.623027 38 1 0 -1.071869 1.244850 -1.315703 39 1 0 -2.815571 0.094692 -2.522314 40 1 0 -5.989142 -1.481732 0.935483 41 1 0 -5.210961 -0.286980 -3.121833 42 1 0 -3.534998 2.283531 2.314781 43 1 0 3.087243 -1.361413 3.197304 44 1 0 -2.679233 4.528701 -1.090707 45 1 0 5.081670 -0.795662 2.323111 46 1 0 3.134200 -0.240138 -1.468359 47 1 0 7.219914 -0.113423 1.336949 48 1 0 5.293160 0.448437 -2.473466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076293 3.633797 6.201308 2.932851 0.000000 6 N 2.562360 5.336564 8.722052 3.130550 4.811449 7 N 5.931083 4.755618 6.548640 2.772550 1.351436 8 N 7.156872 5.001776 6.401168 4.786118 2.189809 9 N 9.352730 12.862141 15.805072 9.564156 11.109748 10 C 3.861728 2.898574 5.674036 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672945 2.969877 6.386138 2.407762 1.449825 13 C 5.017732 2.372201 4.139037 2.420102 2.919232 14 C 3.916041 4.082246 6.380914 2.822571 5.029199 15 C 1.749974 4.146092 7.839914 3.023834 4.306890 16 C 5.229522 1.352136 3.591926 3.738414 3.484637 17 C 6.259460 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260292 9.979988 4.400997 5.659784 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843441 6.110969 4.205477 1.342037 22 C 1.712012 6.008831 10.154198 5.140691 5.872957 23 C 7.497747 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641262 11.141070 5.200819 6.618314 25 C 7.073216 5.395749 6.623969 4.017295 2.090244 26 C 4.702502 8.717246 12.437769 6.551678 7.704222 27 C 4.977127 8.086893 11.095164 4.947722 6.751963 28 C 6.077594 9.996610 13.545154 7.479633 8.732971 29 C 6.294650 9.450002 12.317841 6.116709 7.902000 30 C 6.767109 10.331486 13.496067 7.297112 8.826231 31 C 8.191692 11.722947 14.757047 8.523705 10.066335 32 H 2.767194 2.330721 6.076319 3.305023 4.107746 33 H 3.271513 3.895851 7.443262 2.596876 2.072908 34 H 3.416534 2.313808 6.347284 3.356037 2.059651 35 H 4.384794 4.944502 6.934642 2.537650 5.198432 36 H 4.784305 3.889189 5.444190 3.110256 5.176051 37 H 3.821169 4.586114 7.065067 3.851677 5.940613 38 H 5.208535 4.606883 6.390359 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325108 3.851599 40 H 6.938155 2.570367 2.609880 5.841436 5.228937 41 H 8.360949 5.195107 2.599123 4.755732 5.454048 42 H 5.867139 3.474771 6.139167 4.881627 2.131632 43 H 2.446142 6.819233 11.113441 6.186269 6.699512 44 H 8.006394 6.396648 7.120239 4.610804 3.131535 45 H 4.433270 8.677880 12.667401 7.033607 7.911620 46 H 4.909592 7.482803 10.182110 4.047955 6.144026 47 H 6.775665 10.845181 14.532695 8.509015 9.614201 48 H 7.118505 9.937718 12.445368 6.287133 8.240377 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613482 10.716027 12.702570 0.000000 10 C 3.235610 2.974557 4.501467 10.398361 0.000000 11 C 2.497197 4.452133 5.944540 10.053743 1.562114 12 C 3.587520 2.428936 3.609078 10.452405 1.547258 13 C 4.676027 3.424884 4.416610 11.840970 1.535097 14 C 3.026136 5.383528 7.029941 10.099623 2.553897 15 C 1.299012 4.887156 6.495313 8.873472 2.558826 16 C 5.525090 4.317715 4.702752 12.939261 2.577695 17 C 5.504636 3.703813 4.731888 12.236490 2.548745 18 C 1.377602 5.989165 7.753950 6.865816 4.444513 19 C 6.855589 5.240287 5.255444 14.236033 3.867907 20 C 6.839732 4.733356 5.278891 13.589660 3.844831 21 C 6.057679 2.198940 1.324454 12.294808 3.606643 22 C 2.315159 6.471161 7.940734 7.774674 4.816505 23 C 7.399733 5.388406 5.502326 14.508878 4.333005 24 C 2.454786 6.709731 8.604547 5.395752 5.557213 25 C 6.397758 1.323696 1.353540 11.750789 4.127450 26 C 3.746062 7.844682 9.621565 4.833155 6.830240 27 C 2.830685 6.575733 8.653541 4.833758 5.640903 28 C 4.880603 8.714404 10.557796 3.511179 7.934382 29 C 4.216333 7.586779 9.679908 3.511460 6.932332 30 C 5.073882 8.603481 10.589323 2.591979 7.984038 31 C 6.468447 9.739208 11.730317 1.163398 9.302873 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968116 2.734434 4.159939 9.479725 2.160925 34 H 4.072493 3.303533 3.919849 11.136462 2.194391 35 H 2.799422 5.293159 7.178370 9.319618 2.833893 36 H 4.064510 5.510432 6.986864 11.066695 2.768306 37 H 3.257289 6.387231 7.988550 10.135139 3.502384 38 H 3.792716 1.917768 4.052258 9.743628 1.934183 39 H 5.279519 3.546141 4.960086 11.537759 2.710504 40 H 7.586389 6.078187 5.814093 15.073745 4.730560 41 H 7.581718 5.306690 5.862222 14.000036 4.714273 42 H 6.411230 3.228129 2.153158 12.900958 4.016815 43 H 3.359273 7.332946 8.684357 7.746578 5.836439 44 H 7.099102 2.103220 2.150437 11.910573 4.961050 45 H 4.111162 8.216792 9.829371 5.633541 7.108602 46 H 2.449313 5.886246 8.045991 5.652444 4.880059 47 H 5.847183 9.637784 11.398985 3.494314 8.904798 48 H 4.844582 7.763434 9.920128 3.495027 7.270889 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815502 4.490972 17 C 3.574602 3.638407 1.397082 3.634815 4.922747 18 C 3.676212 4.456668 5.914871 4.280827 2.221017 19 C 4.438924 4.407585 2.451916 4.835175 5.829492 20 C 4.749004 4.804777 2.442769 4.687728 6.175762 21 C 4.909942 2.534026 3.634215 6.128984 5.439055 22 C 3.914240 4.586000 6.197326 4.757756 2.438790 23 C 5.074066 5.089200 2.798017 5.178839 6.532325 24 C 4.942788 5.582777 7.054380 5.333765 3.585119 25 C 5.644430 3.478951 4.239369 6.575038 6.147304 26 C 6.174296 6.689303 8.338094 6.625602 4.732210 27 C 5.223747 5.875243 7.086120 5.359651 4.123701 28 C 7.366292 7.826480 9.445892 7.697772 5.979906 29 C 6.586620 7.140467 8.356289 6.634315 5.509399 30 C 7.548871 8.029309 9.459580 7.706721 6.310197 31 C 8.923279 9.353611 10.760046 9.011950 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149898 2.577704 34 H 2.768076 1.089821 2.828882 4.236819 3.133362 35 H 2.167458 4.190732 3.543054 1.090968 2.748132 36 H 2.172180 4.239850 2.696462 1.092975 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718962 38 H 3.222907 2.410416 2.733133 3.787113 3.751506 39 H 3.766646 3.870780 2.131076 3.653700 4.951643 40 H 5.147965 5.092832 3.427755 5.608563 6.468563 41 H 5.633612 5.711392 3.427792 5.397046 7.033972 42 H 5.103167 2.873593 3.943448 6.408188 5.626059 43 H 4.947997 5.465562 7.199422 5.796727 3.498568 44 H 6.490817 4.461996 5.036979 7.289451 6.982577 45 H 6.362571 6.836575 8.595462 6.947041 4.864008 46 H 4.570772 5.310912 6.255398 4.579360 3.716538 47 H 8.305817 8.711466 10.422777 8.680763 6.876344 48 H 7.048976 7.594109 8.615191 6.951257 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425637 0.000000 21 C 3.781766 4.309110 6.827459 4.543664 4.997732 22 C 6.662615 7.301203 1.373788 8.015466 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809669 1.470285 9.275882 9.177869 25 C 4.912173 4.342338 7.250504 5.585160 5.076785 26 C 9.127202 9.158425 2.511253 10.494135 10.525076 27 C 8.140906 7.606729 2.482740 9.439734 8.975038 28 C 10.326644 10.156587 3.780624 11.685514 11.535636 29 C 9.462350 8.776049 3.762771 10.744372 10.134178 30 C 10.482944 9.991067 4.273865 11.805226 11.364136 31 C 11.829584 11.210140 5.702427 13.137343 12.573367 32 H 2.737798 3.858628 4.307650 3.969671 4.826108 33 H 4.140003 4.492567 3.631651 5.471888 5.749163 34 H 2.893254 4.122132 4.798123 4.169418 5.116659 35 H 4.551246 3.846317 4.098236 5.569467 4.994499 36 H 3.348447 3.009596 5.347761 4.130444 3.848966 37 H 4.528409 4.636723 4.297044 5.490393 5.579893 38 H 4.023035 2.900100 4.938672 5.077837 4.220810 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714909 4.803128 7.102343 4.405321 5.371409 43 H 7.581395 8.341026 2.220567 8.923289 9.593642 44 H 5.798497 4.892566 7.953091 6.368152 5.533631 45 H 9.240651 9.541342 2.745901 10.611871 10.883763 46 H 7.390991 6.660396 2.670816 8.642614 8.014199 47 H 11.251056 11.180446 4.655795 12.619625 12.559112 48 H 9.810321 8.867549 4.630082 11.036490 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077949 8.854757 0.000000 24 C 7.822926 2.538639 9.811933 0.000000 25 C 2.090977 7.663035 5.632909 7.946349 0.000000 26 C 8.830656 3.025702 11.106257 1.403773 9.025285 27 C 8.031106 3.778099 9.783538 1.403212 7.805861 28 C 9.876388 4.409679 12.213744 2.425948 9.857859 29 C 9.165584 4.960027 11.018938 2.426825 8.749851 30 C 10.033516 5.219238 12.179915 2.803774 9.736796 31 C 11.262223 6.624174 13.451619 4.232354 10.816409 32 H 4.950273 4.211314 4.844226 5.688429 6.038186 33 H 3.198284 3.824954 6.132056 4.663246 3.871269 34 H 2.646830 4.614801 5.108140 6.064818 4.137725 35 H 6.410500 4.871159 5.727888 4.901397 6.527618 36 H 6.153622 5.781470 4.316401 6.398544 6.582249 37 H 7.009698 4.633993 5.933043 5.355799 7.593167 38 H 3.677170 5.671227 5.124643 5.634720 3.139007 39 H 4.687866 7.285991 3.372942 7.434717 4.277022 40 H 5.057937 8.515107 2.162728 9.989813 6.336216 41 H 5.779421 9.439991 2.145514 9.850577 5.539740 42 H 1.081145 6.945176 5.175625 8.212577 3.150593 43 H 7.615048 1.080595 9.826144 2.948869 8.471588 44 H 3.136721 8.480719 6.223417 8.507922 1.081489 45 H 8.950193 2.727992 11.343155 2.165823 9.370920 46 H 7.464053 4.044413 8.887658 2.147325 7.138188 47 H 10.707025 5.068362 13.198932 3.408811 10.747335 48 H 9.519473 5.902180 11.178835 3.409979 8.883732 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709275 5.018259 6.821892 6.252962 7.061955 34 H 7.066436 6.556467 8.293571 7.862309 8.651160 35 H 6.254614 4.670139 7.192376 5.859887 7.028209 36 H 7.706286 6.351240 8.763591 7.593659 8.719450 37 H 6.540802 5.517303 7.632628 6.772104 7.738322 38 H 6.935345 5.327419 7.797733 6.402682 7.570093 39 H 8.812970 7.053311 9.703387 8.130292 9.404396 40 H 11.149517 10.261399 12.389640 11.593484 12.598817 41 H 11.224030 9.516262 12.161629 10.597835 11.881628 42 H 9.152978 8.578557 10.278528 9.768757 10.564596 43 H 2.917314 4.325188 4.254349 5.325432 5.300756 44 H 9.584320 8.219573 10.304759 9.043023 10.060144 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381649 3.252014 0.000000 34 H 10.014257 2.606444 1.778893 0.000000 35 H 8.269179 3.059450 4.266034 4.749278 0.000000 36 H 9.998180 2.496877 4.716631 4.527122 1.776036 37 H 9.046017 2.473906 4.854754 4.877651 1.774137 38 H 8.739854 4.034339 2.600867 3.460905 3.492485 39 H 10.554820 4.319100 4.530184 4.581184 3.546104 40 H 13.957619 4.494128 6.149624 4.650798 6.438535 41 H 13.028012 5.806062 6.602122 6.116135 5.556535 42 H 11.839139 4.914933 3.580441 2.546763 6.846243 43 H 6.635085 5.143174 4.667329 5.397666 5.926731 44 H 11.043171 6.969128 4.766304 5.189946 7.122165 45 H 4.580846 6.844873 5.869358 7.053077 6.735440 46 H 4.596604 5.573739 4.579897 6.083557 3.784451 47 H 2.676157 8.956405 7.686196 9.113853 8.220983 48 H 2.676175 8.048882 6.773239 8.408171 6.060871 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822006 0.000000 39 H 3.171048 4.711909 2.412317 0.000000 40 H 4.931728 6.133103 6.056539 4.951063 0.000000 41 H 4.521460 6.288569 4.768721 2.498598 4.300559 42 H 6.420206 7.187037 4.508467 5.357806 4.701329 43 H 6.815381 5.592317 6.667687 8.347304 9.354736 44 H 7.266268 8.338897 3.663048 4.661386 7.154456 45 H 8.031091 6.780908 7.434427 9.307916 11.178511 46 H 5.501873 4.871603 4.463128 6.051670 9.516060 47 H 9.757542 8.561721 8.811080 10.753985 13.285805 48 H 7.827122 7.163635 6.518304 8.116591 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.485518 7.610423 0.000000 44 H 5.807401 4.167790 9.291541 0.000000 45 H 11.655232 9.150326 2.249895 10.011724 0.000000 46 H 8.507520 8.072128 4.798737 7.528642 4.298429 47 H 13.207480 11.062083 4.700784 11.199819 2.451540 48 H 10.549777 10.209371 6.348170 9.061988 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360885569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000002 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3166 2925. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000381 -0.000003024 -0.000002066 2 9 0.000000310 -0.000002331 -0.000000767 3 9 -0.000000197 0.000001408 -0.000000214 4 8 -0.000000254 0.000001571 0.000000665 5 7 0.000000446 -0.000000939 0.000002555 6 7 -0.000000023 -0.000000252 -0.000001108 7 7 -0.000000720 0.000000519 0.000003774 8 7 -0.000000054 -0.000000978 0.000004876 9 7 -0.000000410 0.000002446 0.000000039 10 6 0.000000062 -0.000000119 0.000000097 11 6 0.000000186 -0.000000290 -0.000001752 12 6 0.000000120 -0.000001483 0.000001341 13 6 0.000000145 0.000000520 0.000000026 14 6 -0.000000045 0.000001170 -0.000002745 15 6 0.000000315 -0.000001151 -0.000001839 16 6 0.000000222 -0.000000822 -0.000000102 17 6 -0.000000369 0.000001995 0.000000172 18 6 0.000000403 -0.000000995 -0.000001586 19 6 -0.000000241 -0.000000486 -0.000000745 20 6 -0.000000351 0.000002314 0.000000328 21 6 -0.000000060 -0.000001921 0.000004145 22 6 0.000000435 -0.000002958 -0.000002062 23 6 0.000000084 0.000001123 -0.000000091 24 6 0.000000024 -0.000000497 -0.000001091 25 6 0.000000123 0.000000131 0.000005186 26 6 -0.000000021 -0.000001360 -0.000001477 27 6 -0.000000106 0.000001173 -0.000000512 28 6 0.000000039 -0.000000638 -0.000001046 29 6 -0.000000294 0.000001998 -0.000000483 30 6 -0.000000171 0.000001034 -0.000000439 31 6 0.000000129 0.000001905 -0.000000479 32 1 0.000000191 -0.000001417 -0.000002099 33 1 0.000000120 -0.000001476 0.000001426 34 1 0.000000208 -0.000002572 0.000001006 35 1 -0.000000156 0.000002071 -0.000002462 36 1 -0.000000133 0.000001543 -0.000002951 37 1 0.000000102 0.000000709 -0.000004131 38 1 -0.000000273 0.000001532 0.000001796 39 1 -0.000000393 0.000002931 0.000000617 40 1 0.000000258 -0.000001454 -0.000000771 41 1 -0.000000391 0.000003559 0.000000606 42 1 0.000000165 -0.000003128 0.000003663 43 1 0.000000546 -0.000003843 -0.000001946 44 1 -0.000000433 0.000001188 0.000006133 45 1 0.000000446 -0.000002661 -0.000001593 46 1 -0.000000227 0.000001972 -0.000000663 47 1 0.000000237 -0.000001338 -0.000001101 48 1 -0.000000375 0.000003321 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006133 RMS 0.000001654 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 0.000000086 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 46 DE= 3.14D-11 DEPred=-9.47D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00221 0.00306 0.00374 0.00460 Eigenvalues --- 0.00538 0.00986 0.01222 0.01398 0.01504 Eigenvalues --- 0.01777 0.01803 0.01894 0.02056 0.02062 Eigenvalues --- 0.02127 0.02133 0.02154 0.02163 0.02173 Eigenvalues --- 0.02182 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02282 0.02460 Eigenvalues --- 0.02505 0.02594 0.02969 0.03836 0.04166 Eigenvalues --- 0.04730 0.04935 0.05175 0.05565 0.05599 Eigenvalues --- 0.05676 0.05782 0.05930 0.06191 0.06700 Eigenvalues --- 0.07269 0.08010 0.08825 0.09337 0.12356 Eigenvalues --- 0.14254 0.14623 0.15070 0.15924 0.15999 Eigenvalues --- 0.16004 0.16006 0.16010 0.16022 0.16039 Eigenvalues --- 0.16065 0.16099 0.16266 0.16482 0.17332 Eigenvalues --- 0.17950 0.18589 0.19496 0.21103 0.21983 Eigenvalues --- 0.22491 0.22751 0.23155 0.23620 0.24023 Eigenvalues --- 0.24213 0.24430 0.24658 0.24958 0.25008 Eigenvalues --- 0.25182 0.25589 0.25888 0.26409 0.26685 Eigenvalues --- 0.27951 0.28881 0.29329 0.30403 0.31839 Eigenvalues --- 0.32193 0.32846 0.33809 0.34289 0.34450 Eigenvalues --- 0.34507 0.34541 0.34637 0.34868 0.35125 Eigenvalues --- 0.35404 0.35417 0.35451 0.35477 0.35524 Eigenvalues --- 0.35558 0.35616 0.35929 0.36003 0.36494 Eigenvalues --- 0.37646 0.41166 0.41350 0.41925 0.42417 Eigenvalues --- 0.42730 0.43183 0.44066 0.45371 0.45578 Eigenvalues --- 0.46615 0.46841 0.47205 0.47534 0.47624 Eigenvalues --- 0.47814 0.48460 0.49820 0.51493 0.52279 Eigenvalues --- 0.52908 0.55165 0.55825 0.57160 0.61032 Eigenvalues --- 0.62512 0.65102 1.26134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-9.96664321D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13599 0.86401 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 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0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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 0.000038 0.000004 NO Predicted change in Energy=-3.579322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715040 2.562912 2 9 0 -3.569147 -1.141884 1.732318 3 9 0 -7.010467 -1.112033 -1.437624 4 8 0 -0.873475 0.289522 -1.258822 5 7 0 -2.130158 2.040757 0.730031 6 7 0 1.550131 -1.017926 0.230152 7 7 0 -1.822764 2.742864 -0.383044 8 7 0 -3.484065 3.761745 0.750011 9 7 0 8.660233 0.931263 -1.670430 10 6 0 -1.561190 -0.210097 -0.138942 11 6 0 -0.886811 -1.562554 0.256371 12 6 0 -1.437742 0.801628 1.025180 13 6 0 -3.038172 -0.457749 -0.476158 14 6 0 -0.805409 -2.514200 -0.940370 15 6 0 0.478306 -1.383656 0.866443 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519358 -0.243090 -1.770074 18 6 0 2.652041 -0.968856 1.055486 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851051 -0.457128 -2.113409 21 6 0 -3.121539 2.659971 1.389425 22 6 0 2.404128 -1.316498 2.361233 23 6 0 -5.722501 -0.899733 -1.130317 24 6 0 3.948665 -0.565586 0.491680 25 6 0 -2.664988 3.762546 -0.327571 26 6 0 5.114091 -0.524639 1.273142 27 6 0 4.033015 -0.209906 -0.863082 28 6 0 6.325908 -0.140952 0.723242 29 6 0 5.239888 0.175420 -1.424862 30 6 0 6.396331 0.212359 -0.632989 31 6 0 7.644074 0.608570 -1.204827 32 1 0 -1.527242 -2.012057 1.021200 33 1 0 -0.379688 1.026517 1.181828 34 1 0 -1.858870 0.401627 1.947330 35 1 0 -0.152155 -2.101181 -1.710360 36 1 0 -1.796916 -2.678408 -1.369959 37 1 0 -0.404155 -3.480210 -0.623008 38 1 0 -1.071867 1.244833 -1.315719 39 1 0 -2.815571 0.094668 -2.522318 40 1 0 -5.989143 -1.481711 0.935499 41 1 0 -5.210963 -0.287002 -3.121830 42 1 0 -3.534978 2.283555 2.314765 43 1 0 3.087244 -1.361429 3.197307 44 1 0 -2.679223 4.528688 -1.090750 45 1 0 5.081695 -0.795786 2.323084 46 1 0 3.134170 -0.240023 -1.468323 47 1 0 7.219932 -0.113525 1.336924 48 1 0 5.293124 0.448572 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076308 3.633796 6.201309 2.932850 0.000000 6 N 2.562360 5.336560 8.722051 3.130548 4.811439 7 N 5.931100 4.755615 6.548635 2.772548 1.351436 8 N 7.156887 5.001773 6.401169 4.786118 2.189809 9 N 9.352730 12.862129 15.805065 9.564143 11.109713 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672959 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139038 2.420101 2.919232 14 C 3.916036 4.082250 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229524 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260289 9.979988 4.400999 5.659781 19 C 6.536649 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136292 4.661313 21 C 5.959659 3.843439 6.110972 4.205476 1.342037 22 C 1.712012 6.008830 10.154198 5.140698 5.872967 23 C 7.497747 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641256 11.141067 5.200817 6.618302 25 C 7.073233 5.395746 6.623966 4.017293 2.090244 26 C 4.702503 8.717250 12.437773 6.551690 7.704244 27 C 4.977126 8.086875 11.095153 4.947694 6.751903 28 C 6.077595 9.996610 13.545156 7.479639 8.732981 29 C 6.294649 9.449983 12.317829 6.116682 7.901938 30 C 6.767109 10.331476 13.496062 7.297102 8.826204 31 C 8.191692 11.722936 14.757040 8.523693 10.066302 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944504 6.934641 2.537647 5.198429 36 H 4.784299 3.889194 5.444192 3.110257 5.176053 37 H 3.821158 4.586121 7.065070 3.851675 5.940613 38 H 5.208548 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494315 4.497759 2.325109 3.851601 40 H 6.938154 2.570367 2.609881 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867152 3.474772 6.139174 4.881628 2.131632 43 H 2.446142 6.819233 11.113440 6.186277 6.699523 44 H 8.006412 6.396645 7.120234 4.610803 3.131536 45 H 4.433272 8.677894 12.667411 7.033633 7.911676 46 H 4.909589 7.482774 10.182092 4.047904 6.143929 47 H 6.775667 10.845187 14.532701 8.509029 9.614231 48 H 7.118504 9.937691 12.445350 6.287091 8.240287 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613481 10.715992 12.702524 0.000000 10 C 3.235605 2.974556 4.501467 10.398348 0.000000 11 C 2.497197 4.452132 5.944540 10.053742 1.562114 12 C 3.587510 2.428937 3.609079 10.452378 1.547258 13 C 4.676024 3.424881 4.416609 11.840959 1.535096 14 C 3.026141 5.383525 7.029941 10.099633 2.553896 15 C 1.299012 4.887157 6.495313 8.873471 2.558826 16 C 5.525086 4.317711 4.702750 12.939250 2.577695 17 C 5.504634 3.703809 4.731890 12.236481 2.548745 18 C 1.377602 5.989166 7.753947 6.865816 4.444513 19 C 6.855586 5.240283 5.255443 14.236024 3.867907 20 C 6.839730 4.733353 5.278893 13.589652 3.844831 21 C 6.057668 2.198939 1.324455 12.294767 3.606644 22 C 2.315159 6.471175 7.940744 7.774675 4.816509 23 C 7.399732 5.388402 5.502327 14.508870 4.333005 24 C 2.454786 6.709722 8.604533 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750747 4.127450 26 C 3.746061 7.844711 9.621592 4.833155 6.830249 27 C 2.830683 6.575670 8.653471 4.833759 5.640878 28 C 4.880601 8.714421 10.557809 3.511179 7.934385 29 C 4.216332 7.586713 9.679833 3.511461 6.932307 30 C 5.073881 8.603456 10.589289 2.591980 7.984027 31 C 6.468446 9.739177 11.730276 1.163398 9.302861 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968103 2.734436 4.159939 9.479695 2.160925 34 H 4.072483 3.303534 3.919849 11.136437 2.194391 35 H 2.799430 5.293154 7.178367 9.319629 2.833891 36 H 4.064514 5.510431 6.986867 11.066705 2.768308 37 H 3.257293 6.387228 7.988550 10.135153 3.502384 38 H 3.792713 1.917766 4.052257 9.743608 1.934183 39 H 5.279519 3.546139 4.960089 11.537751 2.710504 40 H 7.586386 6.078182 5.814091 15.073736 4.730559 41 H 7.581716 5.306686 5.862225 14.000028 4.714273 42 H 6.411218 3.228129 2.153159 12.900916 4.016816 43 H 3.359273 7.332961 8.684369 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910531 4.961050 45 H 4.111162 8.216856 9.829440 5.633541 7.108624 46 H 2.449312 5.886139 8.045880 5.652445 4.880016 47 H 5.847181 9.637822 11.399023 3.494314 8.904809 48 H 4.844581 7.763334 9.920017 3.495027 7.270853 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128985 5.439055 22 C 3.914240 4.586007 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532323 24 C 4.942787 5.582765 7.054376 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689319 8.338100 6.625592 4.732210 27 C 5.223745 5.875195 7.086100 5.359672 4.123699 28 C 7.366291 7.826486 9.445894 7.697766 5.979905 29 C 6.586619 7.140419 8.356269 6.634336 5.509397 30 C 7.548870 8.029287 9.459571 7.706728 6.310196 31 C 8.923277 9.353587 10.760036 9.011959 7.720579 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543053 1.090968 2.748134 36 H 2.172180 4.239852 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147964 5.092831 3.427755 5.608566 6.468561 41 H 5.633609 5.711392 3.427791 5.397043 7.033971 42 H 5.103168 2.873593 3.943452 6.408190 5.626057 43 H 4.947997 5.465569 7.199424 5.796724 3.498568 44 H 6.490817 4.461997 5.036976 7.289449 6.982579 45 H 6.362570 6.836618 8.595479 6.947019 4.864008 46 H 4.570771 5.310835 6.255366 4.579399 3.716536 47 H 8.305815 8.711487 10.422785 8.680750 6.876344 48 H 7.048974 7.594042 8.615161 6.951287 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543665 4.997736 22 C 6.662615 7.301205 1.373788 8.015466 8.567296 23 C 2.368743 2.386275 8.655372 1.387126 1.386288 24 C 7.925049 7.809667 1.470285 9.275878 9.177867 25 C 4.912170 4.342337 7.250504 5.585157 5.076784 26 C 9.127207 9.158432 2.511253 10.494139 10.525081 27 C 8.140889 7.606712 2.482739 9.439719 8.975024 28 C 10.326645 10.156590 3.780623 11.685515 11.535639 29 C 9.462332 8.776031 3.762771 10.744357 10.134164 30 C 10.482935 9.991060 4.273865 11.805219 11.364130 31 C 11.829574 11.210131 5.702428 13.137335 12.573360 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893254 4.122133 4.798117 4.169418 5.116660 35 H 4.551246 3.846313 4.098241 5.569468 4.994496 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297043 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714913 4.803134 7.102335 4.405327 5.371416 43 H 7.581395 8.341028 2.220567 8.923288 9.593643 44 H 5.798493 4.892564 7.953093 6.368147 5.533627 45 H 9.240665 9.541359 2.745902 10.611883 10.883777 46 H 7.390963 6.660367 2.670815 8.642591 8.014176 47 H 11.251063 11.180455 4.655795 12.619631 12.559120 48 H 9.810294 8.867522 4.630082 11.036467 10.190888 21 22 23 24 25 21 C 0.000000 22 C 6.876752 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822911 2.538640 9.811930 0.000000 25 C 2.090977 7.663048 5.632906 7.946339 0.000000 26 C 8.830678 3.025703 11.106261 1.403773 9.025315 27 C 8.031041 3.778098 9.783525 1.403212 7.805792 28 C 9.876398 4.409681 12.213746 2.425948 9.857876 29 C 9.165516 4.960027 11.018924 2.426825 8.749777 30 C 10.033484 5.219238 12.179908 2.803774 9.736766 31 C 11.262185 6.624175 13.451612 4.232355 10.816372 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824964 6.132056 4.663232 3.871271 34 H 2.646830 4.614805 5.108140 6.064807 4.137726 35 H 6.410498 4.871158 5.727887 4.901403 6.527614 36 H 6.153626 5.781467 4.316403 6.398547 6.582249 37 H 7.009700 4.633983 5.933046 5.355801 7.593166 38 H 3.677170 5.671238 5.124640 5.634717 3.139005 39 H 4.687871 7.285995 3.372942 7.434716 4.277023 40 H 5.057938 8.515105 2.162728 9.989809 6.336212 41 H 5.779426 9.439992 2.145514 9.850575 5.539739 42 H 1.081145 6.945180 5.175632 8.212560 3.150593 43 H 7.615056 1.080595 9.826144 2.948870 8.471603 44 H 3.136721 8.480734 6.223412 8.507914 1.081489 45 H 8.950253 2.727995 11.343167 2.165823 9.370991 46 H 7.463952 4.044411 8.887637 2.147325 7.138074 47 H 10.707056 5.068364 13.198939 3.408810 10.747377 48 H 9.519374 5.902179 11.178814 3.409979 8.883619 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810520 6.141231 8.078476 7.520793 8.394485 33 H 5.709293 5.018201 6.821899 6.252906 7.061929 34 H 7.066448 6.556424 8.293575 7.862266 8.651139 35 H 6.254607 4.670165 7.192372 5.859910 7.028218 36 H 7.706277 6.351261 8.763586 7.593679 8.719458 37 H 6.540782 5.517337 7.632614 6.772136 7.738332 38 H 6.935366 5.327378 7.797746 6.402641 7.570079 39 H 8.812979 7.053294 9.703393 8.130275 9.404390 40 H 11.149520 10.261385 12.389640 11.593469 12.598809 41 H 11.224036 9.516249 12.161632 10.597822 11.881622 42 H 9.152996 8.578495 10.278534 9.768691 10.564564 43 H 2.917317 4.325188 4.254352 5.325432 5.300758 44 H 9.584354 8.219503 10.304780 9.042947 10.060115 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381620 3.252017 0.000000 34 H 10.014233 2.606447 1.778893 0.000000 35 H 8.269190 3.059450 4.266031 4.749277 0.000000 36 H 9.998189 2.496876 4.716632 4.527125 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739837 4.034339 2.600869 3.460905 3.492481 39 H 10.554812 4.319098 4.530185 4.581185 3.546099 40 H 13.957610 4.494126 6.149624 4.650798 6.438536 41 H 13.028005 5.806058 6.602122 6.116136 5.556531 42 H 11.839101 4.914936 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667340 5.397671 5.926731 44 H 11.043133 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844871 5.869408 7.053115 6.735422 46 H 4.596605 5.573741 4.579806 6.083490 3.784497 47 H 2.676157 8.956403 7.686220 9.113870 8.220972 48 H 2.676175 8.048883 6.773162 8.408111 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822004 0.000000 39 H 3.171047 4.711906 2.412316 0.000000 40 H 4.931732 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420212 7.187040 4.508467 5.357812 4.701333 43 H 6.815377 5.592308 6.667699 8.347309 9.354734 44 H 7.266268 8.338895 3.663046 4.661386 7.154450 45 H 8.031071 6.780866 7.434469 9.307934 11.178521 46 H 5.501909 4.871665 4.463051 6.051640 9.516038 47 H 9.757530 8.561695 8.811105 10.753996 13.285810 48 H 7.827152 7.163685 6.518238 8.116562 11.943045 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485519 7.610428 0.000000 44 H 5.807397 4.167791 9.291559 0.000000 45 H 11.655245 9.150381 2.249901 10.011800 0.000000 46 H 8.507498 8.072034 4.798735 7.528525 4.298429 47 H 13.207488 11.062109 4.700787 11.199866 2.451540 48 H 10.549755 10.209278 6.348169 9.061869 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365976227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2413 905. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000003141 -0.000002165 2 9 0.000000305 -0.000002334 -0.000000753 3 9 -0.000000156 0.000001396 -0.000000198 4 8 -0.000000164 0.000001462 0.000000570 5 7 -0.000000088 -0.000001061 0.000003132 6 7 0.000000144 -0.000000205 -0.000001365 7 7 -0.000000038 0.000000272 0.000003642 8 7 -0.000000022 -0.000001226 0.000005378 9 7 -0.000000347 0.000002438 -0.000000025 10 6 -0.000000041 0.000000068 0.000000129 11 6 0.000000035 -0.000000356 -0.000001672 12 6 0.000000127 -0.000001325 0.000001325 13 6 -0.000000122 0.000000423 -0.000000100 14 6 -0.000000011 0.000001047 -0.000002913 15 6 0.000000248 -0.000001123 -0.000001560 16 6 0.000000012 -0.000000800 -0.000000413 17 6 -0.000000198 0.000001971 0.000000410 18 6 0.000000071 -0.000001247 -0.000001502 19 6 0.000000223 -0.000000490 -0.000000383 20 6 -0.000000339 0.000002336 0.000000280 21 6 0.000000068 -0.000001857 0.000003791 22 6 0.000000448 -0.000002814 -0.000001824 23 6 -0.000000153 0.000001123 -0.000000207 24 6 0.000000162 -0.000000425 -0.000001157 25 6 -0.000000361 0.000000359 0.000005180 26 6 0.000000253 -0.000001330 -0.000001275 27 6 -0.000000115 0.000001264 -0.000000889 28 6 0.000000057 -0.000000665 -0.000000797 29 6 -0.000000346 0.000001939 -0.000000478 30 6 -0.000000170 0.000001068 -0.000000644 31 6 -0.000000040 0.000001875 -0.000000329 32 1 0.000000276 -0.000001341 -0.000002140 33 1 0.000000121 -0.000001483 0.000001435 34 1 0.000000280 -0.000002501 0.000000873 35 1 -0.000000153 0.000002082 -0.000002444 36 1 -0.000000058 0.000001589 -0.000002894 37 1 0.000000058 0.000000743 -0.000004102 38 1 -0.000000259 0.000001560 0.000001807 39 1 -0.000000375 0.000002942 0.000000661 40 1 0.000000195 -0.000001472 -0.000000818 41 1 -0.000000472 0.000003574 0.000000520 42 1 0.000000263 -0.000003004 0.000003385 43 1 0.000000532 -0.000003808 -0.000002028 44 1 -0.000000368 0.000001185 0.000006071 45 1 0.000000423 -0.000002604 -0.000001635 46 1 -0.000000176 0.000001923 -0.000000623 47 1 0.000000232 -0.000001303 -0.000001092 48 1 -0.000000384 0.000003276 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001649 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 0.000000036 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 47 DE= -2.64D-11 DEPred=-3.58D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00205 0.00317 0.00346 0.00482 Eigenvalues --- 0.00545 0.00991 0.01220 0.01384 0.01503 Eigenvalues --- 0.01795 0.01802 0.01896 0.02058 0.02063 Eigenvalues --- 0.02126 0.02132 0.02155 0.02167 0.02174 Eigenvalues --- 0.02179 0.02187 0.02203 0.02209 0.02230 Eigenvalues --- 0.02237 0.02261 0.02268 0.02278 0.02454 Eigenvalues --- 0.02506 0.02605 0.02952 0.03840 0.04268 Eigenvalues --- 0.04752 0.04928 0.05143 0.05568 0.05596 Eigenvalues --- 0.05677 0.05779 0.05913 0.06201 0.06707 Eigenvalues --- 0.07210 0.07880 0.08841 0.09333 0.12424 Eigenvalues --- 0.13650 0.14789 0.15501 0.15929 0.16001 Eigenvalues --- 0.16004 0.16007 0.16009 0.16021 0.16036 Eigenvalues --- 0.16052 0.16096 0.16323 0.16547 0.17310 Eigenvalues --- 0.18039 0.18673 0.19970 0.20498 0.21955 Eigenvalues --- 0.22473 0.22791 0.23101 0.23651 0.23867 Eigenvalues --- 0.24251 0.24433 0.24666 0.24953 0.25005 Eigenvalues --- 0.25182 0.25581 0.25896 0.26357 0.26719 Eigenvalues --- 0.27955 0.29030 0.29357 0.30305 0.31615 Eigenvalues --- 0.32357 0.32897 0.33230 0.34267 0.34446 Eigenvalues --- 0.34508 0.34534 0.34655 0.34843 0.35083 Eigenvalues --- 0.35405 0.35419 0.35453 0.35486 0.35517 Eigenvalues --- 0.35534 0.35609 0.35920 0.36004 0.36213 Eigenvalues --- 0.37637 0.41125 0.41295 0.41962 0.42514 Eigenvalues --- 0.42801 0.43149 0.43847 0.45554 0.45684 Eigenvalues --- 0.46564 0.46804 0.47224 0.47545 0.47635 Eigenvalues --- 0.47912 0.48466 0.49655 0.51543 0.51893 Eigenvalues --- 0.52899 0.54679 0.55312 0.56956 0.61015 Eigenvalues --- 0.62467 0.64778 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.95059787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67261 0.32739 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 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0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 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2.14406 -0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 0.00000 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-3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 0.00000 -0.00000 -0.00000 -0.00000 3.13916 D87 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11635 -0.00000 -0.00002 -0.00001 -0.00002 -3.11637 D90 0.02561 -0.00000 -0.00002 -0.00000 -0.00002 0.02559 D91 0.02449 -0.00000 -0.00002 -0.00000 -0.00002 0.02447 D92 -3.11673 -0.00000 -0.00002 -0.00000 -0.00002 -3.11676 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14074 0.00000 -0.00000 0.00000 -0.00000 -3.14074 D102 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13937 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D105 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.824714D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715058 2.562904 2 9 0 -3.569144 -1.141881 1.732320 3 9 0 -7.010473 -1.112021 -1.437611 4 8 0 -0.873477 0.289516 -1.258828 5 7 0 -2.130149 2.040755 0.730029 6 7 0 1.550129 -1.017930 0.230149 7 7 0 -1.822758 2.742859 -0.383049 8 7 0 -3.484050 3.761746 0.750015 9 7 0 8.660229 0.931283 -1.670418 10 6 0 -1.561190 -0.210101 -0.138947 11 6 0 -0.886813 -1.562559 0.256364 12 6 0 -1.437735 0.801623 1.025176 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805413 -2.514204 -0.940379 15 6 0 0.478305 -1.383665 0.866437 16 6 0 -3.968969 -0.907071 0.462172 17 6 0 -3.519362 -0.243090 -1.770073 18 6 0 2.652039 -0.968863 1.055483 19 6 0 -5.304215 -1.134347 0.171269 20 6 0 -4.851057 -0.457123 -2.113403 21 6 0 -3.121525 2.659972 1.389428 22 6 0 2.404126 -1.316513 2.361228 23 6 0 -5.722506 -0.899724 -1.130309 24 6 0 3.948662 -0.565587 0.491680 25 6 0 -2.664979 3.762544 -0.327572 26 6 0 5.114083 -0.524618 1.273149 27 6 0 4.033017 -0.209923 -0.863086 28 6 0 6.325900 -0.140926 0.723252 29 6 0 5.239891 0.175407 -1.424863 30 6 0 6.396327 0.212368 -0.632983 31 6 0 7.644071 0.608585 -1.204818 32 1 0 -1.527244 -2.012063 1.021193 33 1 0 -0.379680 1.026510 1.181820 34 1 0 -1.858861 0.401624 1.947327 35 1 0 -0.152156 -2.101185 -1.710367 36 1 0 -1.796919 -2.678408 -1.369968 37 1 0 -0.404162 -3.480216 -0.623017 38 1 0 -1.071866 1.244828 -1.315725 39 1 0 -2.815577 0.094665 -2.522319 40 1 0 -5.989143 -1.481701 0.935508 41 1 0 -5.210971 -0.286997 -3.121823 42 1 0 -3.534960 2.283558 2.314770 43 1 0 3.087241 -1.361450 3.197302 44 1 0 -2.679215 4.528686 -1.090752 45 1 0 5.081683 -0.795750 2.323095 46 1 0 3.134176 -0.240056 -1.468332 47 1 0 7.219919 -0.113481 1.336940 48 1 0 5.293130 0.448547 -2.473433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076312 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811432 7 N 5.931105 4.755612 6.548632 2.772547 1.351436 8 N 7.156890 5.001772 6.401170 4.786118 2.189809 9 N 9.352730 12.862122 15.805068 9.564142 11.109695 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672962 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380920 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023839 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979987 4.401001 5.659773 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136292 4.661313 21 C 5.959661 3.843439 6.110974 4.205477 1.342037 22 C 1.712012 6.008825 10.154195 5.140702 5.872964 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641250 11.141068 5.200817 6.618290 25 C 7.073238 5.395744 6.623964 4.017293 2.090244 26 C 4.702503 8.717240 12.437770 6.551686 7.704220 27 C 4.977126 8.086873 11.095158 4.947700 6.751902 28 C 6.077595 9.996600 13.545154 7.479635 8.732957 29 C 6.294649 9.449981 12.317834 6.116686 7.901934 30 C 6.767109 10.331470 13.496064 7.297101 8.826188 31 C 8.191693 11.722930 14.757043 8.523692 10.066285 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271537 3.895850 7.443262 2.596875 2.072908 34 H 3.416546 2.313807 6.347286 3.356037 2.059651 35 H 4.384789 4.944509 6.934649 2.537645 5.198428 36 H 4.784298 3.889201 5.444198 3.110252 5.176053 37 H 3.821155 4.586124 7.065073 3.851674 5.940613 38 H 5.208553 4.606881 6.390356 0.977352 2.436918 39 H 6.469775 4.494315 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867151 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819226 11.113437 6.186281 6.699522 44 H 8.006418 6.396642 7.120230 4.610802 3.131536 45 H 4.433273 8.677881 12.667406 7.033626 7.911645 46 H 4.909590 7.482777 10.182101 4.047916 6.143940 47 H 6.775667 10.845174 14.532697 8.509023 9.614200 48 H 7.118504 9.937691 12.445359 6.287098 8.240289 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961216 2.254297 0.000000 9 N 7.613482 10.715976 12.702501 0.000000 10 C 3.235603 2.974555 4.501468 10.398344 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587503 2.428937 3.609079 10.452364 1.547258 13 C 4.676023 3.424879 4.416610 11.840958 1.535096 14 C 3.026144 5.383523 7.029942 10.099639 2.553896 15 C 1.299012 4.887158 6.495311 8.873472 2.558826 16 C 5.525085 4.317709 4.702750 12.939247 2.577695 17 C 5.504635 3.703808 4.731892 12.236483 2.548745 18 C 1.377602 5.989162 7.753938 6.865817 4.444511 19 C 6.855586 5.240280 5.255442 14.236022 3.867907 20 C 6.839732 4.733350 5.278895 13.589656 3.844831 21 C 6.057660 2.198939 1.324455 12.294744 3.606645 22 C 2.315159 6.471176 7.940740 7.774676 4.816509 23 C 7.399732 5.388399 5.502328 14.508872 4.333005 24 C 2.454786 6.709714 8.604520 5.395753 5.557205 25 C 6.397744 1.323696 1.353540 11.750728 4.127449 26 C 3.746061 7.844690 9.621563 4.833155 6.830242 27 C 2.830683 6.575672 8.653471 4.833759 5.640880 28 C 4.880602 8.714399 10.557779 3.511179 7.934378 29 C 4.216332 7.586712 9.679828 3.511461 6.932308 30 C 5.073881 8.603443 10.589270 2.591980 7.984024 31 C 6.468447 9.739162 11.730255 1.163398 9.302857 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968093 2.734437 4.159939 9.479677 2.160925 34 H 4.072475 3.303534 3.919849 11.136421 2.194391 35 H 2.799432 5.293152 7.178368 9.319635 2.833891 36 H 4.064516 5.510428 6.986868 11.066711 2.768307 37 H 3.257299 6.387227 7.988551 10.135164 3.502384 38 H 3.792712 1.917765 4.052258 9.743602 1.934183 39 H 5.279521 3.546138 4.960092 11.537755 2.710504 40 H 7.586385 6.078179 5.814090 15.073733 4.730559 41 H 7.581719 5.306685 5.862227 14.000035 4.714273 42 H 6.411209 3.228129 2.153158 12.900892 4.016818 43 H 3.359273 7.332964 8.684367 7.746581 5.836444 44 H 7.099090 2.103221 2.150437 11.910512 4.961049 45 H 4.111163 8.216829 9.829401 5.633541 7.108614 46 H 2.449312 5.886155 8.045894 5.652445 4.880023 47 H 5.847182 9.637793 11.398984 3.494314 8.904800 48 H 4.844581 7.763340 9.920020 3.495028 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456656 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439052 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582755 7.054375 5.333772 3.585118 25 C 5.644429 3.478952 4.239367 6.575035 6.147305 26 C 6.174296 6.689299 8.338095 6.625601 4.732210 27 C 5.223746 5.875192 7.086103 5.359672 4.123699 28 C 7.366292 7.826467 9.445890 7.697775 5.979906 29 C 6.586619 7.140414 8.356271 6.634337 5.509397 30 C 7.548870 8.029274 9.459570 7.706734 6.310196 31 C 8.923278 9.353573 10.760035 9.011964 7.720580 32 H 1.094152 2.815113 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828883 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748134 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787110 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626055 43 H 4.947997 5.465568 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036974 7.289447 6.982579 45 H 6.362571 6.836593 8.595471 6.947031 4.864009 46 H 4.570771 5.310842 6.255374 4.579393 3.716536 47 H 8.305816 8.711463 10.422778 8.680761 6.876344 48 H 7.048974 7.594042 8.615167 6.951285 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309117 6.827444 4.543666 4.997738 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925046 7.809668 1.470285 9.275876 9.177869 25 C 4.912168 4.342337 7.250498 5.585155 5.076783 26 C 9.127200 9.158430 2.511253 10.494134 10.525080 27 C 8.140890 7.606718 2.482739 9.439722 8.975031 28 C 10.326638 10.156589 3.780624 11.685510 11.535639 29 C 9.462333 8.776037 3.762771 10.744359 10.134170 30 C 10.482932 9.991062 4.273865 11.805217 11.364133 31 C 11.829571 11.210134 5.702428 13.137333 12.573364 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631637 5.471888 5.749163 34 H 2.893255 4.122133 4.798107 4.169419 5.116660 35 H 4.551252 3.846318 4.098242 5.569474 4.994502 36 H 3.348457 3.009596 5.347764 4.130455 3.848969 37 H 4.528416 4.636723 4.297048 5.490402 5.579894 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714915 4.803138 7.102323 4.405330 5.371421 43 H 7.581391 8.341029 2.220567 8.923284 9.593643 44 H 5.798491 4.892563 7.953089 6.368144 5.533625 45 H 9.240656 9.541354 2.745902 10.611874 10.883773 46 H 7.390969 6.660378 2.670815 8.642598 8.014187 47 H 11.251054 11.180452 4.655795 12.619623 12.559118 48 H 9.810298 8.867531 4.630082 11.036472 10.190898 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822897 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632904 7.946328 0.000000 26 C 8.830649 3.025703 11.106258 1.403773 9.025291 27 C 8.031038 3.778098 9.783530 1.403212 7.805794 28 C 9.876368 4.409680 12.213744 2.425948 9.857850 29 C 9.165509 4.960027 11.018929 2.426825 8.749775 30 C 10.033465 5.219239 12.179910 2.803774 9.736750 31 C 11.262164 6.624176 13.451614 4.232355 10.816354 32 H 4.950276 4.211313 4.844221 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663218 3.871271 34 H 2.646830 4.614799 5.108141 6.064794 4.137726 35 H 6.410499 4.871158 5.727894 4.901407 6.527613 36 H 6.153628 5.781467 4.316408 6.398551 6.582247 37 H 7.009700 4.633985 5.933048 5.355809 7.593165 38 H 3.677171 5.671241 5.124640 5.634715 3.139005 39 H 4.687874 7.285997 3.372942 7.434719 4.277024 40 H 5.057938 8.515100 2.162728 9.989806 6.336210 41 H 5.779429 9.439993 2.145514 9.850579 5.539739 42 H 1.081145 6.945172 5.175636 8.212544 3.150593 43 H 7.615052 1.080595 9.826141 2.948870 8.471605 44 H 3.136721 8.480735 6.223409 8.507905 1.081489 45 H 8.950216 2.727995 11.343161 2.165823 9.370958 46 H 7.463963 4.044411 8.887645 2.147325 7.138091 47 H 10.707019 5.068364 13.198934 3.408810 10.747343 48 H 9.519375 5.902180 11.178822 3.409979 8.883625 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709270 5.018197 6.821876 6.252899 7.061913 34 H 7.066427 6.556419 8.293554 7.862259 8.651125 35 H 6.254615 4.670164 7.192380 5.859911 7.028223 36 H 7.706285 6.351260 8.763594 7.593679 8.719462 37 H 6.540797 5.517337 7.632629 6.772139 7.738342 38 H 6.935357 5.327383 7.797736 6.402643 7.570074 39 H 8.812979 7.053302 9.703393 8.130282 9.404394 40 H 11.149513 10.261386 12.389633 11.593470 12.598806 41 H 11.224036 9.516258 12.161634 10.597830 11.881628 42 H 9.152965 8.578490 10.278503 9.768683 10.564542 43 H 2.917317 4.325188 4.254352 5.325433 5.300759 44 H 9.584331 8.219507 10.304755 9.042947 10.060100 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381603 3.252019 0.000000 34 H 10.014218 2.606449 1.778893 0.000000 35 H 8.269195 3.059450 4.266028 4.749276 0.000000 36 H 9.998194 2.496876 4.716630 4.527127 1.776036 37 H 9.046039 2.473907 4.854752 4.877653 1.774137 38 H 8.739832 4.034339 2.600868 3.460905 3.492480 39 H 10.554816 4.319095 4.530185 4.581186 3.546101 40 H 13.957607 4.494126 6.149624 4.650798 6.438543 41 H 13.028011 5.806055 6.602123 6.116137 5.556536 42 H 11.839078 4.914939 3.580439 2.546762 6.846245 43 H 6.635088 5.143173 4.667340 5.397666 5.926730 44 H 11.043116 6.969128 4.766307 5.189946 7.122158 45 H 4.580847 6.844873 5.869380 7.053088 6.735433 46 H 4.596605 5.573740 4.579812 6.083494 3.784490 47 H 2.676157 8.956404 7.686192 9.113844 8.220982 48 H 2.676175 8.048883 6.773159 8.408109 6.060903 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412316 0.000000 40 H 4.931741 6.133113 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498597 4.300559 42 H 6.420217 7.187042 4.508468 5.357816 4.701335 43 H 6.815377 5.592308 6.667704 8.347311 9.354727 44 H 7.266265 8.338894 3.663046 4.661386 7.154447 45 H 8.031082 6.780887 7.434456 9.307931 11.178511 46 H 5.501903 4.871655 4.463066 6.051652 9.516043 47 H 9.757540 8.561714 8.811092 10.753994 13.285801 48 H 7.827150 7.163683 6.518246 8.116573 11.943049 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610420 0.000000 44 H 5.807396 4.167790 9.291562 0.000000 45 H 11.655243 9.150341 2.249900 10.011768 0.000000 46 H 8.507510 8.072042 4.798736 7.528544 4.298429 47 H 13.207487 11.062069 4.700787 11.199833 2.451540 48 H 10.549767 10.209277 6.348170 9.061877 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368347540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2631. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2631. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003155 -0.000002134 2 9 0.000000311 -0.000002327 -0.000000772 3 9 -0.000000144 0.000001412 -0.000000191 4 8 -0.000000178 0.000001462 0.000000610 5 7 0.000000049 -0.000001082 0.000002853 6 7 0.000000087 -0.000000246 -0.000001399 7 7 -0.000000198 0.000000385 0.000003822 8 7 -0.000000061 -0.000001078 0.000005224 9 7 -0.000000267 0.000002453 -0.000000058 10 6 -0.000000002 0.000000120 0.000000080 11 6 0.000000134 -0.000000428 -0.000001660 12 6 0.000000121 -0.000001314 0.000001325 13 6 -0.000000064 0.000000407 -0.000000023 14 6 -0.000000022 0.000001074 -0.000002884 15 6 0.000000139 -0.000001035 -0.000001616 16 6 0.000000107 -0.000000796 -0.000000385 17 6 -0.000000260 0.000001988 0.000000347 18 6 0.000000194 -0.000001205 -0.000001455 19 6 0.000000115 -0.000000490 -0.000000449 20 6 -0.000000288 0.000002338 0.000000291 21 6 0.000000066 -0.000001845 0.000003869 22 6 0.000000441 -0.000002791 -0.000001842 23 6 -0.000000171 0.000001085 -0.000000193 24 6 0.000000115 -0.000000440 -0.000001162 25 6 -0.000000260 0.000000204 0.000005192 26 6 0.000000246 -0.000001337 -0.000001298 27 6 -0.000000113 0.000001240 -0.000000775 28 6 0.000000131 -0.000000595 -0.000001070 29 6 -0.000000151 0.000001997 -0.000000408 30 6 -0.000000076 0.000001070 -0.000000607 31 6 -0.000000358 0.000001786 -0.000000191 32 1 0.000000258 -0.000001350 -0.000002134 33 1 0.000000128 -0.000001509 0.000001443 34 1 0.000000266 -0.000002509 0.000000870 35 1 -0.000000157 0.000002077 -0.000002443 36 1 -0.000000073 0.000001580 -0.000002911 37 1 0.000000067 0.000000722 -0.000004105 38 1 -0.000000279 0.000001550 0.000001811 39 1 -0.000000376 0.000002949 0.000000669 40 1 0.000000199 -0.000001470 -0.000000814 41 1 -0.000000463 0.000003566 0.000000542 42 1 0.000000218 -0.000003057 0.000003478 43 1 0.000000550 -0.000003813 -0.000002036 44 1 -0.000000379 0.000001181 0.000006098 45 1 0.000000368 -0.000002651 -0.000001623 46 1 -0.000000222 0.000001936 -0.000000654 47 1 0.000000192 -0.000001330 -0.000001117 48 1 -0.000000400 0.000003273 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000018 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 48 DE= 5.00D-12 DEPred=-5.82D-12 R=-8.59D-01 Trust test=-8.59D-01 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00195 0.00325 0.00382 0.00425 Eigenvalues --- 0.00536 0.00983 0.01175 0.01399 0.01508 Eigenvalues --- 0.01787 0.01803 0.01899 0.02056 0.02062 Eigenvalues --- 0.02127 0.02132 0.02156 0.02165 0.02174 Eigenvalues --- 0.02179 0.02187 0.02203 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02458 Eigenvalues --- 0.02506 0.02602 0.02971 0.03848 0.04156 Eigenvalues --- 0.04734 0.04934 0.05163 0.05558 0.05599 Eigenvalues --- 0.05679 0.05799 0.05916 0.06168 0.06706 Eigenvalues --- 0.07260 0.07931 0.08857 0.09316 0.12360 Eigenvalues --- 0.14069 0.14679 0.15249 0.15915 0.16001 Eigenvalues --- 0.16004 0.16007 0.16010 0.16024 0.16037 Eigenvalues --- 0.16064 0.16100 0.16275 0.16495 0.17317 Eigenvalues --- 0.18083 0.18575 0.19512 0.20881 0.21953 Eigenvalues --- 0.22475 0.22736 0.23212 0.23749 0.23909 Eigenvalues --- 0.24188 0.24445 0.24666 0.24962 0.25010 Eigenvalues --- 0.25181 0.25617 0.25901 0.26419 0.26808 Eigenvalues --- 0.27971 0.29016 0.29369 0.30719 0.31773 Eigenvalues --- 0.32193 0.32880 0.33475 0.34290 0.34449 Eigenvalues --- 0.34515 0.34543 0.34655 0.34854 0.35084 Eigenvalues --- 0.35405 0.35425 0.35454 0.35484 0.35525 Eigenvalues --- 0.35553 0.35621 0.35917 0.36014 0.36254 Eigenvalues --- 0.37783 0.41214 0.41297 0.41871 0.42395 Eigenvalues --- 0.42773 0.43166 0.43947 0.45502 0.45787 Eigenvalues --- 0.46635 0.46953 0.47180 0.47528 0.47641 Eigenvalues --- 0.47791 0.48392 0.49932 0.51671 0.52091 Eigenvalues --- 0.52946 0.55093 0.55580 0.57183 0.61067 Eigenvalues --- 0.62414 0.64933 1.26056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.91688740D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79804 0.20196 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 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 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.510095D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715042 2.562909 2 9 0 -3.569146 -1.141887 1.732317 3 9 0 -7.010468 -1.112030 -1.437623 4 8 0 -0.873476 0.289523 -1.258822 5 7 0 -2.130158 2.040756 0.730034 6 7 0 1.550131 -1.017927 0.230150 7 7 0 -1.822764 2.742864 -0.383040 8 7 0 -3.484064 3.761744 0.750018 9 7 0 8.660234 0.931261 -1.670428 10 6 0 -1.561191 -0.210097 -0.138943 11 6 0 -0.886811 -1.562554 0.256368 12 6 0 -1.437742 0.801626 1.025181 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805409 -2.514199 -0.940375 15 6 0 0.478306 -1.383657 0.866440 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519359 -0.243087 -1.770074 18 6 0 2.652040 -0.968856 1.055484 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851053 -0.457124 -2.113408 21 6 0 -3.121538 2.659969 1.389430 22 6 0 2.404128 -1.316500 2.361231 23 6 0 -5.722502 -0.899730 -1.130317 24 6 0 3.948665 -0.565586 0.491679 25 6 0 -2.664988 3.762547 -0.327565 26 6 0 5.114087 -0.524622 1.273146 27 6 0 4.033019 -0.209924 -0.863087 28 6 0 6.325905 -0.140935 0.723247 29 6 0 5.239893 0.175401 -1.424867 30 6 0 6.396332 0.212358 -0.632989 31 6 0 7.644075 0.608568 -1.204826 32 1 0 -1.527242 -2.012059 1.021196 33 1 0 -0.379688 1.026515 1.181829 34 1 0 -1.858870 0.401624 1.947330 35 1 0 -0.152153 -2.101179 -1.710364 36 1 0 -1.796916 -2.678404 -1.369965 37 1 0 -0.404157 -3.480210 -0.623014 38 1 0 -1.071867 1.244835 -1.315718 39 1 0 -2.815573 0.094672 -2.522318 40 1 0 -5.989143 -1.481713 0.935498 41 1 0 -5.210965 -0.286997 -3.121828 42 1 0 -3.534977 2.283552 2.314770 43 1 0 3.087243 -1.361432 3.197305 44 1 0 -2.679222 4.528690 -1.090743 45 1 0 5.081687 -0.795753 2.323092 46 1 0 3.134177 -0.240053 -1.468332 47 1 0 7.219925 -0.113494 1.336933 48 1 0 5.293133 0.448540 -2.473437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076306 3.633796 6.201309 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130549 4.811439 7 N 5.931098 4.755615 6.548635 2.772548 1.351436 8 N 7.156885 5.001774 6.401170 4.786118 2.189809 9 N 9.352730 12.862129 15.805067 9.564145 11.109714 10 C 3.861734 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672957 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023837 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.400999 5.659779 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843440 6.110973 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140698 5.872964 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641255 11.141068 5.200817 6.618301 25 C 7.073231 5.395747 6.623966 4.017294 2.090244 26 C 4.702503 8.717247 12.437771 6.551687 7.704233 27 C 4.977126 8.086878 11.095156 4.947701 6.751914 28 C 6.077595 9.996607 13.545155 7.479637 8.732973 29 C 6.294649 9.449986 12.317833 6.116688 7.901949 30 C 6.767109 10.331476 13.496063 7.297104 8.826205 31 C 8.191692 11.722936 14.757042 8.523695 10.066304 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271529 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944505 6.934644 2.537647 5.198429 36 H 4.784300 3.889195 5.444193 3.110255 5.176052 37 H 3.821159 4.586120 7.065070 3.851675 5.940613 38 H 5.208547 4.606882 6.390357 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867149 3.474773 6.139175 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186277 6.699521 44 H 8.006410 6.396645 7.120234 4.610803 3.131536 45 H 4.433272 8.677888 12.667408 7.033626 7.911657 46 H 4.909590 7.482780 10.182098 4.047916 6.143950 47 H 6.775667 10.845182 14.532699 8.509025 9.614217 48 H 7.118504 9.937696 12.445356 6.287101 8.240304 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.715994 12.702526 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452132 5.944541 10.053742 1.562114 12 C 3.587510 2.428937 3.609079 10.452379 1.547258 13 C 4.676024 3.424881 4.416610 11.840961 1.535096 14 C 3.026141 5.383525 7.029941 10.099632 2.553896 15 C 1.299012 4.887157 6.495313 8.873471 2.558826 16 C 5.525087 4.317711 4.702751 12.939251 2.577695 17 C 5.504635 3.703809 4.731890 12.236483 2.548745 18 C 1.377602 5.989165 7.753945 6.865817 4.444512 19 C 6.855587 5.240283 5.255444 14.236025 3.867907 20 C 6.839731 4.733352 5.278893 13.589655 3.844831 21 C 6.057668 2.198939 1.324455 12.294768 3.606645 22 C 2.315159 6.471173 7.940741 7.774675 4.816508 23 C 7.399732 5.388402 5.502328 14.508872 4.333005 24 C 2.454786 6.709722 8.604532 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750749 4.127450 26 C 3.746061 7.844700 9.621579 4.833155 6.830245 27 C 2.830684 6.575682 8.653484 4.833759 5.640883 28 C 4.880602 8.714412 10.557798 3.511179 7.934383 29 C 4.216332 7.586725 9.679845 3.511461 6.932312 30 C 5.073881 8.603457 10.589290 2.591980 7.984028 31 C 6.468447 9.739179 11.730278 1.163398 9.302862 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968103 2.734436 4.159939 9.479696 2.160925 34 H 4.072483 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293154 7.178368 9.319628 2.833892 36 H 4.064514 5.510430 6.986867 11.066704 2.768307 37 H 3.257294 6.387228 7.988551 10.135153 3.502384 38 H 3.792713 1.917766 4.052258 9.743610 1.934183 39 H 5.279520 3.546139 4.960089 11.537753 2.710504 40 H 7.586387 6.078183 5.814092 15.073737 4.730559 41 H 7.581717 5.306686 5.862225 14.000032 4.714273 42 H 6.411218 3.228129 2.153158 12.900917 4.016817 43 H 3.359273 7.332960 8.684367 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910533 4.961050 45 H 4.111162 8.216837 9.829417 5.633541 7.108617 46 H 2.449312 5.886164 8.045904 5.652444 4.880026 47 H 5.847182 9.637807 11.399005 3.494314 8.904804 48 H 4.844581 7.763354 9.920038 3.495027 7.270860 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582765 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689311 8.338098 6.625596 4.732210 27 C 5.223746 5.875203 7.086105 5.359668 4.123699 28 C 7.366292 7.826480 9.445893 7.697769 5.979906 29 C 6.586619 7.140427 8.356273 6.634332 5.509397 30 C 7.548870 8.029288 9.459572 7.706728 6.310196 31 C 8.923278 9.353588 10.760038 9.011958 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410416 2.733132 3.787112 3.751509 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036976 7.289449 6.982578 45 H 6.362571 6.836603 8.595474 6.947026 4.864009 46 H 4.570771 5.310852 6.255374 4.579390 3.716536 47 H 8.305816 8.711477 10.422782 8.680755 6.876344 48 H 7.048974 7.594054 8.615168 6.951281 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827452 4.543666 4.997736 22 C 6.662614 7.301205 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809668 1.470285 9.275879 9.177868 25 C 4.912171 4.342337 7.250502 5.585157 5.076784 26 C 9.127204 9.158430 2.511253 10.494137 10.525080 27 C 8.140892 7.606717 2.482739 9.439723 8.975029 28 C 10.326643 10.156589 3.780623 11.685514 11.535639 29 C 9.462336 8.776036 3.762771 10.744360 10.134168 30 C 10.482936 9.991062 4.273865 11.805220 11.364132 31 C 11.829575 11.210134 5.702428 13.137336 12.573363 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893254 4.122132 4.798116 4.169418 5.116660 35 H 4.551248 3.846316 4.098240 5.569469 4.994498 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636723 4.297045 5.490398 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220808 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803134 7.102333 4.405327 5.371417 43 H 7.581394 8.341028 2.220567 8.923287 9.593643 44 H 5.798494 4.892564 7.953091 6.368148 5.533627 45 H 9.240660 9.541355 2.745902 10.611878 10.883773 46 H 7.390970 6.660376 2.670816 8.642597 8.014184 47 H 11.251059 11.180453 4.655795 12.619628 12.559118 48 H 9.810300 8.867530 4.630082 11.036473 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822910 2.538640 9.811931 0.000000 25 C 2.090977 7.663045 5.632906 7.946338 0.000000 26 C 8.830666 3.025703 11.106260 1.403773 9.025303 27 C 8.031052 3.778098 9.783529 1.403212 7.805805 28 C 9.876388 4.409680 12.213746 2.425948 9.857866 29 C 9.165526 4.960027 11.018928 2.426825 8.749790 30 C 10.033485 5.219238 12.179910 2.803774 9.736767 31 C 11.262186 6.624175 13.451614 4.232355 10.816374 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663231 3.871271 34 H 2.646830 4.614803 5.108140 6.064806 4.137726 35 H 6.410499 4.871158 5.727890 4.901403 6.527614 36 H 6.153626 5.781468 4.316404 6.398547 6.582249 37 H 7.009700 4.633985 5.933046 5.355803 7.593166 38 H 3.677170 5.671237 5.124641 5.634718 3.139005 39 H 4.687871 7.285995 3.372942 7.434718 4.277023 40 H 5.057939 8.515104 2.162728 9.989809 6.336213 41 H 5.779426 9.439992 2.145514 9.850577 5.539739 42 H 1.081145 6.945177 5.175633 8.212559 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471601 44 H 3.136721 8.480732 6.223413 8.507913 1.081489 45 H 8.950231 2.727995 11.343163 2.165823 9.370968 46 H 7.463974 4.044411 8.887643 2.147325 7.138100 47 H 10.707040 5.068364 13.198936 3.408810 10.747360 48 H 9.519393 5.902180 11.178820 3.409979 8.883642 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709284 5.018211 6.821892 6.252915 7.061930 34 H 7.066440 6.556431 8.293569 7.862272 8.651140 35 H 6.254610 4.670160 7.192375 5.859906 7.028218 36 H 7.706281 6.351256 8.763589 7.593675 8.719457 37 H 6.540790 5.517330 7.632621 6.772131 7.738333 38 H 6.935360 5.327387 7.797741 6.402649 7.570080 39 H 8.812978 7.053300 9.703392 8.130280 9.404392 40 H 11.149517 10.261388 12.389638 11.593472 12.598809 41 H 11.224035 9.516254 12.161632 10.597827 11.881625 42 H 9.152984 8.578505 10.278524 9.768701 10.564564 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584341 8.219517 10.304769 9.042961 10.060116 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381621 3.252017 0.000000 34 H 10.014234 2.606447 1.778893 0.000000 35 H 8.269189 3.059450 4.266031 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739839 4.034339 2.600869 3.460905 3.492481 39 H 10.554815 4.319097 4.530185 4.581185 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438538 41 H 13.028008 5.806058 6.602123 6.116136 5.556533 42 H 11.839102 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667338 5.397669 5.926730 44 H 11.043135 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844872 5.869391 7.053101 6.735428 46 H 4.596605 5.573740 4.579825 6.083504 3.784486 47 H 2.676157 8.956404 7.686208 9.113860 8.220977 48 H 2.676175 8.048883 6.773176 8.408122 6.060898 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412316 0.000000 40 H 4.931734 6.133109 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357812 4.701334 43 H 6.815378 5.592310 6.667699 8.347309 9.354732 44 H 7.266267 8.338895 3.663046 4.661385 7.154451 45 H 8.031078 6.780880 7.434458 9.307930 11.178517 46 H 5.501900 4.871651 4.463070 6.051649 9.516043 47 H 9.757534 8.561705 8.811097 10.753994 13.285806 48 H 7.827146 7.163675 6.518253 8.116571 11.943050 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485520 7.610425 0.000000 44 H 5.807397 4.167790 9.291556 0.000000 45 H 11.655243 9.150360 2.249900 10.011777 0.000000 46 H 8.507506 8.072054 4.798736 7.528552 4.298429 47 H 13.207486 11.062093 4.700787 11.199848 2.451540 48 H 10.549763 10.209295 6.348170 9.061893 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365451969 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2058. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3407 1506. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2058. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1286 575. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003140 -0.000002160 2 9 0.000000319 -0.000002334 -0.000000731 3 9 -0.000000143 0.000001412 -0.000000190 4 8 -0.000000206 0.000001491 0.000000591 5 7 0.000000178 -0.000001026 0.000002764 6 7 0.000000070 -0.000000215 -0.000001362 7 7 -0.000000318 0.000000407 0.000003795 8 7 -0.000000068 -0.000001015 0.000005190 9 7 -0.000000316 0.000002452 -0.000000024 10 6 0.000000008 0.000000046 0.000000141 11 6 0.000000126 -0.000000348 -0.000001675 12 6 0.000000105 -0.000001374 0.000001350 13 6 -0.000000014 0.000000445 -0.000000067 14 6 -0.000000015 0.000001093 -0.000002859 15 6 0.000000159 -0.000001113 -0.000001620 16 6 0.000000108 -0.000000798 -0.000000343 17 6 -0.000000279 0.000001978 0.000000317 18 6 0.000000265 -0.000001190 -0.000001445 19 6 0.000000025 -0.000000493 -0.000000509 20 6 -0.000000300 0.000002334 0.000000307 21 6 0.000000013 -0.000001899 0.000003956 22 6 0.000000421 -0.000002824 -0.000001891 23 6 -0.000000123 0.000001110 -0.000000178 24 6 0.000000094 -0.000000453 -0.000001143 25 6 -0.000000146 0.000000130 0.000005161 26 6 0.000000201 -0.000001340 -0.000001326 27 6 -0.000000135 0.000001226 -0.000000749 28 6 0.000000087 -0.000000613 -0.000000997 29 6 -0.000000223 0.000001980 -0.000000456 30 6 -0.000000103 0.000001066 -0.000000549 31 6 -0.000000162 0.000001836 -0.000000309 32 1 0.000000250 -0.000001360 -0.000002132 33 1 0.000000111 -0.000001494 0.000001433 34 1 0.000000266 -0.000002514 0.000000895 35 1 -0.000000158 0.000002073 -0.000002447 36 1 -0.000000085 0.000001574 -0.000002915 37 1 0.000000072 0.000000724 -0.000004110 38 1 -0.000000259 0.000001551 0.000001805 39 1 -0.000000383 0.000002934 0.000000656 40 1 0.000000212 -0.000001462 -0.000000802 41 1 -0.000000450 0.000003565 0.000000549 42 1 0.000000209 -0.000003062 0.000003525 43 1 0.000000541 -0.000003817 -0.000002018 44 1 -0.000000397 0.000001192 0.000006095 45 1 0.000000396 -0.000002633 -0.000001617 46 1 -0.000000213 0.000001930 -0.000000656 47 1 0.000000203 -0.000001316 -0.000001102 48 1 -0.000000396 0.000003282 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001648 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 0.000000024 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 49 Trust test= 0.00D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00216 0.00293 0.00358 0.00451 Eigenvalues --- 0.00539 0.00993 0.01236 0.01395 0.01508 Eigenvalues --- 0.01785 0.01804 0.01893 0.02057 0.02062 Eigenvalues --- 0.02127 0.02132 0.02155 0.02166 0.02174 Eigenvalues --- 0.02182 0.02187 0.02203 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02460 Eigenvalues --- 0.02506 0.02613 0.02969 0.03839 0.04185 Eigenvalues --- 0.04739 0.04942 0.05157 0.05564 0.05599 Eigenvalues --- 0.05678 0.05820 0.05928 0.06203 0.06709 Eigenvalues --- 0.07274 0.07993 0.08842 0.09342 0.12361 Eigenvalues --- 0.14115 0.14796 0.15384 0.15941 0.16000 Eigenvalues --- 0.16004 0.16007 0.16010 0.16023 0.16039 Eigenvalues --- 0.16066 0.16100 0.16289 0.16510 0.17339 Eigenvalues --- 0.18004 0.18648 0.19684 0.20998 0.21982 Eigenvalues --- 0.22493 0.22815 0.23099 0.23602 0.23967 Eigenvalues --- 0.24205 0.24422 0.24663 0.24959 0.25010 Eigenvalues --- 0.25189 0.25614 0.25901 0.26404 0.26825 Eigenvalues --- 0.27995 0.29057 0.29310 0.30665 0.31759 Eigenvalues --- 0.32250 0.32967 0.33438 0.34269 0.34448 Eigenvalues --- 0.34509 0.34539 0.34662 0.34858 0.35100 Eigenvalues --- 0.35405 0.35422 0.35461 0.35485 0.35526 Eigenvalues --- 0.35557 0.35618 0.35941 0.36007 0.36313 Eigenvalues --- 0.37736 0.41220 0.41316 0.41941 0.42553 Eigenvalues --- 0.42792 0.43184 0.44048 0.45555 0.45779 Eigenvalues --- 0.46614 0.46828 0.47221 0.47553 0.47653 Eigenvalues --- 0.47880 0.48424 0.49791 0.51546 0.52151 Eigenvalues --- 0.52946 0.55110 0.55528 0.57109 0.61110 Eigenvalues --- 0.62392 0.64970 1.26306 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.88916385D-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= 3.72823009D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 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-0.00065 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000020 0.000004 NO Predicted change in Energy=-3.624593D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715077 2.562898 2 9 0 -3.569141 -1.141879 1.732322 3 9 0 -7.010479 -1.112009 -1.437601 4 8 0 -0.873477 0.289509 -1.258834 5 7 0 -2.130140 2.040752 0.730026 6 7 0 1.550127 -1.017935 0.230147 7 7 0 -1.822752 2.742854 -0.383054 8 7 0 -3.484033 3.761751 0.750017 9 7 0 8.660222 0.931305 -1.670409 10 6 0 -1.561189 -0.210105 -0.138950 11 6 0 -0.886815 -1.562565 0.256359 12 6 0 -1.437729 0.801619 1.025171 13 6 0 -3.038174 -0.457750 -0.476158 14 6 0 -0.805416 -2.514209 -0.940385 15 6 0 0.478303 -1.383674 0.866433 16 6 0 -3.968969 -0.907069 0.462175 17 6 0 -3.519366 -0.243090 -1.770072 18 6 0 2.652036 -0.968870 1.055481 19 6 0 -5.304216 -1.134340 0.171275 20 6 0 -4.851062 -0.457119 -2.113399 21 6 0 -3.121509 2.659975 1.389429 22 6 0 2.404124 -1.316528 2.361224 23 6 0 -5.722510 -0.899717 -1.130302 24 6 0 3.948659 -0.565588 0.491681 25 6 0 -2.664967 3.762543 -0.327573 26 6 0 5.114076 -0.524601 1.273155 27 6 0 4.033017 -0.209936 -0.863088 28 6 0 6.325892 -0.140903 0.723260 29 6 0 5.239890 0.175400 -1.424863 30 6 0 6.396323 0.212378 -0.632978 31 6 0 7.644065 0.608601 -1.204810 32 1 0 -1.527247 -2.012069 1.021188 33 1 0 -0.379673 1.026502 1.181813 34 1 0 -1.858854 0.401621 1.947324 35 1 0 -0.152157 -2.101192 -1.710372 36 1 0 -1.796923 -2.678408 -1.369976 37 1 0 -0.404170 -3.480223 -0.623024 38 1 0 -1.071865 1.244822 -1.315731 39 1 0 -2.815581 0.094663 -2.522320 40 1 0 -5.989144 -1.481692 0.935516 41 1 0 -5.210979 -0.286993 -3.121818 42 1 0 -3.534941 2.283564 2.314775 43 1 0 3.087240 -1.361470 3.197298 44 1 0 -2.679203 4.528684 -1.090755 45 1 0 5.081673 -0.795721 2.323104 46 1 0 3.134180 -0.240083 -1.468338 47 1 0 7.219908 -0.113444 1.336953 48 1 0 5.293133 0.448530 -2.473435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611318 4.273463 6.297539 0.000000 5 N 5.076317 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336553 8.722053 3.130548 4.811425 7 N 5.931111 4.755611 6.548630 2.772546 1.351436 8 N 7.156894 5.001775 6.401174 4.786120 2.189809 9 N 9.352730 12.862115 15.805069 9.564138 11.109675 10 C 3.861739 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369597 2.392941 3.841108 12 C 3.672966 2.969876 6.386138 2.407762 1.449826 13 C 5.017735 2.372202 4.139037 2.420101 2.919233 14 C 3.916031 4.082257 6.380924 2.822566 5.029198 15 C 1.749973 4.146086 7.839912 3.023841 4.306887 16 C 5.229519 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260279 9.979987 4.401002 5.659766 19 C 6.536643 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661314 21 C 5.959664 3.843442 6.110978 4.205479 1.342037 22 C 1.712012 6.008820 10.154194 5.140705 5.872963 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641245 11.141068 5.200816 6.618278 25 C 7.073243 5.395744 6.623964 4.017293 2.090244 26 C 4.702504 8.717231 12.437768 6.551682 7.704199 27 C 4.977126 8.086871 11.095162 4.947702 6.751897 28 C 6.077595 9.996591 13.545152 7.479630 8.732934 29 C 6.294649 9.449977 12.317838 6.116686 7.901926 30 C 6.767110 10.331463 13.496064 7.297098 8.826171 31 C 8.191692 11.722923 14.757044 8.523689 10.066267 32 H 2.767190 2.330723 6.076313 3.305022 4.107750 33 H 3.271543 3.895849 7.443262 2.596875 2.072908 34 H 3.416550 2.313806 6.347285 3.356037 2.059651 35 H 4.384785 4.944512 6.934657 2.537645 5.198428 36 H 4.784296 3.889207 5.444203 3.110247 5.176052 37 H 3.821151 4.586125 7.065075 3.851673 5.940613 38 H 5.208559 4.606881 6.390355 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325109 3.851603 40 H 6.938147 2.570367 2.609880 5.841436 5.228934 41 H 8.360949 5.195107 2.599123 4.755732 5.454050 42 H 5.867154 3.474778 6.139186 4.881631 2.131632 43 H 2.446142 6.819221 11.113435 6.186285 6.699522 44 H 8.006424 6.396642 7.120229 4.610802 3.131536 45 H 4.433273 8.677870 12.667402 7.033620 7.911619 46 H 4.909590 7.482778 10.182107 4.047923 6.143946 47 H 6.775667 10.845164 14.532694 8.509017 9.614172 48 H 7.118504 9.937690 12.445364 6.287100 8.240285 6 7 8 9 10 6 N 0.000000 7 N 5.088798 0.000000 8 N 6.961208 2.254297 0.000000 9 N 7.613482 10.715958 12.702473 0.000000 10 C 3.235601 2.974554 4.501469 10.398338 0.000000 11 C 2.497198 4.452130 5.944542 10.053743 1.562114 12 C 3.587495 2.428937 3.609079 10.452349 1.547258 13 C 4.676022 3.424877 4.416614 11.840954 1.535097 14 C 3.026147 5.383521 7.029944 10.099644 2.553896 15 C 1.299012 4.887157 6.495310 8.873471 2.558826 16 C 5.525083 4.317707 4.702754 12.939242 2.577695 17 C 5.504636 3.703806 4.731897 12.236483 2.548745 18 C 1.377602 5.989157 7.753929 6.865817 4.444509 19 C 6.855585 5.240278 5.255446 14.236019 3.867907 20 C 6.839733 4.733348 5.278900 13.589657 3.844831 21 C 6.057651 2.198940 1.324455 12.294719 3.606647 22 C 2.315159 6.471177 7.940737 7.774676 4.816509 23 C 7.399733 5.388396 5.502333 14.508871 4.333005 24 C 2.454786 6.709704 8.604505 5.395753 5.557202 25 C 6.397737 1.323696 1.353540 11.750704 4.127449 26 C 3.746061 7.844671 9.621536 4.833155 6.830235 27 C 2.830683 6.575670 8.653465 4.833759 5.640880 28 C 4.880602 8.714378 10.557748 3.511179 7.934371 29 C 4.216332 7.586706 9.679817 3.511461 6.932306 30 C 5.073881 8.603427 10.589247 2.591980 7.984019 31 C 6.468447 9.739145 11.730229 1.163398 9.302851 32 H 3.329306 4.966740 6.102420 10.940415 2.143396 33 H 2.968083 2.734438 4.159938 9.479659 2.160925 34 H 4.072467 3.303534 3.919850 11.136406 2.194391 35 H 2.799433 5.293151 7.178371 9.319638 2.833893 36 H 4.064518 5.510423 6.986870 11.066715 2.768305 37 H 3.257306 6.387225 7.988553 10.135177 3.502384 38 H 3.792710 1.917764 4.052259 9.743594 1.934182 39 H 5.279522 3.546137 4.960096 11.537755 2.710504 40 H 7.586384 6.078177 5.814094 15.073730 4.730560 41 H 7.581721 5.306683 5.862233 14.000038 4.714273 42 H 6.411200 3.228129 2.153159 12.900865 4.016821 43 H 3.359273 7.332968 8.684365 7.746581 5.836445 44 H 7.099084 2.103220 2.150437 11.910488 4.961049 45 H 4.111163 8.216805 9.829367 5.633541 7.108606 46 H 2.449312 5.886164 8.045900 5.652444 4.880027 47 H 5.847182 9.637767 11.398946 3.494314 8.904791 48 H 4.844581 7.763339 9.920016 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490969 17 C 3.574600 3.638408 1.397082 3.634816 4.922748 18 C 3.676212 4.456650 5.914868 4.280833 2.221017 19 C 4.438925 4.407585 2.451916 4.835187 5.829489 20 C 4.749002 4.804778 2.442769 4.687732 6.175762 21 C 4.909944 2.534026 3.634222 6.128989 5.439051 22 C 3.914240 4.586003 6.197326 4.757753 2.438790 23 C 5.074066 5.089200 2.798017 5.178848 6.532323 24 C 4.942788 5.582745 7.054373 5.333776 3.585118 25 C 5.644429 3.478952 4.239367 6.575035 6.147305 26 C 6.174296 6.689282 8.338090 6.625608 4.732211 27 C 5.223746 5.875188 7.086105 5.359672 4.123699 28 C 7.366292 7.826449 9.445885 7.697782 5.979906 29 C 6.586619 7.140407 8.356272 6.634338 5.509397 30 C 7.548870 8.029261 9.459567 7.706739 6.310196 31 C 8.923278 9.353558 10.760032 9.011970 7.720580 32 H 1.094152 2.815114 2.634549 2.149640 2.107382 33 H 2.795877 1.092974 3.466916 4.149894 2.577700 34 H 2.768077 1.089821 2.828883 4.236821 3.133354 35 H 2.167457 4.190728 3.543061 1.090968 2.748132 36 H 2.172180 4.239851 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718962 38 H 3.222908 2.410417 2.733131 3.787108 3.751513 39 H 3.766643 3.870783 2.131076 3.653696 4.951646 40 H 5.147966 5.092831 3.427755 5.608576 6.468559 41 H 5.633610 5.711393 3.427791 5.397048 7.033974 42 H 5.103172 2.873593 3.943461 6.408198 5.626052 43 H 4.947996 5.465568 7.199423 5.796722 3.498568 44 H 6.490815 4.461997 5.036974 7.289446 6.982579 45 H 6.362573 6.836572 8.595464 6.947041 4.864010 46 H 4.570770 5.310846 6.255378 4.579389 3.716536 47 H 8.305817 8.711442 10.422772 8.680770 6.876344 48 H 7.048974 7.594038 8.615169 6.951285 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647822 6.826178 0.000000 19 C 1.385338 2.783675 8.006944 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781771 4.309122 6.827435 4.543670 4.997743 22 C 6.662609 7.301207 1.373788 8.015459 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925043 7.809669 1.470285 9.275874 9.177870 25 C 4.912169 4.342338 7.250492 5.585155 5.076784 26 C 9.127194 9.158428 2.511254 10.494128 10.525079 27 C 8.140890 7.606722 2.482740 9.439723 8.975035 28 C 10.326632 10.156587 3.780624 11.685505 11.535638 29 C 9.462332 8.776040 3.762771 10.744360 10.134174 30 C 10.482929 9.991062 4.273865 11.805215 11.364134 31 C 11.829567 11.210134 5.702428 13.137330 12.573365 32 H 2.737795 3.858621 4.307650 3.969667 4.826101 33 H 4.140003 4.492568 3.631629 5.471888 5.749164 34 H 2.893254 4.122133 4.798100 4.169418 5.116660 35 H 4.551257 3.846324 4.098242 5.569481 4.994509 36 H 3.348462 3.009595 5.347766 4.130461 3.848970 37 H 4.528417 4.636722 4.297054 5.490403 5.579895 38 H 4.023032 2.900098 4.938676 5.077833 4.220806 39 H 3.352757 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083441 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714922 4.803145 7.102312 4.405337 5.371428 43 H 7.581389 8.341030 2.220567 8.923281 9.593643 44 H 5.798490 4.892563 7.953083 6.368143 5.533625 45 H 9.240647 9.541350 2.745903 10.611867 10.883769 46 H 7.390972 6.660385 2.670815 8.642602 8.014194 47 H 11.251046 11.180448 4.655796 12.619617 12.559115 48 H 9.810299 8.867536 4.630082 11.036475 10.190904 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077958 8.854754 0.000000 24 C 7.822882 2.538640 9.811930 0.000000 25 C 2.090977 7.663047 5.632904 7.946317 0.000000 26 C 8.830623 3.025703 11.106255 1.403773 9.025267 27 C 8.031032 3.778099 9.783533 1.403212 7.805791 28 C 9.876340 4.409681 12.213741 2.425948 9.857824 29 C 9.165498 4.960028 11.018932 2.426825 8.749767 30 C 10.033443 5.219239 12.179910 2.803774 9.736731 31 C 11.262140 6.624176 13.451613 4.232355 10.816332 32 H 4.950279 4.211313 4.844219 5.688430 6.038187 33 H 3.198281 3.824961 6.132056 4.663206 3.871271 34 H 2.646830 4.614796 5.108140 6.064784 4.137726 35 H 6.410502 4.871156 5.727902 4.901408 6.527613 36 H 6.153631 5.781468 4.316413 6.398553 6.582245 37 H 7.009703 4.633986 5.933050 5.355818 7.593165 38 H 3.677172 5.671245 5.124639 5.634713 3.139005 39 H 4.687878 7.286000 3.372942 7.434721 4.277025 40 H 5.057942 8.515097 2.162728 9.989803 6.336209 41 H 5.779434 9.439994 2.145514 9.850581 5.539740 42 H 1.081145 6.945166 5.175644 8.212528 3.150593 43 H 7.615049 1.080595 9.826140 2.948870 8.471607 44 H 3.136721 8.480736 6.223408 8.507894 1.081489 45 H 8.950183 2.727995 11.343156 2.165824 9.370928 46 H 7.463968 4.044411 8.887651 2.147325 7.138100 47 H 10.706984 5.068364 13.198930 3.408810 10.747310 48 H 9.519370 5.902180 11.178826 3.409979 8.883623 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141231 8.078479 7.520793 8.394486 33 H 5.709250 5.018191 6.821855 6.252890 7.061897 34 H 7.066410 6.556414 8.293536 7.862251 8.651111 35 H 6.254620 4.670163 7.192386 5.859911 7.028227 36 H 7.706291 6.351259 8.763600 7.593680 8.719466 37 H 6.540813 5.517340 7.632645 6.772145 7.738353 38 H 6.935348 5.327385 7.797726 6.402643 7.570068 39 H 8.812978 7.053307 9.703392 8.130286 9.404395 40 H 11.149507 10.261387 12.389628 11.593470 12.598803 41 H 11.224037 9.516263 12.161635 10.597836 11.881631 42 H 9.152937 8.578482 10.278472 9.768670 10.564519 43 H 2.917317 4.325189 4.254352 5.325434 5.300759 44 H 9.584308 8.219505 10.304729 9.042940 10.060081 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381586 3.252021 0.000000 34 H 10.014203 2.606451 1.778893 0.000000 35 H 8.269198 3.059450 4.266025 4.749276 0.000000 36 H 9.998198 2.496877 4.716628 4.527128 1.776036 37 H 9.046052 2.473906 4.854751 4.877653 1.774137 38 H 8.739824 4.034339 2.600870 3.460905 3.492479 39 H 10.554817 4.319093 4.530185 4.581186 3.546106 40 H 13.957604 4.494125 6.149623 4.650797 6.438550 41 H 13.028014 5.806054 6.602123 6.116136 5.556544 42 H 11.839053 4.914943 3.580437 2.546763 6.846249 43 H 6.635088 5.143173 4.667341 5.397664 5.926727 44 H 11.043094 6.969128 4.766307 5.189946 7.122158 45 H 4.580846 6.844875 5.869356 7.053067 6.735440 46 H 4.596605 5.573740 4.579815 6.083496 3.784483 47 H 2.676157 8.956406 7.686168 9.113823 8.220989 48 H 2.676175 8.048883 6.773154 8.408105 6.060901 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990035 4.822002 0.000000 39 H 3.171038 4.711904 2.412316 0.000000 40 H 4.931748 6.133115 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420223 7.187046 4.508470 5.357822 4.701342 43 H 6.815377 5.592308 6.667709 8.347314 9.354723 44 H 7.266261 8.338893 3.663045 4.661386 7.154446 45 H 8.031091 6.780906 7.434445 9.307929 11.178503 46 H 5.501898 4.871651 4.463076 6.051660 9.516047 47 H 9.757548 8.561733 8.811079 10.753992 13.285793 48 H 7.827148 7.163685 6.518248 8.116579 11.943051 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610415 0.000000 44 H 5.807395 4.167790 9.291565 0.000000 45 H 11.655241 9.150306 2.249900 10.011739 0.000000 46 H 8.507518 8.072045 4.798736 7.528554 4.298429 47 H 13.207487 11.062033 4.700787 11.199800 2.451540 48 H 10.549775 10.209270 6.348171 9.061876 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369981023 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2262. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000003118 -0.000001991 2 9 0.000000308 -0.000002328 -0.000000756 3 9 -0.000000205 0.000001407 -0.000000233 4 8 -0.000000240 0.000001512 0.000000664 5 7 -0.000000243 -0.000000923 0.000003154 6 7 0.000000007 -0.000000267 -0.000001374 7 7 -0.000000168 0.000000298 0.000003807 8 7 -0.000000097 -0.000001326 0.000005352 9 7 -0.000000325 0.000002430 -0.000000015 10 6 -0.000000042 0.000000055 0.000000015 11 6 0.000000145 -0.000000434 -0.000001730 12 6 0.000000119 -0.000001371 0.000001269 13 6 -0.000000064 0.000000373 0.000000181 14 6 -0.000000044 0.000001140 -0.000002805 15 6 0.000000250 -0.000001002 -0.000001787 16 6 0.000000190 -0.000000730 -0.000000575 17 6 -0.000000208 0.000001998 0.000000399 18 6 0.000000225 -0.000001144 -0.000001463 19 6 0.000000044 -0.000000486 -0.000000552 20 6 -0.000000269 0.000002360 0.000000225 21 6 0.000000225 -0.000001934 0.000003798 22 6 0.000000386 -0.000002841 -0.000001872 23 6 -0.000000109 0.000001028 0.000000042 24 6 0.000000077 -0.000000427 -0.000001236 25 6 -0.000000209 0.000000479 0.000005005 26 6 0.000000156 -0.000001360 -0.000001291 27 6 -0.000000102 0.000001203 -0.000000630 28 6 0.000000157 -0.000000578 -0.000001111 29 6 -0.000000231 0.000001993 -0.000000453 30 6 -0.000000142 0.000001033 -0.000000532 31 6 -0.000000135 0.000001857 -0.000000328 32 1 0.000000238 -0.000001372 -0.000002118 33 1 0.000000153 -0.000001507 0.000001438 34 1 0.000000271 -0.000002509 0.000000882 35 1 -0.000000161 0.000002066 -0.000002443 36 1 -0.000000083 0.000001561 -0.000002926 37 1 0.000000091 0.000000701 -0.000004115 38 1 -0.000000259 0.000001513 0.000001799 39 1 -0.000000393 0.000002959 0.000000629 40 1 0.000000230 -0.000001461 -0.000000823 41 1 -0.000000450 0.000003566 0.000000540 42 1 0.000000277 -0.000003023 0.000003356 43 1 0.000000562 -0.000003814 -0.000002019 44 1 -0.000000387 0.000001210 0.000006085 45 1 0.000000335 -0.000002669 -0.000001610 46 1 -0.000000219 0.000001943 -0.000000656 47 1 0.000000209 -0.000001330 -0.000001113 48 1 -0.000000381 0.000003266 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000041 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 50 DE= -2.59D-11 DEPred=-3.62D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00237 0.00303 0.00332 0.00475 Eigenvalues --- 0.00538 0.00987 0.01224 0.01408 0.01507 Eigenvalues --- 0.01788 0.01808 0.01905 0.02059 0.02063 Eigenvalues --- 0.02127 0.02133 0.02157 0.02166 0.02174 Eigenvalues --- 0.02180 0.02188 0.02203 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02280 0.02460 Eigenvalues --- 0.02507 0.02621 0.02959 0.03847 0.04189 Eigenvalues --- 0.04730 0.04935 0.05169 0.05571 0.05596 Eigenvalues --- 0.05680 0.05832 0.05927 0.06207 0.06721 Eigenvalues --- 0.07280 0.07959 0.08838 0.09334 0.12402 Eigenvalues --- 0.14101 0.14741 0.15337 0.15919 0.16000 Eigenvalues --- 0.16005 0.16007 0.16010 0.16024 0.16041 Eigenvalues --- 0.16053 0.16100 0.16280 0.16524 0.17330 Eigenvalues --- 0.18085 0.18649 0.19618 0.20900 0.21966 Eigenvalues --- 0.22485 0.22751 0.23129 0.23648 0.23907 Eigenvalues --- 0.24209 0.24431 0.24686 0.24958 0.25004 Eigenvalues --- 0.25191 0.25624 0.25897 0.26347 0.26832 Eigenvalues --- 0.27992 0.29100 0.29354 0.30751 0.31736 Eigenvalues --- 0.32328 0.32809 0.33450 0.34296 0.34449 Eigenvalues --- 0.34511 0.34541 0.34669 0.34865 0.35105 Eigenvalues --- 0.35405 0.35427 0.35456 0.35485 0.35527 Eigenvalues --- 0.35555 0.35621 0.35933 0.36021 0.36273 Eigenvalues --- 0.37787 0.41286 0.41486 0.41930 0.42474 Eigenvalues --- 0.42830 0.43146 0.43949 0.45548 0.45978 Eigenvalues --- 0.46621 0.46897 0.47203 0.47538 0.47659 Eigenvalues --- 0.47844 0.48404 0.49941 0.51866 0.52000 Eigenvalues --- 0.52963 0.55131 0.55618 0.57284 0.61121 Eigenvalues --- 0.62367 0.65040 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.92654550D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.63907446D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 3.12089 -0.00000 0.00000 -0.00001 -0.00001 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00001 -0.00001 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11387 0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 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0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92394 -0.00000 0.00000 -0.00001 -0.00001 -0.92395 D31 1.24705 -0.00000 0.00000 -0.00001 -0.00001 1.24704 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98836 D33 -2.99406 -0.00000 0.00000 -0.00001 -0.00001 -2.99407 D34 -0.82307 -0.00000 0.00000 -0.00001 -0.00001 -0.82308 D35 1.22471 -0.00000 0.00000 -0.00001 -0.00001 1.22470 D36 1.17225 -0.00000 0.00000 -0.00001 -0.00001 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00001 -0.00001 -0.89216 D39 1.15758 0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97539 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06329 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06217 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02573 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92810 -0.00000 0.00000 -0.00000 -0.00000 1.92810 D64 -1.24482 -0.00000 0.00000 -0.00001 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-3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 -0.00000 0.00000 0.00001 0.00001 3.13916 D87 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00001 0.00001 -0.00170 D89 -3.11639 0.00000 0.00000 0.00008 0.00008 -3.11631 D90 0.02558 0.00000 0.00000 0.00008 0.00008 0.02566 D91 0.02445 0.00000 0.00000 0.00008 0.00008 0.02453 D92 -3.11677 -0.00000 0.00000 0.00008 0.00008 -3.11669 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 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3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-9.285298D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715041 2.562918 2 9 0 -3.569147 -1.141871 1.732324 3 9 0 -7.010468 -1.112036 -1.437617 4 8 0 -0.873474 0.289511 -1.258826 5 7 0 -2.130153 2.040760 0.730018 6 7 0 1.550129 -1.017927 0.230157 7 7 0 -1.822759 2.742859 -0.383062 8 7 0 -3.484057 3.761750 0.749990 9 7 0 8.660224 0.931285 -1.670426 10 6 0 -1.561189 -0.210100 -0.138943 11 6 0 -0.886812 -1.562556 0.256377 12 6 0 -1.437739 0.801631 1.025173 13 6 0 -3.038172 -0.457752 -0.476157 14 6 0 -0.805411 -2.514209 -0.940359 15 6 0 0.478305 -1.383657 0.866449 16 6 0 -3.968969 -0.907070 0.462173 17 6 0 -3.519358 -0.243101 -1.770074 18 6 0 2.652040 -0.968858 1.055489 19 6 0 -5.304214 -1.134349 0.171268 20 6 0 -4.851051 -0.457139 -2.113407 21 6 0 -3.121532 2.659979 1.389409 22 6 0 2.404129 -1.316502 2.361237 23 6 0 -5.722502 -0.899736 -1.130312 24 6 0 3.948663 -0.565586 0.491683 25 6 0 -2.664980 3.762544 -0.327593 26 6 0 5.114100 -0.524688 1.273131 27 6 0 4.033001 -0.209855 -0.863066 28 6 0 6.325915 -0.140995 0.723232 29 6 0 5.239873 0.175477 -1.424846 30 6 0 6.396325 0.212369 -0.632986 31 6 0 7.644067 0.608587 -1.204823 32 1 0 -1.527244 -2.012054 1.021209 33 1 0 -0.379684 1.026519 1.181820 34 1 0 -1.858867 0.401636 1.947326 35 1 0 -0.152155 -2.101195 -1.710351 36 1 0 -1.796918 -2.678417 -1.369947 37 1 0 -0.404160 -3.480218 -0.622991 38 1 0 -1.071864 1.244822 -1.315729 39 1 0 -2.815571 0.094651 -2.522321 40 1 0 -5.989144 -1.481701 0.935508 41 1 0 -5.210963 -0.287019 -3.121829 42 1 0 -3.534971 2.283569 2.314752 43 1 0 3.087245 -1.361431 3.197310 44 1 0 -2.679214 4.528682 -1.090777 45 1 0 5.081713 -0.795881 2.323062 46 1 0 3.134148 -0.239935 -1.468297 47 1 0 7.219947 -0.113606 1.336904 48 1 0 5.293100 0.448671 -2.473402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436850 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076315 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336558 8.722050 3.130546 4.811434 7 N 5.931106 4.755614 6.548636 2.772548 1.351436 8 N 7.156894 5.001772 6.401171 4.786118 2.189808 9 N 9.352730 12.862123 15.805061 9.564135 11.109693 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369595 2.392942 3.841108 12 C 3.672965 2.969876 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139038 2.420101 2.919232 14 C 3.916033 4.082252 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839912 3.023837 4.306889 16 C 5.229525 1.352136 3.591926 3.738413 3.484636 17 C 6.259465 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260288 9.979987 4.401000 5.659779 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405263 4.111178 2.355560 4.136292 4.661314 21 C 5.959666 3.843438 6.110974 4.205477 1.342037 22 C 1.712012 6.008832 10.154198 5.140702 5.872972 23 C 7.497748 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641254 11.141066 5.200815 6.618296 25 C 7.073240 5.395745 6.623968 4.017294 2.090244 26 C 4.702503 8.717256 12.437776 6.551699 7.704264 27 C 4.977126 8.086863 11.095145 4.947675 6.751862 28 C 6.077595 9.996613 13.545158 7.479645 8.732994 29 C 6.294649 9.449971 12.317821 6.116664 7.901898 30 C 6.767109 10.331471 13.496058 7.297096 8.826189 31 C 8.191692 11.722931 14.757037 8.523686 10.066285 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271538 3.895850 7.443263 2.596875 2.072909 34 H 3.416552 2.313806 6.347285 3.356036 2.059651 35 H 4.384788 4.944506 6.934643 2.537646 5.198428 36 H 4.784297 3.889197 5.444193 3.110255 5.176053 37 H 3.821153 4.586122 7.065070 3.851675 5.940613 38 H 5.208553 4.606881 6.390357 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325108 3.851602 40 H 6.938155 2.570366 2.609881 5.841435 5.228935 41 H 8.360951 5.195106 2.599123 4.755731 5.454051 42 H 5.867158 3.474771 6.139176 4.881628 2.131632 43 H 2.446143 6.819234 11.113441 6.186280 6.699528 44 H 8.006419 6.396644 7.120236 4.610803 3.131536 45 H 4.433272 8.677907 12.667419 7.033651 7.911721 46 H 4.909589 7.482755 10.182079 4.047866 6.143860 47 H 6.775667 10.845195 14.532707 8.509042 9.614259 48 H 7.118504 9.937674 12.445338 6.287063 8.240225 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613481 10.715971 12.702499 0.000000 10 C 3.235603 2.974556 4.501467 10.398341 0.000000 11 C 2.497197 4.452132 5.944540 10.053741 1.562114 12 C 3.587505 2.428937 3.609078 10.452364 1.547258 13 C 4.676022 3.424881 4.416610 11.840953 1.535096 14 C 3.026143 5.383525 7.029941 10.099638 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317711 4.702750 12.939244 2.577695 17 C 5.504633 3.703811 4.731892 12.236475 2.548745 18 C 1.377602 5.989165 7.753945 6.865816 4.444512 19 C 6.855585 5.240283 5.255443 14.236018 3.867907 20 C 6.839729 4.733354 5.278895 13.589647 3.844831 21 C 6.057662 2.198939 1.324455 12.294745 3.606644 22 C 2.315159 6.471180 7.940749 7.774675 4.816511 23 C 7.399730 5.388402 5.502328 14.508865 4.333005 24 C 2.454785 6.709716 8.604526 5.395753 5.557205 25 C 6.397744 1.323696 1.353540 11.750722 4.127450 26 C 3.746060 7.844734 9.621617 4.833155 6.830257 27 C 2.830684 6.575625 8.653424 4.833759 5.640861 28 C 4.880601 8.714436 10.557826 3.511179 7.934390 29 C 4.216332 7.586668 9.679783 3.511461 6.932291 30 C 5.073880 8.603440 10.589271 2.591980 7.984022 31 C 6.468446 9.739158 11.730254 1.163398 9.302854 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968097 2.734436 4.159939 9.479679 2.160925 34 H 4.072478 3.303534 3.919849 11.136424 2.194391 35 H 2.799431 5.293153 7.178367 9.319633 2.833891 36 H 4.064516 5.510430 6.986867 11.066709 2.768307 37 H 3.257298 6.387228 7.988551 10.135163 3.502384 38 H 3.792709 1.917766 4.052257 9.743595 1.934183 39 H 5.279517 3.546141 4.960091 11.537745 2.710504 40 H 7.586385 6.078182 5.814090 15.073731 4.730559 41 H 7.581715 5.306688 5.862228 14.000024 4.714273 42 H 6.411213 3.228129 2.153158 12.900895 4.016817 43 H 3.359273 7.332967 8.684375 7.746580 5.836446 44 H 7.099090 2.103221 2.150437 11.910504 4.961050 45 H 4.111160 8.216905 9.829495 5.633541 7.108640 46 H 2.449313 5.886061 8.045800 5.652445 4.879986 47 H 5.847181 9.637853 11.399059 3.494314 8.904819 48 H 4.844581 7.763264 9.919940 3.495027 7.270829 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456662 5.914869 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749001 4.804778 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586011 6.197330 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178840 6.532323 24 C 4.942787 5.582760 7.054375 5.333769 3.585118 25 C 5.644430 3.478952 4.239368 6.575037 6.147305 26 C 6.174294 6.689334 8.338106 6.625582 4.732209 27 C 5.223745 5.875163 7.086087 5.359688 4.123699 28 C 7.366290 7.826496 9.445898 7.697759 5.979905 29 C 6.586618 7.140389 8.356256 6.634350 5.509397 30 C 7.548869 8.029276 9.459566 7.706732 6.310195 31 C 8.923277 9.353574 10.760031 9.011963 7.720579 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795877 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190729 3.543054 1.090968 2.748133 36 H 2.172181 4.239852 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718960 38 H 3.222908 2.410416 2.733132 3.787112 3.751510 39 H 3.766644 3.870782 2.131076 3.653696 4.951643 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633609 5.711393 3.427791 5.397043 7.033971 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465574 7.199426 5.796722 3.498568 44 H 6.490817 4.461997 5.036977 7.289449 6.982579 45 H 6.362568 6.836652 8.595492 6.947000 4.864007 46 H 4.570771 5.310781 6.255343 4.579429 3.716535 47 H 8.305814 8.711507 10.422794 8.680738 6.876343 48 H 7.048974 7.593997 8.615142 6.951310 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309116 6.827452 4.543666 4.997738 22 C 6.662616 7.301207 1.373788 8.015466 8.567298 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925047 7.809666 1.470285 9.275877 9.177866 25 C 4.912170 4.342339 7.250503 5.585158 5.076787 26 C 9.127212 9.158438 2.511253 10.494144 10.525086 27 C 8.140877 7.606700 2.482739 9.439710 8.975014 28 C 10.326648 10.156594 3.780623 11.685518 11.535643 29 C 9.462321 8.776019 3.762771 10.744347 10.134154 30 C 10.482931 9.991056 4.273865 11.805215 11.364126 31 C 11.829569 11.210126 5.702427 13.137330 12.573356 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492568 3.631644 5.471888 5.749164 34 H 2.893254 4.122133 4.798115 4.169418 5.116660 35 H 4.551248 3.846314 4.098240 5.569470 4.994497 36 H 3.348453 3.009595 5.347762 4.130450 3.848966 37 H 4.528414 4.636722 4.297043 5.490399 5.579892 38 H 4.023033 2.900099 4.938676 5.077835 4.220808 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803135 7.102333 4.405327 5.371418 43 H 7.581397 8.341030 2.220566 8.923289 9.593645 44 H 5.798493 4.892566 7.953092 6.368148 5.533630 45 H 9.240677 9.541371 2.745901 10.611893 10.883787 46 H 7.390944 6.660347 2.670815 8.642575 8.014159 47 H 11.251071 11.180463 4.655795 12.619638 12.559127 48 H 9.810278 8.867504 4.630082 11.036453 10.190873 21 22 23 24 25 21 C 0.000000 22 C 6.876757 0.000000 23 C 5.077953 8.854758 0.000000 24 C 7.822905 2.538640 9.811929 0.000000 25 C 2.090977 7.663053 5.632908 7.946332 0.000000 26 C 8.830699 3.025704 11.106266 1.403773 9.025340 27 C 8.030998 3.778097 9.783516 1.403212 7.805743 28 C 9.876412 4.409681 12.213749 2.425948 9.857893 29 C 9.165472 4.960027 11.018915 2.426825 8.749726 30 C 10.033468 5.219238 12.179905 2.803774 9.736748 31 C 11.262166 6.624175 13.451608 4.232355 10.816350 32 H 4.950275 4.211314 4.844222 5.688429 6.038187 33 H 3.198283 3.824969 6.132056 4.663226 3.871271 34 H 2.646830 4.614809 5.108140 6.064802 4.137726 35 H 6.410498 4.871156 5.727889 4.901403 6.527614 36 H 6.153627 5.781465 4.316404 6.398548 6.582249 37 H 7.009700 4.633980 5.933046 5.355805 7.593166 38 H 3.677170 5.671242 5.124641 5.634714 3.139005 39 H 4.687873 7.285997 3.372942 7.434715 4.277026 40 H 5.057938 8.515106 2.162728 9.989807 6.336212 41 H 5.779428 9.439993 2.145514 9.850574 5.539743 42 H 1.081145 6.945184 5.175634 8.212554 3.150593 43 H 7.615062 1.080595 9.826145 2.948869 8.471609 44 H 3.136721 8.480740 6.223414 8.507907 1.081489 45 H 8.950302 2.727996 11.343176 2.165823 9.371044 46 H 7.463881 4.044410 8.887621 2.147325 7.137992 47 H 10.707088 5.068365 13.198945 3.408810 10.747413 48 H 9.519308 5.902179 11.178800 3.409979 8.883540 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810519 6.141232 8.078475 7.520794 8.394484 33 H 5.709312 5.018163 6.821910 6.252871 7.061916 34 H 7.066462 6.556396 8.293583 7.862239 8.651129 35 H 6.254597 4.670181 7.192365 5.859925 7.028221 36 H 7.706269 6.351274 8.763580 7.593691 8.719460 37 H 6.540766 5.517364 7.632604 6.772162 7.738340 38 H 6.935381 5.327347 7.797755 6.402611 7.570069 39 H 8.812985 7.053282 9.703397 8.130262 9.404386 40 H 11.149524 10.261376 12.389642 11.593460 12.598805 41 H 11.224041 9.516240 12.161636 10.597812 11.881619 42 H 9.153016 8.578455 10.278547 9.768650 10.564548 43 H 2.917318 4.325187 4.254352 5.325431 5.300757 44 H 9.584380 8.219453 10.304798 9.042894 10.060096 45 H 1.084873 3.405090 2.129876 3.874966 3.388657 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381606 3.252017 0.000000 34 H 10.014221 2.606447 1.778893 0.000000 35 H 8.269193 3.059450 4.266030 4.749276 0.000000 36 H 9.998192 2.496876 4.716631 4.527125 1.776036 37 H 9.046038 2.473907 4.854752 4.877653 1.774137 38 H 8.739825 4.034339 2.600869 3.460905 3.492481 39 H 10.554807 4.319096 4.530185 4.581185 3.546099 40 H 13.957605 4.494126 6.149624 4.650797 6.438538 41 H 13.028002 5.806057 6.602123 6.116136 5.556532 42 H 11.839082 4.914937 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667345 5.397675 5.926728 44 H 11.043110 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844868 5.869449 7.053147 6.735402 46 H 4.596605 5.573744 4.579742 6.083444 3.784530 47 H 2.676157 8.956401 7.686243 9.113888 8.220959 48 H 2.676175 8.048885 6.773111 8.408072 6.060929 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171044 4.711905 2.412317 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521457 6.288567 4.768719 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357813 4.701333 43 H 6.815376 5.592305 6.667704 8.347311 9.354734 44 H 7.266268 8.338895 3.663047 4.661388 7.154451 45 H 8.031054 6.780833 7.434499 9.307947 11.178530 46 H 5.501934 4.871714 4.462994 6.051617 9.516024 47 H 9.757518 8.561675 8.811125 10.754005 13.285815 48 H 7.827173 7.163725 6.518192 8.116542 11.943032 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485521 7.610433 0.000000 44 H 5.807401 4.167790 9.291565 0.000000 45 H 11.655255 9.150428 2.249902 10.011855 0.000000 46 H 8.507483 8.071968 4.798734 7.528439 4.298429 47 H 13.207495 11.062138 4.700788 11.199904 2.451541 48 H 10.549741 10.209216 6.348168 9.061783 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368382666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1451 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003309 -0.000002228 2 9 0.000000305 -0.000002330 -0.000000792 3 9 -0.000000175 0.000001398 -0.000000197 4 8 -0.000000192 0.000001500 0.000000568 5 7 0.000000116 -0.000001109 0.000002872 6 7 0.000000187 -0.000000269 -0.000001351 7 7 -0.000000107 0.000000451 0.000003779 8 7 0.000000055 -0.000000918 0.000005299 9 7 -0.000000278 0.000002463 -0.000000041 10 6 -0.000000036 0.000000049 0.000000132 11 6 0.000000056 -0.000000292 -0.000001660 12 6 0.000000115 -0.000001368 0.000001336 13 6 -0.000000036 0.000000457 -0.000000105 14 6 0.000000004 0.000001076 -0.000002873 15 6 0.000000162 -0.000001019 -0.000001542 16 6 0.000000086 -0.000000825 -0.000000248 17 6 -0.000000253 0.000001974 0.000000337 18 6 0.000000191 -0.000001299 -0.000001529 19 6 0.000000104 -0.000000500 -0.000000441 20 6 -0.000000333 0.000002336 0.000000296 21 6 -0.000000031 -0.000001901 0.000003828 22 6 0.000000384 -0.000002681 -0.000001838 23 6 -0.000000091 0.000001139 -0.000000243 24 6 0.000000096 -0.000000458 -0.000001140 25 6 -0.000000400 0.000000063 0.000005122 26 6 0.000000250 -0.000001327 -0.000001301 27 6 -0.000000123 0.000001249 -0.000000808 28 6 0.000000077 -0.000000624 -0.000000924 29 6 -0.000000207 0.000001960 -0.000000463 30 6 -0.000000087 0.000001086 -0.000000627 31 6 -0.000000259 0.000001809 -0.000000262 32 1 0.000000246 -0.000001353 -0.000002136 33 1 0.000000114 -0.000001489 0.000001433 34 1 0.000000268 -0.000002525 0.000000920 35 1 -0.000000152 0.000002077 -0.000002456 36 1 -0.000000073 0.000001585 -0.000002900 37 1 0.000000066 0.000000735 -0.000004104 38 1 -0.000000259 0.000001546 0.000001803 39 1 -0.000000387 0.000002942 0.000000659 40 1 0.000000195 -0.000001471 -0.000000805 41 1 -0.000000452 0.000003570 0.000000552 42 1 0.000000212 -0.000003062 0.000003513 43 1 0.000000491 -0.000003800 -0.000002015 44 1 -0.000000374 0.000001176 0.000006105 45 1 0.000000458 -0.000002587 -0.000001640 46 1 -0.000000213 0.000001913 -0.000000644 47 1 0.000000198 -0.000001311 -0.000001097 48 1 -0.000000399 0.000003274 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001649 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 0.000000040 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 51 DE= -6.82D-12 DEPred=-9.29D-12 R= 7.35D-01 Trust test= 7.35D-01 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00239 0.00291 0.00329 0.00465 Eigenvalues --- 0.00539 0.00989 0.01217 0.01403 0.01507 Eigenvalues --- 0.01790 0.01805 0.01900 0.02059 0.02062 Eigenvalues --- 0.02127 0.02132 0.02156 0.02166 0.02174 Eigenvalues --- 0.02183 0.02187 0.02203 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02279 0.02459 Eigenvalues --- 0.02506 0.02628 0.02966 0.03842 0.04316 Eigenvalues --- 0.04778 0.04951 0.05157 0.05570 0.05598 Eigenvalues --- 0.05676 0.05836 0.05949 0.06224 0.06772 Eigenvalues --- 0.07263 0.07938 0.08805 0.09339 0.12409 Eigenvalues --- 0.13465 0.14803 0.15365 0.15941 0.16000 Eigenvalues --- 0.16004 0.16007 0.16010 0.16024 0.16041 Eigenvalues --- 0.16048 0.16101 0.16290 0.16557 0.17335 Eigenvalues --- 0.18076 0.18645 0.19699 0.20436 0.21957 Eigenvalues --- 0.22466 0.22819 0.23153 0.23703 0.23874 Eigenvalues --- 0.24211 0.24411 0.24680 0.24963 0.25007 Eigenvalues --- 0.25202 0.25599 0.25897 0.26367 0.26815 Eigenvalues --- 0.28021 0.29112 0.29353 0.30495 0.31617 Eigenvalues --- 0.32356 0.33013 0.33131 0.34291 0.34445 Eigenvalues --- 0.34509 0.34533 0.34673 0.34844 0.35116 Eigenvalues --- 0.35405 0.35421 0.35460 0.35488 0.35524 Eigenvalues --- 0.35565 0.35615 0.35931 0.35985 0.36202 Eigenvalues --- 0.37875 0.40987 0.41304 0.41961 0.42529 Eigenvalues --- 0.42853 0.43165 0.44016 0.45556 0.45580 Eigenvalues --- 0.46606 0.46839 0.47234 0.47553 0.47669 Eigenvalues --- 0.47905 0.48393 0.49805 0.51641 0.52112 Eigenvalues --- 0.52994 0.54938 0.55338 0.57093 0.61173 Eigenvalues --- 0.62300 0.64992 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.20112425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23535 0.76465 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 1.98166 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D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.071187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715040 2.562909 2 9 0 -3.569146 -1.141888 1.732316 3 9 0 -7.010467 -1.112031 -1.437625 4 8 0 -0.873476 0.289526 -1.258821 5 7 0 -2.130160 2.040756 0.730036 6 7 0 1.550132 -1.017926 0.230150 7 7 0 -1.822768 2.742865 -0.383038 8 7 0 -3.484068 3.761743 0.750022 9 7 0 8.660237 0.931255 -1.670430 10 6 0 -1.561191 -0.210095 -0.138943 11 6 0 -0.886811 -1.562553 0.256367 12 6 0 -1.437743 0.801627 1.025182 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805408 -2.514197 -0.940376 15 6 0 0.478307 -1.383655 0.866440 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519359 -0.243087 -1.770074 18 6 0 2.652041 -0.968855 1.055484 19 6 0 -5.304214 -1.134356 0.171260 20 6 0 -4.851052 -0.457124 -2.113409 21 6 0 -3.121541 2.659968 1.389433 22 6 0 2.404128 -1.316497 2.361231 23 6 0 -5.722502 -0.899731 -1.130318 24 6 0 3.948665 -0.565585 0.491679 25 6 0 -2.664992 3.762547 -0.327561 26 6 0 5.114087 -0.524618 1.273146 27 6 0 4.033021 -0.209928 -0.863089 28 6 0 6.325905 -0.140933 0.723247 29 6 0 5.239896 0.175395 -1.424869 30 6 0 6.396333 0.212354 -0.632990 31 6 0 7.644078 0.608563 -1.204827 32 1 0 -1.527241 -2.012058 1.021196 33 1 0 -0.379689 1.026516 1.181830 34 1 0 -1.858870 0.401624 1.947331 35 1 0 -0.152153 -2.101176 -1.710364 36 1 0 -1.796914 -2.678402 -1.369965 37 1 0 -0.404155 -3.480208 -0.623015 38 1 0 -1.071868 1.244837 -1.315717 39 1 0 -2.815573 0.094673 -2.522317 40 1 0 -5.989142 -1.481715 0.935496 41 1 0 -5.210964 -0.286996 -3.121829 42 1 0 -3.534979 2.283549 2.314772 43 1 0 3.087243 -1.361430 3.197305 44 1 0 -2.679227 4.528691 -1.090739 45 1 0 5.081686 -0.795746 2.323093 46 1 0 3.134180 -0.240061 -1.468335 47 1 0 7.219925 -0.113489 1.336934 48 1 0 5.293136 0.448529 -2.473439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076305 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130549 4.811441 7 N 5.931097 4.755614 6.548634 2.772549 1.351436 8 N 7.156884 5.001773 6.401169 4.786118 2.189808 9 N 9.352730 12.862131 15.805068 9.564147 11.109721 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672956 2.969877 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082250 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260289 9.979988 4.400999 5.659781 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843439 6.110972 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140698 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641256 11.141068 5.200818 6.618304 25 C 7.073230 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717247 12.437771 6.551687 7.704234 27 C 4.977126 8.086880 11.095157 4.947704 6.751920 28 C 6.077595 9.996608 13.545155 7.479637 8.732975 29 C 6.294649 9.449988 12.317834 6.116691 7.901956 30 C 6.767109 10.331477 13.496064 7.297105 8.826210 31 C 8.191692 11.722938 14.757043 8.523697 10.066310 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944505 6.934643 2.537647 5.198429 36 H 4.784301 3.889194 5.444192 3.110256 5.176052 37 H 3.821160 4.586120 7.065070 3.851675 5.940613 38 H 5.208546 4.606881 6.390356 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867148 3.474772 6.139175 4.881628 2.131632 43 H 2.446142 6.819231 11.113440 6.186276 6.699521 44 H 8.006410 6.396644 7.120233 4.610804 3.131536 45 H 4.433271 8.677888 12.667407 7.033625 7.911656 46 H 4.909590 7.482783 10.182099 4.047921 6.143959 47 H 6.775666 10.845183 14.532699 8.509025 9.614218 48 H 7.118505 9.937699 12.445357 6.287105 8.240313 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716002 12.702535 0.000000 10 C 3.235606 2.974556 4.501468 10.398352 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587512 2.428937 3.609078 10.452383 1.547258 13 C 4.676025 3.424880 4.416610 11.840963 1.535096 14 C 3.026140 5.383525 7.029941 10.099631 2.553896 15 C 1.299012 4.887158 6.495313 8.873471 2.558826 16 C 5.525087 4.317711 4.702750 12.939253 2.577695 17 C 5.504635 3.703809 4.731891 12.236485 2.548745 18 C 1.377602 5.989167 7.753947 6.865817 4.444513 19 C 6.855587 5.240282 5.255442 14.236026 3.867907 20 C 6.839731 4.733352 5.278893 13.589656 3.844831 21 C 6.057670 2.198939 1.324455 12.294775 3.606644 22 C 2.315159 6.471173 7.940741 7.774675 4.816508 23 C 7.399732 5.388401 5.502327 14.508873 4.333005 24 C 2.454786 6.709725 8.604536 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750758 4.127450 26 C 3.746061 7.844702 9.621581 4.833155 6.830246 27 C 2.830684 6.575690 8.653492 4.833759 5.640886 28 C 4.880602 8.714415 10.557801 3.511179 7.934383 29 C 4.216332 7.586734 9.679854 3.511461 6.932315 30 C 5.073881 8.603463 10.589297 2.591980 7.984030 31 C 6.468447 9.739186 11.730285 1.163398 9.302864 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968105 2.734436 4.159939 9.479700 2.160925 34 H 4.072484 3.303534 3.919849 11.136441 2.194391 35 H 2.799428 5.293155 7.178369 9.319627 2.833892 36 H 4.064513 5.510430 6.986866 11.066703 2.768307 37 H 3.257293 6.387229 7.988551 10.135151 3.502384 38 H 3.792714 1.917766 4.052258 9.743615 1.934183 39 H 5.279519 3.546139 4.960089 11.537755 2.710504 40 H 7.586387 6.078182 5.814091 15.073738 4.730559 41 H 7.581717 5.306686 5.862226 14.000032 4.714273 42 H 6.411219 3.228129 2.153158 12.900923 4.016817 43 H 3.359273 7.332960 8.684367 7.746580 5.836443 44 H 7.099097 2.103221 2.150437 11.910543 4.961050 45 H 4.111162 8.216836 9.829415 5.633541 7.108616 46 H 2.449313 5.886174 8.045914 5.652444 4.880029 47 H 5.847182 9.637809 11.399007 3.494314 8.904805 48 H 4.844581 7.763365 9.920050 3.495027 7.270864 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582767 7.054377 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174295 6.689311 8.338098 6.625596 4.732210 27 C 5.223746 5.875208 7.086107 5.359666 4.123700 28 C 7.366291 7.826482 9.445893 7.697769 5.979905 29 C 6.586619 7.140432 8.356275 6.634330 5.509398 30 C 7.548870 8.029292 9.459574 7.706727 6.310196 31 C 8.923278 9.353592 10.760039 9.011957 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768076 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490817 4.461997 5.036976 7.289449 6.982579 45 H 6.362570 6.836602 8.595473 6.947027 4.864008 46 H 4.570771 5.310858 6.255377 4.579387 3.716536 47 H 8.305816 8.711477 10.422782 8.680755 6.876344 48 H 7.048974 7.594061 8.615171 6.951278 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827454 4.543665 4.997736 22 C 6.662614 7.301205 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925050 7.809668 1.470285 9.275879 9.177868 25 C 4.912170 4.342337 7.250505 5.585156 5.076784 26 C 9.127204 9.158430 2.511253 10.494137 10.525080 27 C 8.140894 7.606718 2.482740 9.439724 8.975030 28 C 10.326644 10.156590 3.780623 11.685514 11.535639 29 C 9.462338 8.776038 3.762771 10.744362 10.134170 30 C 10.482938 9.991063 4.273865 11.805221 11.364133 31 C 11.829576 11.210135 5.702428 13.137337 12.573364 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551248 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009595 5.347762 4.130448 3.848966 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803135 7.102334 4.405327 5.371417 43 H 7.581395 8.341028 2.220567 8.923288 9.593643 44 H 5.798493 4.892564 7.953094 6.368147 5.533627 45 H 9.240660 9.541354 2.745902 10.611878 10.883772 46 H 7.390972 6.660378 2.670816 8.642599 8.014185 47 H 11.251060 11.180453 4.655795 12.619628 12.559118 48 H 9.810303 8.867532 4.630082 11.036475 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822913 2.538639 9.811931 0.000000 25 C 2.090977 7.663046 5.632906 7.946342 0.000000 26 C 8.830667 3.025703 11.106260 1.403773 9.025304 27 C 8.031059 3.778098 9.783530 1.403212 7.805814 28 C 9.876390 4.409680 12.213746 2.425948 9.857869 29 C 9.165534 4.960027 11.018930 2.426825 8.749800 30 C 10.033490 5.219238 12.179911 2.803774 9.736774 31 C 11.262193 6.624175 13.451615 4.232355 10.816382 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663234 3.871271 34 H 2.646829 4.614803 5.108140 6.064807 4.137726 35 H 6.410499 4.871158 5.727889 4.901402 6.527615 36 H 6.153626 5.781468 4.316403 6.398547 6.582249 37 H 7.009699 4.633986 5.933045 5.355802 7.593166 38 H 3.677171 5.671237 5.124640 5.634720 3.139006 39 H 4.687872 7.285995 3.372942 7.434718 4.277023 40 H 5.057938 8.515105 2.162728 9.989809 6.336212 41 H 5.779426 9.439992 2.145514 9.850577 5.539739 42 H 1.081145 6.945177 5.175633 8.212562 3.150593 43 H 7.615054 1.080595 9.826144 2.948869 8.471602 44 H 3.136721 8.480732 6.223412 8.507917 1.081489 45 H 8.950229 2.727994 11.343162 2.165823 9.370967 46 H 7.463983 4.044411 8.887645 2.147325 7.138111 47 H 10.707041 5.068364 13.198936 3.408810 10.747362 48 H 9.519403 5.902180 11.178822 3.409979 8.883654 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709284 5.018217 6.821893 6.252921 7.061934 34 H 7.066441 6.556435 8.293570 7.862277 8.651143 35 H 6.254610 4.670157 7.192374 5.859903 7.028216 36 H 7.706281 6.351254 8.763589 7.593673 8.719456 37 H 6.540790 5.517327 7.632620 6.772127 7.738330 38 H 6.935361 5.327392 7.797742 6.402655 7.570084 39 H 8.812977 7.053301 9.703392 8.130282 9.404393 40 H 11.149518 10.261389 12.389639 11.593474 12.598811 41 H 11.224035 9.516255 12.161632 10.597828 11.881625 42 H 9.152985 8.578511 10.278526 9.768708 10.564569 43 H 2.917316 4.325188 4.254351 5.325432 5.300758 44 H 9.584343 8.219526 10.304773 9.042972 10.060124 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381626 3.252017 0.000000 34 H 10.014237 2.606447 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527124 1.776036 37 H 9.046027 2.473907 4.854753 4.877652 1.774137 38 H 8.739843 4.034339 2.600869 3.460905 3.492482 39 H 10.554816 4.319098 4.530184 4.581185 3.546100 40 H 13.957612 4.494127 6.149624 4.650798 6.438537 41 H 13.028009 5.806058 6.602122 6.116136 5.556533 42 H 11.839107 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667338 5.397669 5.926730 44 H 11.043145 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844872 5.869390 7.053100 6.735429 46 H 4.596605 5.573740 4.579832 6.083509 3.784483 47 H 2.676157 8.956404 7.686209 9.113861 8.220977 48 H 2.676175 8.048883 6.773183 8.408128 6.060895 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171045 4.711906 2.412316 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357813 4.701333 43 H 6.815378 5.592310 6.667699 8.347308 9.354733 44 H 7.266267 8.338895 3.663047 4.661386 7.154450 45 H 8.031079 6.780881 7.434457 9.307929 11.178516 46 H 5.501898 4.871646 4.463077 6.051651 9.516045 47 H 9.757535 8.561705 8.811098 10.753993 13.285807 48 H 7.827143 7.163670 6.518260 8.116573 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610425 0.000000 44 H 5.807397 4.167790 9.291557 0.000000 45 H 11.655242 9.150357 2.249899 10.011776 0.000000 46 H 8.507507 8.072062 4.798736 7.528564 4.298429 47 H 13.207486 11.062094 4.700786 11.199851 2.451540 48 H 10.549764 10.209304 6.348170 9.061907 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364540668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3646 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2360 2252. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003119 -0.000002135 2 9 0.000000314 -0.000002331 -0.000000748 3 9 -0.000000177 0.000001402 -0.000000209 4 8 -0.000000198 0.000001505 0.000000589 5 7 0.000000043 -0.000001046 0.000002976 6 7 0.000000102 -0.000000220 -0.000001353 7 7 -0.000000213 0.000000307 0.000003768 8 7 -0.000000053 -0.000001068 0.000005212 9 7 -0.000000296 0.000002459 -0.000000034 10 6 -0.000000028 0.000000031 0.000000122 11 6 0.000000060 -0.000000325 -0.000001674 12 6 0.000000105 -0.000001335 0.000001325 13 6 -0.000000058 0.000000421 -0.000000009 14 6 -0.000000021 0.000001093 -0.000002850 15 6 0.000000190 -0.000001129 -0.000001649 16 6 0.000000092 -0.000000788 -0.000000406 17 6 -0.000000226 0.000001978 0.000000364 18 6 0.000000209 -0.000001200 -0.000001447 19 6 0.000000086 -0.000000489 -0.000000492 20 6 -0.000000333 0.000002337 0.000000272 21 6 0.000000128 -0.000001945 0.000003828 22 6 0.000000416 -0.000002837 -0.000001885 23 6 -0.000000092 0.000001103 -0.000000122 24 6 0.000000094 -0.000000445 -0.000001167 25 6 -0.000000272 0.000000304 0.000005167 26 6 0.000000231 -0.000001350 -0.000001314 27 6 -0.000000111 0.000001254 -0.000000774 28 6 0.000000106 -0.000000622 -0.000001014 29 6 -0.000000219 0.000001985 -0.000000434 30 6 -0.000000091 0.000001072 -0.000000580 31 6 -0.000000238 0.000001811 -0.000000270 32 1 0.000000256 -0.000001360 -0.000002137 33 1 0.000000113 -0.000001492 0.000001433 34 1 0.000000275 -0.000002515 0.000000900 35 1 -0.000000149 0.000002077 -0.000002459 36 1 -0.000000078 0.000001574 -0.000002913 37 1 0.000000076 0.000000725 -0.000004111 38 1 -0.000000247 0.000001540 0.000001796 39 1 -0.000000387 0.000002941 0.000000644 40 1 0.000000212 -0.000001464 -0.000000811 41 1 -0.000000452 0.000003570 0.000000539 42 1 0.000000219 -0.000003049 0.000003486 43 1 0.000000529 -0.000003809 -0.000002023 44 1 -0.000000383 0.000001181 0.000006093 45 1 0.000000410 -0.000002638 -0.000001616 46 1 -0.000000211 0.000001942 -0.000000642 47 1 0.000000197 -0.000001329 -0.000001103 48 1 -0.000000399 0.000003289 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000019 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 52 DE= -1.86D-11 DEPred=-2.07D-11 R= 9.00D-01 Trust test= 9.00D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00214 0.00320 0.00350 0.00463 Eigenvalues --- 0.00535 0.00986 0.01211 0.01409 0.01508 Eigenvalues --- 0.01791 0.01811 0.01901 0.02059 0.02062 Eigenvalues --- 0.02127 0.02133 0.02157 0.02165 0.02174 Eigenvalues --- 0.02183 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02459 Eigenvalues --- 0.02506 0.02626 0.02971 0.03846 0.04137 Eigenvalues --- 0.04733 0.04935 0.05176 0.05565 0.05598 Eigenvalues --- 0.05680 0.05865 0.05948 0.06215 0.06726 Eigenvalues --- 0.07328 0.07976 0.08837 0.09332 0.12379 Eigenvalues --- 0.14177 0.14637 0.15194 0.15925 0.16001 Eigenvalues --- 0.16005 0.16007 0.16009 0.16025 0.16040 Eigenvalues --- 0.16070 0.16103 0.16292 0.16510 0.17342 Eigenvalues --- 0.18074 0.18619 0.19502 0.20950 0.21974 Eigenvalues --- 0.22488 0.22736 0.23158 0.23655 0.23944 Eigenvalues --- 0.24197 0.24431 0.24687 0.24959 0.25008 Eigenvalues --- 0.25192 0.25637 0.25894 0.26429 0.26827 Eigenvalues --- 0.28021 0.29168 0.29347 0.30696 0.31799 Eigenvalues --- 0.32230 0.32929 0.33643 0.34314 0.34451 Eigenvalues --- 0.34515 0.34545 0.34679 0.34868 0.35132 Eigenvalues --- 0.35405 0.35431 0.35457 0.35484 0.35534 Eigenvalues --- 0.35556 0.35624 0.35931 0.36015 0.36288 Eigenvalues --- 0.37873 0.41256 0.41464 0.41911 0.42410 Eigenvalues --- 0.42802 0.43184 0.43950 0.45531 0.46043 Eigenvalues --- 0.46632 0.46977 0.47198 0.47535 0.47672 Eigenvalues --- 0.47819 0.48398 0.49890 0.51884 0.52034 Eigenvalues --- 0.52996 0.55160 0.55816 0.57440 0.61134 Eigenvalues --- 0.62347 0.65388 1.26190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.12218348D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63734 0.36266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 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 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.128765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715064 2.562907 2 9 0 -3.569144 -1.141874 1.732323 3 9 0 -7.010474 -1.112021 -1.437608 4 8 0 -0.873476 0.289509 -1.258831 5 7 0 -2.130144 2.040756 0.730021 6 7 0 1.550128 -1.017931 0.230152 7 7 0 -1.822755 2.742856 -0.383060 8 7 0 -3.484042 3.761751 0.750003 9 7 0 8.660221 0.931300 -1.670417 10 6 0 -1.561189 -0.210103 -0.138947 11 6 0 -0.886814 -1.562561 0.256368 12 6 0 -1.437732 0.801625 1.025172 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805414 -2.514210 -0.940372 15 6 0 0.478304 -1.383667 0.866441 16 6 0 -3.968969 -0.907069 0.462175 17 6 0 -3.519362 -0.243096 -1.770073 18 6 0 2.652038 -0.968866 1.055485 19 6 0 -5.304215 -1.134343 0.171273 20 6 0 -4.851057 -0.457129 -2.113402 21 6 0 -3.121517 2.659978 1.389419 22 6 0 2.404127 -1.316518 2.361230 23 6 0 -5.722506 -0.899725 -1.130306 24 6 0 3.948660 -0.565587 0.491682 25 6 0 -2.664973 3.762543 -0.327585 26 6 0 5.114087 -0.524644 1.273144 27 6 0 4.033008 -0.209895 -0.863077 28 6 0 6.325903 -0.140947 0.723247 29 6 0 5.239880 0.175440 -1.424854 30 6 0 6.396323 0.212376 -0.632981 31 6 0 7.644065 0.608597 -1.204816 32 1 0 -1.527246 -2.012062 1.021198 33 1 0 -0.379677 1.026510 1.181815 34 1 0 -1.858859 0.401629 1.947324 35 1 0 -0.152156 -2.101195 -1.710361 36 1 0 -1.796921 -2.678413 -1.369962 37 1 0 -0.404166 -3.480222 -0.623007 38 1 0 -1.071865 1.244821 -1.315731 39 1 0 -2.815576 0.094656 -2.522320 40 1 0 -5.989144 -1.481694 0.935513 41 1 0 -5.210971 -0.287006 -3.121823 42 1 0 -3.534952 2.283569 2.314764 43 1 0 3.087242 -1.361455 3.197304 44 1 0 -2.679208 4.528681 -1.090768 45 1 0 5.081693 -0.795801 2.323083 46 1 0 3.134163 -0.240009 -1.468317 47 1 0 7.219927 -0.113523 1.336929 48 1 0 5.293115 0.448602 -2.473418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611316 4.273463 6.297539 0.000000 5 N 5.076318 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336555 8.722051 3.130547 4.811428 7 N 5.931112 4.755612 6.548632 2.772547 1.351436 8 N 7.156897 5.001773 6.401173 4.786119 2.189809 9 N 9.352730 12.862117 15.805064 9.564135 11.109680 10 C 3.861740 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672968 2.969876 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139037 2.420101 2.919232 14 C 3.916031 4.082255 6.380920 2.822567 5.029198 15 C 1.749974 4.146089 7.839912 3.023839 4.306888 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260283 9.979987 4.401001 5.659772 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405262 4.111178 2.355560 4.136293 4.661314 21 C 5.959667 3.843440 6.110977 4.205478 1.342037 22 C 1.712012 6.008825 10.154196 5.140704 5.872967 23 C 7.497745 3.590300 1.341031 4.994386 5.001231 24 C 3.979156 7.641248 11.141067 5.200815 6.618285 25 C 7.073244 5.395744 6.623965 4.017293 2.090245 26 C 4.702504 8.717243 12.437772 6.551690 7.704229 27 C 4.977126 8.086866 11.095153 4.947687 6.751877 28 C 6.077595 9.996601 13.545155 7.479637 8.732961 29 C 6.294649 9.449973 12.317828 6.116674 7.901908 30 C 6.767109 10.331466 13.496061 7.297096 8.826177 31 C 8.191692 11.722925 14.757039 8.523686 10.066272 32 H 2.767191 2.330724 6.076313 3.305023 4.107749 33 H 3.271543 3.895850 7.443263 2.596875 2.072908 34 H 3.416552 2.313807 6.347286 3.356036 2.059651 35 H 4.384786 4.944510 6.934650 2.537645 5.198428 36 H 4.784296 3.889203 5.444198 3.110251 5.176052 37 H 3.821150 4.586124 7.065073 3.851674 5.940613 38 H 5.208558 4.606881 6.390355 0.977352 2.436918 39 H 6.469777 4.494314 4.497759 2.325108 3.851603 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195107 2.599123 4.755731 5.454051 42 H 5.867157 3.474775 6.139183 4.881630 2.131632 43 H 2.446142 6.819227 11.113438 6.186283 6.699526 44 H 8.006424 6.396642 7.120231 4.610802 3.131536 45 H 4.433273 8.677888 12.667411 7.033636 7.911668 46 H 4.909589 7.482765 10.182092 4.047893 6.143900 47 H 6.775667 10.845178 14.532700 8.509028 9.614213 48 H 7.118504 9.937681 12.445350 6.287079 8.240251 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961212 2.254297 0.000000 9 N 7.613481 10.715960 12.702480 0.000000 10 C 3.235601 2.974554 4.501468 10.398338 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587499 2.428937 3.609079 10.452353 1.547258 13 C 4.676022 3.424878 4.416612 11.840952 1.535097 14 C 3.026145 5.383522 7.029943 10.099642 2.553896 15 C 1.299012 4.887158 6.495311 8.873471 2.558826 16 C 5.525084 4.317708 4.702752 12.939242 2.577695 17 C 5.504634 3.703807 4.731895 12.236478 2.548745 18 C 1.377602 5.989161 7.753936 6.865817 4.444510 19 C 6.855585 5.240279 5.255445 14.236017 3.867907 20 C 6.839731 4.733350 5.278898 13.589651 3.844831 21 C 6.057655 2.198939 1.324455 12.294726 3.606646 22 C 2.315159 6.471180 7.940743 7.774676 4.816510 23 C 7.399731 5.388398 5.502331 14.508867 4.333005 24 C 2.454785 6.709709 8.604513 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750709 4.127449 26 C 3.746061 7.844701 9.621574 4.833155 6.830245 27 C 2.830683 6.575645 8.653441 4.833759 5.640869 28 C 4.880601 8.714405 10.557783 3.511179 7.934380 29 C 4.216332 7.586684 9.679796 3.511461 6.932297 30 C 5.073880 8.603431 10.589255 2.591980 7.984019 31 C 6.468446 9.739148 11.730236 1.163398 9.302851 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968088 2.734438 4.159938 9.479665 2.160925 34 H 4.072471 3.303534 3.919849 11.136411 2.194391 35 H 2.799433 5.293151 7.178369 9.319636 2.833892 36 H 4.064517 5.510426 6.986869 11.066712 2.768306 37 H 3.257303 6.387226 7.988552 10.135172 3.502384 38 H 3.792710 1.917765 4.052258 9.743593 1.934183 39 H 5.279520 3.546138 4.960094 11.537749 2.710504 40 H 7.586384 6.078179 5.814092 15.073729 4.730559 41 H 7.581718 5.306684 5.862231 14.000030 4.714273 42 H 6.411205 3.228129 2.153158 12.900874 4.016819 43 H 3.359273 7.332969 8.684371 7.746581 5.836446 44 H 7.099086 2.103221 2.150437 11.910491 4.961049 45 H 4.111162 8.216854 9.829429 5.633541 7.108623 46 H 2.449312 5.886111 8.045847 5.652445 4.880005 47 H 5.847181 9.637808 11.398999 3.494314 8.904804 48 H 4.844581 7.763298 9.919973 3.495027 7.270841 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815510 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456655 5.914868 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439052 22 C 3.914240 4.586007 6.197328 4.757751 2.438790 23 C 5.074065 5.089201 2.798017 5.178844 6.532323 24 C 4.942787 5.582751 7.054373 5.333773 3.585118 25 C 5.644430 3.478952 4.239367 6.575035 6.147305 26 C 6.174295 6.689306 8.338098 6.625596 4.732210 27 C 5.223745 5.875173 7.086095 5.359680 4.123699 28 C 7.366291 7.826470 9.445891 7.697772 5.979905 29 C 6.586618 7.140395 8.356263 6.634344 5.509397 30 C 7.548869 8.029266 9.459566 7.706736 6.310196 31 C 8.923277 9.353563 10.760030 9.011967 7.720579 32 H 1.094152 2.815113 2.634550 2.149640 2.107382 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236821 3.133356 35 H 2.167457 4.190728 3.543058 1.090968 2.748133 36 H 2.172180 4.239851 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751513 39 H 3.766643 3.870783 2.131076 3.653695 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626054 43 H 4.947997 5.465571 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036974 7.289447 6.982579 45 H 6.362571 6.836611 8.595478 6.947021 4.864009 46 H 4.570770 5.310811 6.255360 4.579409 3.716535 47 H 8.305816 8.711472 10.422782 8.680755 6.876344 48 H 7.048973 7.594014 8.615154 6.951298 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309119 6.827442 4.543669 4.997742 22 C 6.662612 7.301207 1.373788 8.015462 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925045 7.809667 1.470285 9.275875 9.177868 25 C 4.912168 4.342337 7.250497 5.585155 5.076784 26 C 9.127202 9.158432 2.511254 10.494136 10.525082 27 C 8.140883 7.606710 2.482739 9.439715 8.975024 28 C 10.326639 10.156590 3.780624 11.685511 11.535640 29 C 9.462325 8.776029 3.762771 10.744352 10.134163 30 C 10.482929 9.991058 4.273865 11.805214 11.364130 31 C 11.829566 11.210129 5.702428 13.137329 12.573359 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631635 5.471888 5.749164 34 H 2.893255 4.122133 4.798106 4.169419 5.116661 35 H 4.551253 3.846319 4.098242 5.569476 4.994503 36 H 3.348458 3.009595 5.347764 4.130456 3.848968 37 H 4.528416 4.636722 4.297049 5.490402 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102321 4.405334 5.371425 43 H 7.581393 8.341030 2.220567 8.923285 9.593644 44 H 5.798490 4.892563 7.953088 6.368144 5.533625 45 H 9.240662 9.541361 2.745902 10.611880 10.883778 46 H 7.390957 6.660365 2.670815 8.642587 8.014176 47 H 11.251057 11.180455 4.655795 12.619626 12.559121 48 H 9.810287 8.867518 4.630082 11.036463 10.190887 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077957 8.854756 0.000000 24 C 7.822891 2.538640 9.811929 0.000000 25 C 2.090977 7.663051 5.632905 7.946323 0.000000 26 C 8.830658 3.025704 11.106260 1.403773 9.025302 27 C 8.031012 3.778098 9.783524 1.403212 7.805765 28 C 9.876372 4.409681 12.213745 2.425948 9.857856 29 C 9.165481 4.960027 11.018923 2.426825 8.749743 30 C 10.033451 5.219239 12.179906 2.803774 9.736736 31 C 11.262148 6.624176 13.451610 4.232355 10.816337 32 H 4.950277 4.211313 4.844220 5.688429 6.038187 33 H 3.198282 3.824966 6.132056 4.663213 3.871271 34 H 2.646830 4.614801 5.108141 6.064790 4.137726 35 H 6.410500 4.871156 5.727896 4.901407 6.527613 36 H 6.153629 5.781466 4.316408 6.398551 6.582247 37 H 7.009701 4.633983 5.933048 5.355812 7.593165 38 H 3.677171 5.671245 5.124639 5.634713 3.139005 39 H 4.687876 7.285999 3.372942 7.434718 4.277025 40 H 5.057941 8.515101 2.162728 9.989804 6.336210 41 H 5.779432 9.439994 2.145514 9.850578 5.539740 42 H 1.081145 6.945174 5.175641 8.212538 3.150593 43 H 7.615055 1.080595 9.826142 2.948870 8.471610 44 H 3.136721 8.480740 6.223409 8.507900 1.081489 45 H 8.950240 2.727996 11.343166 2.165823 9.370985 46 H 7.463921 4.044410 8.887635 2.147325 7.138044 47 H 10.707032 5.068365 13.198937 3.408810 10.747359 48 H 9.519334 5.902180 11.178812 3.409979 8.883578 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018174 6.821879 6.252876 7.061903 34 H 7.066433 6.556402 8.293556 7.862242 8.651117 35 H 6.254609 4.670172 7.192376 5.859918 7.028225 36 H 7.706281 6.351267 8.763591 7.593686 8.719464 37 H 6.540791 5.517353 7.632626 6.772155 7.738348 38 H 6.935365 5.327366 7.797740 6.402625 7.570067 39 H 8.812981 7.053294 9.703394 8.130273 9.404390 40 H 11.149515 10.261381 12.389634 11.593464 12.598803 41 H 11.224038 9.516251 12.161635 10.597824 11.881624 42 H 9.152973 8.578465 10.278505 9.768656 10.564529 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584343 8.219477 10.304761 9.042914 10.060086 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381592 3.252020 0.000000 34 H 10.014209 2.606450 1.778893 0.000000 35 H 8.269196 3.059450 4.266027 4.749276 0.000000 36 H 9.998196 2.496877 4.716630 4.527127 1.776036 37 H 9.046046 2.473906 4.854751 4.877653 1.774137 38 H 8.739823 4.034339 2.600869 3.460905 3.492480 39 H 10.554811 4.319094 4.530185 4.581186 3.546102 40 H 13.957604 4.494125 6.149624 4.650798 6.438544 41 H 13.028007 5.806055 6.602123 6.116137 5.556538 42 H 11.839062 4.914940 3.580438 2.546763 6.846246 43 H 6.635088 5.143173 4.667344 5.397669 5.926727 44 H 11.043098 6.969128 4.766307 5.189946 7.122158 45 H 4.580847 6.844872 5.869401 7.053105 6.735422 46 H 4.596605 5.573741 4.579775 6.083467 3.784507 47 H 2.676157 8.956404 7.686203 9.113853 8.220975 48 H 2.676175 8.048883 6.773128 8.408085 6.060915 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822003 0.000000 39 H 3.171040 4.711904 2.412315 0.000000 40 H 4.931742 6.133113 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420219 7.187044 4.508469 5.357819 4.701340 43 H 6.815376 5.592306 6.667708 8.347313 9.354728 44 H 7.266263 8.338893 3.663045 4.661386 7.154447 45 H 8.031074 6.780871 7.434473 9.307938 11.178516 46 H 5.501916 4.871683 4.463034 6.051638 9.516034 47 H 9.757534 8.561706 8.811102 10.753998 13.285804 48 H 7.827161 7.163706 6.518218 8.116559 11.943040 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610423 0.000000 44 H 5.807396 4.167790 9.291567 0.000000 45 H 11.655249 9.150364 2.249902 10.011797 0.000000 46 H 8.507500 8.072004 4.798735 7.528495 4.298429 47 H 13.207490 11.062081 4.700788 11.199850 2.451540 48 H 10.549757 10.209238 6.348170 9.061826 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369706259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3040 2010. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3309 2881. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003137 -0.000002074 2 9 0.000000324 -0.000002330 -0.000000752 3 9 -0.000000161 0.000001408 -0.000000205 4 8 -0.000000217 0.000001454 0.000000615 5 7 -0.000000048 -0.000001002 0.000002946 6 7 0.000000016 -0.000000280 -0.000001389 7 7 -0.000000134 0.000000426 0.000003696 8 7 -0.000000088 -0.000001180 0.000005292 9 7 -0.000000222 0.000002461 -0.000000067 10 6 0.000000019 0.000000080 0.000000048 11 6 0.000000151 -0.000000416 -0.000001659 12 6 0.000000144 -0.000001419 0.000001304 13 6 -0.000000030 0.000000417 0.000000053 14 6 -0.000000025 0.000001110 -0.000002846 15 6 0.000000200 -0.000001014 -0.000001711 16 6 0.000000149 -0.000000780 -0.000000419 17 6 -0.000000283 0.000001993 0.000000311 18 6 0.000000224 -0.000001160 -0.000001491 19 6 0.000000032 -0.000000499 -0.000000507 20 6 -0.000000260 0.000002351 0.000000280 21 6 0.000000014 -0.000001794 0.000003895 22 6 0.000000391 -0.000002831 -0.000001840 23 6 -0.000000138 0.000001076 -0.000000123 24 6 0.000000084 -0.000000434 -0.000001191 25 6 -0.000000210 0.000000206 0.000005184 26 6 0.000000246 -0.000001338 -0.000001271 27 6 -0.000000094 0.000001232 -0.000000752 28 6 0.000000163 -0.000000542 -0.000001189 29 6 -0.000000069 0.000001989 -0.000000391 30 6 -0.000000008 0.000001082 -0.000000616 31 6 -0.000000529 0.000001740 -0.000000140 32 1 0.000000239 -0.000001358 -0.000002139 33 1 0.000000130 -0.000001494 0.000001443 34 1 0.000000263 -0.000002510 0.000000890 35 1 -0.000000161 0.000002067 -0.000002446 36 1 -0.000000078 0.000001571 -0.000002917 37 1 0.000000075 0.000000724 -0.000004112 38 1 -0.000000266 0.000001553 0.000001826 39 1 -0.000000392 0.000002949 0.000000662 40 1 0.000000215 -0.000001469 -0.000000810 41 1 -0.000000453 0.000003568 0.000000552 42 1 0.000000246 -0.000003055 0.000003432 43 1 0.000000561 -0.000003813 -0.000002007 44 1 -0.000000377 0.000001186 0.000006095 45 1 0.000000359 -0.000002632 -0.000001612 46 1 -0.000000225 0.000001917 -0.000000658 47 1 0.000000167 -0.000001316 -0.000001102 48 1 -0.000000411 0.000003241 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001648 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 0.000000036 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 53 DE= 4.14D-11 DEPred=-6.13D-12 R=-6.75D+00 Trust test=-6.75D+00 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00040 0.00226 0.00314 0.00331 0.00463 Eigenvalues --- 0.00539 0.00991 0.01226 0.01403 0.01507 Eigenvalues --- 0.01792 0.01807 0.01903 0.02060 0.02062 Eigenvalues --- 0.02126 0.02132 0.02158 0.02166 0.02174 Eigenvalues --- 0.02182 0.02187 0.02203 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02279 0.02458 Eigenvalues --- 0.02507 0.02633 0.02966 0.03845 0.04298 Eigenvalues --- 0.04758 0.04951 0.05165 0.05569 0.05596 Eigenvalues --- 0.05678 0.05854 0.05961 0.06251 0.06767 Eigenvalues --- 0.07291 0.07928 0.08816 0.09341 0.12399 Eigenvalues --- 0.13535 0.14786 0.15454 0.15946 0.16001 Eigenvalues --- 0.16005 0.16007 0.16010 0.16025 0.16033 Eigenvalues --- 0.16045 0.16102 0.16295 0.16564 0.17340 Eigenvalues --- 0.18092 0.18676 0.19839 0.20436 0.21960 Eigenvalues --- 0.22463 0.22828 0.23095 0.23642 0.23894 Eigenvalues --- 0.24213 0.24406 0.24699 0.24961 0.25009 Eigenvalues --- 0.25206 0.25633 0.25895 0.26369 0.26800 Eigenvalues --- 0.28039 0.29194 0.29337 0.30369 0.31627 Eigenvalues --- 0.32377 0.33017 0.33190 0.34322 0.34445 Eigenvalues --- 0.34515 0.34535 0.34683 0.34845 0.35134 Eigenvalues --- 0.35406 0.35432 0.35464 0.35490 0.35528 Eigenvalues --- 0.35575 0.35621 0.35934 0.35986 0.36227 Eigenvalues --- 0.37911 0.40866 0.41405 0.41990 0.42532 Eigenvalues --- 0.42930 0.43232 0.43955 0.45584 0.45715 Eigenvalues --- 0.46670 0.46806 0.47246 0.47559 0.47685 Eigenvalues --- 0.47944 0.48401 0.49801 0.51769 0.52110 Eigenvalues --- 0.52987 0.54886 0.55336 0.57122 0.61201 Eigenvalues --- 0.62253 0.65148 1.26440 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.28220647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36722 0.63278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 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1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 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0.00000 2.11086 A73 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A74 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09841 A75 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 -0.00000 0.00000 0.00707 D2 3.12089 0.00000 -0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 D5 -2.80442 0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 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-0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.078470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715047 2.562909 2 9 0 -3.569146 -1.141884 1.732318 3 9 0 -7.010469 -1.112028 -1.437620 4 8 0 -0.873476 0.289520 -1.258824 5 7 0 -2.130155 2.040756 0.730031 6 7 0 1.550130 -1.017928 0.230151 7 7 0 -1.822763 2.742862 -0.383045 8 7 0 -3.484060 3.761745 0.750015 9 7 0 8.660231 0.931269 -1.670426 10 6 0 -1.561190 -0.210098 -0.138944 11 6 0 -0.886812 -1.562556 0.256368 12 6 0 -1.437740 0.801626 1.025179 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805410 -2.514201 -0.940374 15 6 0 0.478306 -1.383659 0.866440 16 6 0 -3.968969 -0.907074 0.462170 17 6 0 -3.519360 -0.243089 -1.770074 18 6 0 2.652040 -0.968858 1.055484 19 6 0 -5.304214 -1.134352 0.171264 20 6 0 -4.851053 -0.457125 -2.113407 21 6 0 -3.121534 2.659971 1.389428 22 6 0 2.404128 -1.316503 2.361231 23 6 0 -5.722503 -0.899729 -1.130315 24 6 0 3.948664 -0.565586 0.491680 25 6 0 -2.664985 3.762546 -0.327569 26 6 0 5.114087 -0.524627 1.273145 27 6 0 4.033017 -0.209917 -0.863085 28 6 0 6.325905 -0.140939 0.723246 29 6 0 5.239891 0.175410 -1.424864 30 6 0 6.396330 0.212361 -0.632987 31 6 0 7.644073 0.608574 -1.204824 32 1 0 -1.527243 -2.012059 1.021197 33 1 0 -0.379685 1.026514 1.181826 34 1 0 -1.858867 0.401625 1.947329 35 1 0 -0.152154 -2.101182 -1.710363 36 1 0 -1.796917 -2.678406 -1.369964 37 1 0 -0.404158 -3.480212 -0.623012 38 1 0 -1.071867 1.244832 -1.315721 39 1 0 -2.815573 0.094668 -2.522318 40 1 0 -5.989143 -1.481709 0.935501 41 1 0 -5.210966 -0.286999 -3.121827 42 1 0 -3.534971 2.283556 2.314769 43 1 0 3.087243 -1.361437 3.197305 44 1 0 -2.679221 4.528688 -1.090749 45 1 0 5.081689 -0.795765 2.323090 46 1 0 3.134174 -0.240043 -1.468328 47 1 0 7.219926 -0.113502 1.336932 48 1 0 5.293129 0.448554 -2.473432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076309 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336559 8.722051 3.130548 4.811437 7 N 5.931101 4.755614 6.548634 2.772548 1.351436 8 N 7.156887 5.001773 6.401170 4.786118 2.189809 9 N 9.352730 12.862126 15.805066 9.564143 11.109707 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672959 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959659 3.843440 6.110974 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140699 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141068 5.200817 6.618298 25 C 7.073234 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717246 12.437771 6.551688 7.704233 27 C 4.977126 8.086875 11.095155 4.947698 6.751906 28 C 6.077595 9.996606 13.545155 7.479637 8.732971 29 C 6.294649 9.449983 12.317832 6.116685 7.901940 30 C 6.767109 10.331474 13.496062 7.297102 8.826199 31 C 8.191692 11.722934 14.757042 8.523693 10.066297 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271532 3.895850 7.443262 2.596875 2.072908 34 H 3.416546 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934645 2.537647 5.198429 36 H 4.784299 3.889197 5.444194 3.110254 5.176052 37 H 3.821157 4.586121 7.065071 3.851675 5.940613 38 H 5.208550 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867151 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186278 6.699522 44 H 8.006414 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677888 12.667409 7.033629 7.911661 46 H 4.909590 7.482777 10.182096 4.047911 6.143939 47 H 6.775667 10.845182 14.532699 8.509026 9.614217 48 H 7.118504 9.937693 12.445354 6.287096 8.240293 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613481 10.715988 12.702517 0.000000 10 C 3.235605 2.974555 4.501468 10.398347 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587508 2.428937 3.609079 10.452374 1.547258 13 C 4.676024 3.424880 4.416610 11.840959 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702751 12.939249 2.577695 17 C 5.504635 3.703808 4.731892 12.236482 2.548745 18 C 1.377602 5.989165 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255443 14.236023 3.867907 20 C 6.839731 4.733351 5.278895 13.589654 3.844831 21 C 6.057665 2.198939 1.324455 12.294759 3.606645 22 C 2.315159 6.471175 7.940741 7.774675 4.816509 23 C 7.399732 5.388400 5.502328 14.508870 4.333005 24 C 2.454786 6.709720 8.604528 5.395753 5.557207 25 C 6.397748 1.323696 1.353540 11.750742 4.127450 26 C 3.746061 7.844702 9.621579 4.833155 6.830246 27 C 2.830684 6.575675 8.653475 4.833759 5.640880 28 C 4.880602 8.714412 10.557796 3.511179 7.934382 29 C 4.216332 7.586717 9.679835 3.511461 6.932309 30 C 5.073881 8.603453 10.589283 2.591980 7.984026 31 C 6.468446 9.739173 11.730269 1.163398 9.302860 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968100 2.734437 4.159939 9.479689 2.160925 34 H 4.072480 3.303534 3.919849 11.136432 2.194391 35 H 2.799430 5.293153 7.178368 9.319630 2.833892 36 H 4.064515 5.510429 6.986867 11.066706 2.768307 37 H 3.257296 6.387228 7.988551 10.135157 3.502384 38 H 3.792713 1.917766 4.052258 9.743607 1.934183 39 H 5.279519 3.546138 4.960090 11.537752 2.710504 40 H 7.586386 6.078181 5.814092 15.073735 4.730559 41 H 7.581717 5.306685 5.862227 14.000031 4.714273 42 H 6.411215 3.228129 2.153158 12.900908 4.016818 43 H 3.359273 7.332962 8.684368 7.746580 5.836443 44 H 7.099093 2.103221 2.150437 11.910525 4.961049 45 H 4.111162 8.216843 9.829421 5.633541 7.108619 46 H 2.449312 5.886152 8.045891 5.652444 4.880021 47 H 5.847182 9.637809 11.399005 3.494314 8.904805 48 H 4.844581 7.763342 9.920024 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128985 5.439054 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532323 24 C 4.942787 5.582762 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689310 8.338098 6.625596 4.732210 27 C 5.223746 5.875196 7.086103 5.359671 4.123699 28 C 7.366291 7.826478 9.445892 7.697770 5.979905 29 C 6.586619 7.140420 8.356271 6.634335 5.509397 30 C 7.548870 8.029283 9.459571 7.706730 6.310196 31 C 8.923278 9.353582 10.760036 9.011960 7.720579 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465569 7.199424 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836606 8.595475 6.947025 4.864009 46 H 4.570771 5.310842 6.255371 4.579394 3.716536 47 H 8.305816 8.711476 10.422782 8.680755 6.876344 48 H 7.048974 7.594045 8.615165 6.951285 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827450 4.543667 4.997738 22 C 6.662614 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809668 1.470285 9.275878 9.177868 25 C 4.912169 4.342337 7.250502 5.585156 5.076784 26 C 9.127204 9.158431 2.511253 10.494137 10.525081 27 C 8.140890 7.606715 2.482740 9.439721 8.975027 28 C 10.326642 10.156590 3.780624 11.685513 11.535639 29 C 9.462334 8.776034 3.762771 10.744359 10.134167 30 C 10.482935 9.991061 4.273865 11.805219 11.364131 31 C 11.829573 11.210132 5.702427 13.137334 12.573362 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169418 5.116660 35 H 4.551249 3.846316 4.098240 5.569471 4.994499 36 H 3.348453 3.009595 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714915 4.803137 7.102330 4.405329 5.371419 43 H 7.581394 8.341028 2.220567 8.923287 9.593643 44 H 5.798492 4.892563 7.953092 6.368146 5.533626 45 H 9.240661 9.541356 2.745902 10.611879 10.883775 46 H 7.390967 6.660373 2.670815 8.642595 8.014182 47 H 11.251059 11.180453 4.655795 12.619628 12.559119 48 H 9.810297 8.867527 4.630082 11.036471 10.190893 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077954 8.854757 0.000000 24 C 7.822906 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632905 7.946336 0.000000 26 C 8.830665 3.025703 11.106260 1.403773 9.025304 27 C 8.031043 3.778098 9.783528 1.403212 7.805797 28 C 9.876385 4.409680 12.213745 2.425948 9.857865 29 C 9.165517 4.960027 11.018927 2.426825 8.749781 30 C 10.033478 5.219238 12.179909 2.803774 9.736762 31 C 11.262178 6.624175 13.451613 4.232355 10.816367 32 H 4.950276 4.211314 4.844222 5.688429 6.038186 33 H 3.198283 3.824963 6.132056 4.663227 3.871271 34 H 2.646830 4.614803 5.108140 6.064802 4.137726 35 H 6.410499 4.871158 5.727890 4.901403 6.527614 36 H 6.153627 5.781467 4.316405 6.398548 6.582248 37 H 7.009700 4.633985 5.933046 5.355805 7.593166 38 H 3.677171 5.671239 5.124640 5.634717 3.139005 39 H 4.687873 7.285996 3.372942 7.434718 4.277023 40 H 5.057939 8.515104 2.162728 9.989808 6.336211 41 H 5.779428 9.439993 2.145514 9.850577 5.539739 42 H 1.081145 6.945176 5.175635 8.212554 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471604 44 H 3.136721 8.480734 6.223411 8.507911 1.081489 45 H 8.950234 2.727995 11.343164 2.165823 9.370974 46 H 7.463962 4.044411 8.887641 2.147325 7.138088 47 H 10.707039 5.068364 13.198937 3.408810 10.747362 48 H 9.519380 5.902180 11.178818 3.409979 8.883628 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709283 5.018203 6.821890 6.252907 7.061924 34 H 7.066439 6.556425 8.293566 7.862265 8.651135 35 H 6.254610 4.670163 7.192375 5.859908 7.028219 36 H 7.706281 6.351259 8.763589 7.593677 8.719459 37 H 6.540790 5.517335 7.632621 6.772136 7.738336 38 H 6.935362 5.327383 7.797741 6.402644 7.570078 39 H 8.812978 7.053298 9.703392 8.130278 9.404392 40 H 11.149517 10.261386 12.389637 11.593471 12.598808 41 H 11.224036 9.516253 12.161633 10.597826 11.881625 42 H 9.152982 8.578496 10.278521 9.768691 10.564556 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584343 8.219509 10.304769 9.042952 10.060111 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381615 3.252018 0.000000 34 H 10.014228 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527125 1.776036 37 H 9.046033 2.473907 4.854752 4.877653 1.774137 38 H 8.739836 4.034339 2.600869 3.460905 3.492481 39 H 10.554814 4.319097 4.530185 4.581185 3.546101 40 H 13.957609 4.494126 6.149624 4.650798 6.438539 41 H 13.028008 5.806057 6.602123 6.116136 5.556534 42 H 11.839093 4.914938 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667339 5.397669 5.926730 44 H 11.043129 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844872 5.869394 7.053103 6.735426 46 H 4.596605 5.573741 4.579813 6.083495 3.784491 47 H 2.676157 8.956404 7.686208 9.113859 8.220976 48 H 2.676175 8.048883 6.773165 8.408114 6.060902 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412316 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420214 7.187041 4.508468 5.357814 4.701335 43 H 6.815377 5.592309 6.667701 8.347309 9.354732 44 H 7.266266 8.338895 3.663046 4.661385 7.154449 45 H 8.031077 6.780877 7.434462 9.307932 11.178517 46 H 5.501904 4.871658 4.463062 6.051646 9.516041 47 H 9.757534 8.561704 8.811099 10.753994 13.285806 48 H 7.827149 7.163682 6.518245 8.116568 11.943048 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610424 0.000000 44 H 5.807397 4.167790 9.291559 0.000000 45 H 11.655244 9.150361 2.249900 10.011783 0.000000 46 H 8.507504 8.072042 4.798736 7.528540 4.298429 47 H 13.207487 11.062091 4.700787 11.199851 2.451540 48 H 10.549761 10.209282 6.348170 9.061879 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366468934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3492. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2528 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2229. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3447 3143. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000003146 -0.000002104 2 9 0.000000309 -0.000002325 -0.000000774 3 9 -0.000000176 0.000001406 -0.000000205 4 8 -0.000000206 0.000001490 0.000000602 5 7 0.000000036 -0.000001011 0.000002900 6 7 0.000000103 -0.000000222 -0.000001381 7 7 -0.000000228 0.000000327 0.000003828 8 7 -0.000000087 -0.000001051 0.000005246 9 7 -0.000000297 0.000002453 -0.000000034 10 6 -0.000000020 0.000000082 0.000000097 11 6 0.000000108 -0.000000382 -0.000001691 12 6 0.000000088 -0.000001316 0.000001320 13 6 -0.000000057 0.000000407 0.000000005 14 6 -0.000000021 0.000001087 -0.000002867 15 6 0.000000196 -0.000001071 -0.000001640 16 6 0.000000122 -0.000000790 -0.000000386 17 6 -0.000000251 0.000001984 0.000000348 18 6 0.000000205 -0.000001204 -0.000001448 19 6 0.000000082 -0.000000489 -0.000000483 20 6 -0.000000300 0.000002342 0.000000276 21 6 0.000000124 -0.000001956 0.000003862 22 6 0.000000411 -0.000002816 -0.000001886 23 6 -0.000000114 0.000001094 -0.000000138 24 6 0.000000089 -0.000000447 -0.000001155 25 6 -0.000000219 0.000000237 0.000005133 26 6 0.000000212 -0.000001347 -0.000001292 27 6 -0.000000129 0.000001232 -0.000000758 28 6 0.000000102 -0.000000616 -0.000000977 29 6 -0.000000240 0.000001983 -0.000000470 30 6 -0.000000097 0.000001068 -0.000000579 31 6 -0.000000185 0.000001835 -0.000000295 32 1 0.000000247 -0.000001360 -0.000002130 33 1 0.000000126 -0.000001504 0.000001437 34 1 0.000000275 -0.000002516 0.000000887 35 1 -0.000000156 0.000002074 -0.000002446 36 1 -0.000000077 0.000001576 -0.000002911 37 1 0.000000074 0.000000722 -0.000004107 38 1 -0.000000256 0.000001536 0.000001808 39 1 -0.000000385 0.000002942 0.000000652 40 1 0.000000208 -0.000001465 -0.000000810 41 1 -0.000000454 0.000003567 0.000000543 42 1 0.000000225 -0.000003044 0.000003476 43 1 0.000000530 -0.000003814 -0.000002030 44 1 -0.000000387 0.000001194 0.000006090 45 1 0.000000394 -0.000002639 -0.000001634 46 1 -0.000000212 0.000001936 -0.000000648 47 1 0.000000206 -0.000001326 -0.000001104 48 1 -0.000000396 0.000003282 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000010 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 54 DE= 1.32D-11 DEPred=-8.08D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00201 0.00325 0.00365 0.00458 Eigenvalues --- 0.00535 0.00983 0.01189 0.01409 0.01509 Eigenvalues --- 0.01789 0.01810 0.01901 0.02059 0.02062 Eigenvalues --- 0.02127 0.02132 0.02157 0.02165 0.02174 Eigenvalues --- 0.02183 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02267 0.02281 0.02458 Eigenvalues --- 0.02506 0.02636 0.02975 0.03844 0.04149 Eigenvalues --- 0.04750 0.04936 0.05177 0.05566 0.05597 Eigenvalues --- 0.05681 0.05878 0.05964 0.06218 0.06748 Eigenvalues --- 0.07344 0.07964 0.08842 0.09323 0.12386 Eigenvalues --- 0.14020 0.14617 0.15180 0.15920 0.16001 Eigenvalues --- 0.16005 0.16007 0.16009 0.16027 0.16042 Eigenvalues --- 0.16055 0.16104 0.16280 0.16516 0.17346 Eigenvalues --- 0.18118 0.18604 0.19476 0.20763 0.21969 Eigenvalues --- 0.22474 0.22739 0.23158 0.23687 0.23912 Eigenvalues --- 0.24193 0.24424 0.24698 0.24959 0.25009 Eigenvalues --- 0.25201 0.25650 0.25897 0.26387 0.26826 Eigenvalues --- 0.28042 0.29227 0.29359 0.30729 0.31734 Eigenvalues --- 0.32240 0.32942 0.33467 0.34333 0.34449 Eigenvalues --- 0.34521 0.34541 0.34687 0.34857 0.35128 Eigenvalues --- 0.35406 0.35430 0.35456 0.35485 0.35533 Eigenvalues --- 0.35563 0.35623 0.35932 0.36021 0.36246 Eigenvalues --- 0.37906 0.41219 0.41363 0.41837 0.42382 Eigenvalues --- 0.42788 0.43232 0.43864 0.45545 0.45981 Eigenvalues --- 0.46636 0.46931 0.47201 0.47540 0.47683 Eigenvalues --- 0.47829 0.48398 0.49864 0.51847 0.52080 Eigenvalues --- 0.52997 0.55097 0.55703 0.57417 0.61198 Eigenvalues --- 0.62250 0.65316 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.58891993D-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: 0.84919 0.15081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.184989D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715056 2.562907 2 9 0 -3.569144 -1.141880 1.732320 3 9 0 -7.010472 -1.112024 -1.437613 4 8 0 -0.873476 0.289515 -1.258827 5 7 0 -2.130150 2.040756 0.730027 6 7 0 1.550129 -1.017930 0.230151 7 7 0 -1.822759 2.742859 -0.383051 8 7 0 -3.484050 3.761748 0.750012 9 7 0 8.660227 0.931284 -1.670420 10 6 0 -1.561190 -0.210100 -0.138946 11 6 0 -0.886813 -1.562559 0.256367 12 6 0 -1.437736 0.801625 1.025175 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805412 -2.514205 -0.940375 15 6 0 0.478305 -1.383664 0.866439 16 6 0 -3.968969 -0.907072 0.462172 17 6 0 -3.519361 -0.243092 -1.770073 18 6 0 2.652039 -0.968862 1.055484 19 6 0 -5.304215 -1.134348 0.171268 20 6 0 -4.851056 -0.457126 -2.113404 21 6 0 -3.121525 2.659974 1.389425 22 6 0 2.404127 -1.316512 2.361230 23 6 0 -5.722505 -0.899727 -1.130310 24 6 0 3.948662 -0.565587 0.491681 25 6 0 -2.664979 3.762545 -0.327575 26 6 0 5.114086 -0.524630 1.273146 27 6 0 4.033014 -0.209912 -0.863082 28 6 0 6.325903 -0.140937 0.723248 29 6 0 5.239887 0.175419 -1.424860 30 6 0 6.396327 0.212368 -0.632984 31 6 0 7.644069 0.608585 -1.204819 32 1 0 -1.527244 -2.012061 1.021196 33 1 0 -0.379681 1.026511 1.181820 34 1 0 -1.858863 0.401626 1.947327 35 1 0 -0.152155 -2.101187 -1.710364 36 1 0 -1.796919 -2.678408 -1.369965 37 1 0 -0.404162 -3.480216 -0.623012 38 1 0 -1.071866 1.244827 -1.315726 39 1 0 -2.815576 0.094663 -2.522319 40 1 0 -5.989143 -1.481702 0.935507 41 1 0 -5.210970 -0.287001 -3.121825 42 1 0 -3.534961 2.283561 2.314768 43 1 0 3.087242 -1.361448 3.197304 44 1 0 -2.679215 4.528685 -1.090756 45 1 0 5.081688 -0.795771 2.323090 46 1 0 3.134171 -0.240037 -1.468326 47 1 0 7.219924 -0.113502 1.336934 48 1 0 5.293125 0.448567 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076313 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130548 4.811433 7 N 5.931106 4.755613 6.548633 2.772547 1.351436 8 N 7.156892 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862122 15.805066 9.564140 11.109694 10 C 3.861738 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672963 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916033 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401001 5.659775 19 C 6.536646 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661314 21 C 5.959662 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140702 5.872966 23 C 7.497745 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641251 11.141068 5.200817 6.618291 25 C 7.073239 5.395745 6.623965 4.017294 2.090244 26 C 4.702504 8.717243 12.437771 6.551688 7.704228 27 C 4.977126 8.086871 11.095156 4.947695 6.751895 28 C 6.077595 9.996603 13.545155 7.479637 8.732963 29 C 6.294649 9.449979 12.317832 6.116682 7.901928 30 C 6.767109 10.331470 13.496062 7.297100 8.826188 31 C 8.191692 11.722929 14.757041 8.523691 10.066285 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271538 3.895850 7.443262 2.596875 2.072908 34 H 3.416549 2.313807 6.347285 3.356036 2.059651 35 H 4.384788 4.944508 6.934648 2.537646 5.198428 36 H 4.784298 3.889200 5.444196 3.110252 5.176052 37 H 3.821154 4.586123 7.065072 3.851674 5.940613 38 H 5.208554 4.606881 6.390355 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195107 2.599123 4.755731 5.454050 42 H 5.867153 3.474775 6.139181 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186281 6.699524 44 H 8.006419 6.396643 7.120232 4.610803 3.131536 45 H 4.433273 8.677886 12.667409 7.033630 7.911658 46 H 4.909589 7.482773 10.182097 4.047907 6.143927 47 H 6.775667 10.845178 14.532699 8.509026 9.614210 48 H 7.118504 9.937688 12.445354 6.287091 8.240278 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613481 10.715975 12.702499 0.000000 10 C 3.235603 2.974554 4.501468 10.398343 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587503 2.428937 3.609079 10.452364 1.547258 13 C 4.676023 3.424879 4.416612 11.840956 1.535096 14 C 3.026144 5.383523 7.029943 10.099638 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317709 4.702752 12.939246 2.577695 17 C 5.504635 3.703808 4.731894 12.236481 2.548745 18 C 1.377602 5.989163 7.753939 6.865816 4.444511 19 C 6.855585 5.240280 5.255445 14.236021 3.867907 20 C 6.839731 4.733350 5.278897 13.589654 3.844831 21 C 6.057660 2.198939 1.324455 12.294743 3.606646 22 C 2.315159 6.471177 7.940742 7.774675 4.816509 23 C 7.399732 5.388399 5.502330 14.508870 4.333005 24 C 2.454786 6.709715 8.604520 5.395753 5.557205 25 C 6.397744 1.323696 1.353540 11.750726 4.127450 26 C 3.746061 7.844698 9.621572 4.833155 6.830244 27 C 2.830683 6.575665 8.653462 4.833759 5.640877 28 C 4.880602 8.714406 10.557786 3.511179 7.934380 29 C 4.216332 7.586705 9.679820 3.511461 6.932305 30 C 5.073881 8.603443 10.589269 2.591980 7.984023 31 C 6.468446 9.739162 11.730253 1.163398 9.302856 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968094 2.734437 4.159938 9.479677 2.160925 34 H 4.072476 3.303534 3.919849 11.136421 2.194391 35 H 2.799431 5.293152 7.178369 9.319633 2.833892 36 H 4.064516 5.510427 6.986868 11.066709 2.768306 37 H 3.257299 6.387227 7.988552 10.135164 3.502384 38 H 3.792712 1.917765 4.052258 9.743601 1.934183 39 H 5.279520 3.546138 4.960093 11.537752 2.710504 40 H 7.586385 6.078180 5.814092 15.073732 4.730559 41 H 7.581718 5.306685 5.862230 14.000032 4.714273 42 H 6.411210 3.228129 2.153158 12.900891 4.016819 43 H 3.359273 7.332966 8.684369 7.746581 5.836445 44 H 7.099090 2.103221 2.150437 11.910510 4.961049 45 H 4.111162 8.216842 9.829417 5.633541 7.108619 46 H 2.449312 5.886140 8.045878 5.652444 4.880017 47 H 5.847182 9.637804 11.398996 3.494314 8.904803 48 H 4.844581 7.763327 9.920006 3.495027 7.270851 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128987 5.439053 22 C 3.914240 4.586006 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582756 7.054375 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689306 8.338097 6.625597 4.732210 27 C 5.223745 5.875188 7.086101 5.359674 4.123699 28 C 7.366291 7.826472 9.445891 7.697772 5.979905 29 C 6.586619 7.140410 8.356268 6.634338 5.509397 30 C 7.548870 8.029275 9.459569 7.706733 6.310196 31 C 8.923277 9.353573 10.760033 9.011963 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828883 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947997 5.465570 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836603 8.595475 6.947026 4.864009 46 H 4.570770 5.310832 6.255368 4.579398 3.716535 47 H 8.305816 8.711471 10.422781 8.680756 6.876344 48 H 7.048974 7.594034 8.615162 6.951289 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827445 4.543668 4.997740 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925046 7.809668 1.470285 9.275876 9.177869 25 C 4.912169 4.342337 7.250499 5.585156 5.076784 26 C 9.127202 9.158431 2.511254 10.494135 10.525081 27 C 8.140888 7.606715 2.482739 9.439720 8.975028 28 C 10.326640 10.156590 3.780624 11.685511 11.535639 29 C 9.462331 8.776033 3.762771 10.744357 10.134167 30 C 10.482932 9.991060 4.273865 11.805217 11.364132 31 C 11.829570 11.210132 5.702427 13.137332 12.573362 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631639 5.471888 5.749163 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551251 3.846318 4.098241 5.569474 4.994502 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579893 38 H 4.023032 2.900098 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714918 4.803140 7.102325 4.405332 5.371423 43 H 7.581393 8.341029 2.220567 8.923285 9.593644 44 H 5.798492 4.892563 7.953090 6.368145 5.533626 45 H 9.240660 9.541357 2.745902 10.611878 10.883775 46 H 7.390964 6.660372 2.670815 8.642593 8.014182 47 H 11.251057 11.180453 4.655795 12.619626 12.559119 48 H 9.810294 8.867526 4.630082 11.036469 10.190893 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822898 2.538640 9.811930 0.000000 25 C 2.090977 7.663049 5.632905 7.946329 0.000000 26 C 8.830657 3.025704 11.106259 1.403773 9.025299 27 C 8.031032 3.778098 9.783527 1.403212 7.805786 28 C 9.876375 4.409681 12.213745 2.425948 9.857857 29 C 9.165502 4.960027 11.018926 2.426825 8.749767 30 C 10.033465 5.219239 12.179908 2.803774 9.736750 31 C 11.262163 6.624176 13.451612 4.232355 10.816353 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824964 6.132056 4.663220 3.871271 34 H 2.646830 4.614802 5.108140 6.064796 4.137726 35 H 6.410500 4.871157 5.727894 4.901405 6.527614 36 H 6.153629 5.781467 4.316407 6.398550 6.582248 37 H 7.009701 4.633984 5.933047 5.355809 7.593166 38 H 3.677171 5.671242 5.124639 5.634716 3.139005 39 H 4.687875 7.285998 3.372942 7.434718 4.277024 40 H 5.057940 8.515102 2.162728 9.989806 6.336211 41 H 5.779431 9.439993 2.145514 9.850578 5.539740 42 H 1.081145 6.945174 5.175639 8.212545 3.150593 43 H 7.615054 1.080595 9.826142 2.948870 8.471607 44 H 3.136721 8.480737 6.223411 8.507906 1.081489 45 H 8.950230 2.727996 11.343164 2.165823 9.370972 46 H 7.463949 4.044411 8.887641 2.147325 7.138075 47 H 10.707030 5.068365 13.198936 3.408810 10.747355 48 H 9.519364 5.902180 11.178817 3.409979 8.883611 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709278 5.018192 6.821882 6.252894 7.061914 34 H 7.066433 6.556416 8.293559 7.862256 8.651126 35 H 6.254611 4.670166 7.192376 5.859912 7.028222 36 H 7.706282 6.351261 8.763591 7.593680 8.719461 37 H 6.540793 5.517341 7.632626 6.772143 7.738341 38 H 6.935362 5.327378 7.797740 6.402638 7.570074 39 H 8.812980 7.053298 9.703393 8.130278 9.404392 40 H 11.149515 10.261384 12.389635 11.593468 12.598806 41 H 11.224037 9.516254 12.161634 10.597827 11.881626 42 H 9.152973 8.578484 10.278509 9.768677 10.564542 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584339 8.219498 10.304762 9.042938 10.060099 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381604 3.252019 0.000000 34 H 10.014219 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266028 4.749276 0.000000 36 H 9.998193 2.496876 4.716630 4.527126 1.776036 37 H 9.046039 2.473906 4.854752 4.877653 1.774137 38 H 8.739831 4.034339 2.600869 3.460905 3.492480 39 H 10.554814 4.319095 4.530185 4.581186 3.546102 40 H 13.957607 4.494126 6.149624 4.650798 6.438542 41 H 13.028009 5.806056 6.602123 6.116136 5.556536 42 H 11.839077 4.914939 3.580438 2.546762 6.846246 43 H 6.635088 5.143173 4.667342 5.397669 5.926729 44 H 11.043115 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844872 5.869392 7.053099 6.735427 46 H 4.596605 5.573740 4.579801 6.083486 3.784495 47 H 2.676157 8.956404 7.686201 9.113852 8.220977 48 H 2.676175 8.048883 6.773151 8.408103 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412315 0.000000 40 H 4.931739 6.133112 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357817 4.701338 43 H 6.815377 5.592307 6.667705 8.347311 9.354729 44 H 7.266265 8.338894 3.663046 4.661386 7.154448 45 H 8.031078 6.780879 7.434464 9.307934 11.178515 46 H 5.501907 4.871665 4.463055 6.051645 9.516040 47 H 9.757536 8.561708 8.811098 10.753996 13.285803 48 H 7.827153 7.163690 6.518237 8.116567 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485521 7.610423 0.000000 44 H 5.807397 4.167790 9.291563 0.000000 45 H 11.655245 9.150355 2.249901 10.011783 0.000000 46 H 8.507505 8.072030 4.798735 7.528527 4.298429 47 H 13.207488 11.062080 4.700788 11.199845 2.451540 48 H 10.549762 10.209266 6.348170 9.061862 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367783319 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2310 1790. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1627 758. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000514 -0.000003133 -0.000002081 2 9 0.000000303 -0.000002325 -0.000000797 3 9 -0.000000184 0.000001400 -0.000000213 4 8 -0.000000223 0.000001512 0.000000607 5 7 0.000000068 -0.000000956 0.000002766 6 7 0.000000146 -0.000000218 -0.000001428 7 7 -0.000000284 0.000000252 0.000004030 8 7 -0.000000195 -0.000000938 0.000005222 9 7 -0.000000273 0.000002449 -0.000000045 10 6 -0.000000034 0.000000123 0.000000087 11 6 0.000000095 -0.000000397 -0.000001702 12 6 0.000000036 -0.000001221 0.000001328 13 6 -0.000000070 0.000000381 0.000000032 14 6 -0.000000025 0.000001085 -0.000002862 15 6 0.000000152 -0.000001085 -0.000001629 16 6 0.000000148 -0.000000784 -0.000000396 17 6 -0.000000242 0.000001988 0.000000360 18 6 0.000000214 -0.000001217 -0.000001378 19 6 0.000000089 -0.000000496 -0.000000488 20 6 -0.000000295 0.000002347 0.000000267 21 6 0.000000258 -0.000002118 0.000003862 22 6 0.000000398 -0.000002800 -0.000001914 23 6 -0.000000110 0.000001089 -0.000000117 24 6 0.000000083 -0.000000445 -0.000001149 25 6 -0.000000142 0.000000217 0.000005068 26 6 0.000000222 -0.000001338 -0.000001298 27 6 -0.000000127 0.000001227 -0.000000738 28 6 0.000000113 -0.000000604 -0.000001020 29 6 -0.000000200 0.000001987 -0.000000472 30 6 -0.000000080 0.000001059 -0.000000564 31 6 -0.000000259 0.000001819 -0.000000264 32 1 0.000000243 -0.000001359 -0.000002126 33 1 0.000000123 -0.000001522 0.000001439 34 1 0.000000284 -0.000002526 0.000000886 35 1 -0.000000150 0.000002080 -0.000002453 36 1 -0.000000079 0.000001577 -0.000002910 37 1 0.000000078 0.000000720 -0.000004103 38 1 -0.000000240 0.000001515 0.000001800 39 1 -0.000000388 0.000002949 0.000000652 40 1 0.000000209 -0.000001469 -0.000000813 41 1 -0.000000455 0.000003568 0.000000544 42 1 0.000000197 -0.000003044 0.000003491 43 1 0.000000522 -0.000003806 -0.000002049 44 1 -0.000000398 0.000001212 0.000006094 45 1 0.000000375 -0.000002635 -0.000001634 46 1 -0.000000215 0.000001932 -0.000000659 47 1 0.000000196 -0.000001320 -0.000001111 48 1 -0.000000395 0.000003268 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000028 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 55 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00222 0.00305 0.00329 0.00452 Eigenvalues --- 0.00535 0.00992 0.01228 0.01407 0.01509 Eigenvalues --- 0.01788 0.01804 0.01904 0.02060 0.02063 Eigenvalues --- 0.02127 0.02132 0.02158 0.02165 0.02174 Eigenvalues --- 0.02182 0.02188 0.02203 0.02211 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02279 0.02460 Eigenvalues --- 0.02507 0.02640 0.02972 0.03850 0.04217 Eigenvalues --- 0.04749 0.04948 0.05176 0.05568 0.05597 Eigenvalues --- 0.05681 0.05877 0.05981 0.06241 0.06756 Eigenvalues --- 0.07336 0.07920 0.08829 0.09336 0.12372 Eigenvalues --- 0.13853 0.14752 0.15389 0.15944 0.16000 Eigenvalues --- 0.16004 0.16007 0.16009 0.16027 0.16038 Eigenvalues --- 0.16071 0.16103 0.16292 0.16538 0.17345 Eigenvalues --- 0.18100 0.18653 0.19742 0.20705 0.21987 Eigenvalues --- 0.22479 0.22822 0.23084 0.23627 0.23915 Eigenvalues --- 0.24212 0.24414 0.24697 0.24961 0.25008 Eigenvalues --- 0.25205 0.25629 0.25897 0.26387 0.26873 Eigenvalues --- 0.28059 0.29251 0.29331 0.30727 0.31632 Eigenvalues --- 0.32387 0.33021 0.33328 0.34358 0.34447 Eigenvalues --- 0.34527 0.34547 0.34692 0.34849 0.35153 Eigenvalues --- 0.35406 0.35430 0.35463 0.35488 0.35531 Eigenvalues --- 0.35574 0.35627 0.35944 0.36034 0.36307 Eigenvalues --- 0.37932 0.41108 0.41300 0.41911 0.42509 Eigenvalues --- 0.42829 0.43258 0.43897 0.45582 0.46040 Eigenvalues --- 0.46650 0.46851 0.47241 0.47561 0.47699 Eigenvalues --- 0.47929 0.48408 0.49825 0.51731 0.52250 Eigenvalues --- 0.52988 0.55049 0.55699 0.57427 0.61229 Eigenvalues --- 0.62246 0.65334 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.04373245D-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= 3.83367802D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 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0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 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-3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97539 0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06329 D57 -1.07242 -0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 0.00000 0.00000 3.10755 D59 1.01964 -0.00000 0.00000 0.00000 0.00000 1.01965 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11779 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06217 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92810 -0.00000 0.00000 -0.00003 -0.00003 1.92807 D64 -1.24483 -0.00000 0.00000 -0.00003 -0.00003 -1.24485 D65 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0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-8.068954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715016 2.562905 2 9 0 -3.569150 -1.141915 1.732302 3 9 0 -7.010461 -1.112037 -1.437649 4 8 0 -0.873477 0.289553 -1.258807 5 7 0 -2.130179 2.040752 0.730066 6 7 0 1.550136 -1.017921 0.230141 7 7 0 -1.822784 2.742878 -0.382997 8 7 0 -3.484095 3.761733 0.750068 9 7 0 8.660259 0.931192 -1.670446 10 6 0 -1.561194 -0.210085 -0.138938 11 6 0 -0.886807 -1.562543 0.256359 12 6 0 -1.437757 0.801624 1.025200 13 6 0 -3.038174 -0.457742 -0.476162 14 6 0 -0.805400 -2.514175 -0.940394 15 6 0 0.478310 -1.383645 0.866433 16 6 0 -3.968970 -0.907089 0.462156 17 6 0 -3.519357 -0.243066 -1.770076 18 6 0 2.652044 -0.968843 1.055477 19 6 0 -5.304212 -1.134373 0.171241 20 6 0 -4.851048 -0.457106 -2.113418 21 6 0 -3.121566 2.659951 1.389466 22 6 0 2.404128 -1.316473 2.361227 23 6 0 -5.722498 -0.899733 -1.130336 24 6 0 3.948671 -0.565583 0.491671 25 6 0 -2.665014 3.762555 -0.327511 26 6 0 5.114075 -0.524533 1.273162 27 6 0 4.033049 -0.210023 -0.863121 28 6 0 6.325897 -0.140864 0.723260 29 6 0 5.239928 0.175283 -1.424903 30 6 0 6.396347 0.212324 -0.633002 31 6 0 7.644096 0.608515 -1.204841 32 1 0 -1.527235 -2.012059 1.021184 33 1 0 -0.379705 1.026518 1.181855 34 1 0 -1.858886 0.401607 1.947342 35 1 0 -0.152143 -2.101146 -1.710376 36 1 0 -1.796905 -2.678378 -1.369987 37 1 0 -0.404146 -3.480189 -0.623041 38 1 0 -1.071874 1.244864 -1.315692 39 1 0 -2.815570 0.094709 -2.522312 40 1 0 -5.989142 -1.481748 0.935470 41 1 0 -5.210958 -0.286967 -3.121837 42 1 0 -3.535008 2.283518 2.314798 43 1 0 3.087243 -1.361404 3.197302 44 1 0 -2.679248 4.528708 -1.090679 45 1 0 5.081655 -0.795577 2.323130 46 1 0 3.134222 -0.240218 -1.468384 47 1 0 7.219903 -0.113355 1.336966 48 1 0 5.293185 0.448341 -2.473493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611295 4.273463 6.297540 0.000000 5 N 5.076284 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336567 8.722053 3.130553 4.811458 7 N 5.931073 4.755618 6.548638 2.772550 1.351436 8 N 7.156862 5.001778 6.401172 4.786120 2.189809 9 N 9.352730 12.862150 15.805076 9.564166 11.109776 10 C 3.861724 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841108 12 C 3.672937 2.969878 6.386138 2.407762 1.449825 13 C 5.017730 2.372201 4.139037 2.420102 2.919232 14 C 3.916046 4.082243 6.380912 2.822572 5.029199 15 C 1.749974 4.146094 7.839914 3.023833 4.306891 16 C 5.229521 1.352136 3.591926 3.738414 3.484638 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260295 9.979989 4.400996 5.659789 19 C 6.536648 2.333968 2.345274 4.868676 4.524179 20 C 7.405260 4.111178 2.355560 4.136294 4.661311 21 C 5.959635 3.843443 6.110972 4.205478 1.342037 22 C 1.712012 6.008832 10.154198 5.140687 5.872954 23 C 7.497747 3.590300 1.341031 4.994387 5.001230 24 C 3.979156 7.641267 11.141071 5.200822 6.618326 25 C 7.073206 5.395750 6.623969 4.017295 2.090244 26 C 4.702502 8.717245 12.437766 6.551670 7.704210 27 C 4.977128 8.086907 11.095171 4.947741 6.752008 28 C 6.077593 9.996610 13.545152 7.479629 8.732968 29 C 6.294650 9.450016 12.317848 6.116729 7.902047 30 C 6.767109 10.331494 13.496070 7.297119 8.826254 31 C 8.191692 11.722956 14.757051 8.523714 10.066361 32 H 2.767194 2.330720 6.076320 3.305023 4.107745 33 H 3.271502 3.895851 7.443262 2.596876 2.072908 34 H 3.416527 2.313808 6.347284 3.356037 2.059650 35 H 4.384796 4.944501 6.934640 2.537651 5.198433 36 H 4.784309 3.889185 5.444187 3.110256 5.176049 37 H 3.821177 4.586111 7.065063 3.851677 5.940613 38 H 5.208529 4.606883 6.390358 0.977352 2.436919 39 H 6.469767 4.494314 4.497760 2.325109 3.851598 40 H 6.938156 2.570367 2.609879 5.841436 5.228938 41 H 8.360948 5.195107 2.599123 4.755733 5.454047 42 H 5.867130 3.474775 6.139172 4.881629 2.131632 43 H 2.446142 6.819235 11.113441 6.186265 6.699508 44 H 8.006384 6.396649 7.120239 4.610804 3.131535 45 H 4.433269 8.677871 12.667394 7.033590 7.911584 46 H 4.909593 7.482823 10.182122 4.047991 6.144097 47 H 6.775665 10.845178 14.532691 8.509005 9.614184 48 H 7.118506 9.937737 12.445380 6.287162 8.240443 6 7 8 9 10 6 N 0.000000 7 N 5.088825 0.000000 8 N 6.961243 2.254297 0.000000 9 N 7.613482 10.716059 12.702605 0.000000 10 C 3.235614 2.974556 4.501468 10.398371 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587529 2.428936 3.609078 10.452426 1.547258 13 C 4.676029 3.424883 4.416612 11.840978 1.535097 14 C 3.026132 5.383527 7.029942 10.099615 2.553897 15 C 1.299012 4.887156 6.495314 8.873472 2.558826 16 C 5.525092 4.317714 4.702755 12.939269 2.577695 17 C 5.504637 3.703810 4.731890 12.236496 2.548745 18 C 1.377602 5.989170 7.753955 6.865816 4.444515 19 C 6.855590 5.240286 5.255447 14.236039 3.867906 20 C 6.839733 4.733354 5.278893 13.589665 3.844831 21 C 6.057688 2.198939 1.324455 12.294839 3.606644 22 C 2.315159 6.471157 7.940729 7.774674 4.816503 23 C 7.399735 5.388404 5.502330 14.508883 4.333005 24 C 2.454787 6.709743 8.604560 5.395752 5.557217 25 C 6.397767 1.323696 1.353540 11.750825 4.127450 26 C 3.746062 7.844669 9.621550 4.833155 6.830236 27 C 2.830685 6.575783 8.653593 4.833758 5.640922 28 C 4.880603 8.714400 10.557790 3.511179 7.934380 29 C 4.216334 7.586831 9.679964 3.511460 6.932350 30 C 5.073882 8.603507 10.589350 2.591979 7.984046 31 C 6.468447 9.739238 11.730349 1.163398 9.302882 32 H 3.329305 4.966739 6.102416 10.940412 2.143396 33 H 2.968127 2.734434 4.159938 9.479749 2.160925 34 H 4.072502 3.303533 3.919849 11.136483 2.194391 35 H 2.799418 5.293160 7.178373 9.319608 2.833894 36 H 4.064506 5.510430 6.986864 11.066686 2.768305 37 H 3.257284 6.387230 7.988551 10.135125 3.502384 38 H 3.792721 1.917768 4.052260 9.743646 1.934182 39 H 5.279520 3.546138 4.960087 11.537765 2.710504 40 H 7.586391 6.078186 5.814097 15.073752 4.730560 41 H 7.581718 5.306687 5.862224 14.000040 4.714274 42 H 6.411239 3.228129 2.153158 12.900987 4.016816 43 H 3.359273 7.332941 8.684352 7.746578 5.836437 44 H 7.099110 2.103220 2.150437 11.910612 4.961050 45 H 4.111163 8.216755 9.829327 5.633541 7.108588 46 H 2.449313 5.886326 8.046071 5.652443 4.880089 47 H 5.847183 9.637765 11.398961 3.494314 8.904791 48 H 4.844582 7.763510 9.920210 3.495026 7.270914 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505902 2.910656 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815500 4.490973 17 C 3.574602 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456673 5.914872 4.280826 2.221017 19 C 4.438923 4.407585 2.451915 4.835173 5.829493 20 C 4.749004 4.804777 2.442769 4.687727 6.175762 21 C 4.909943 2.534025 3.634217 6.128985 5.439057 22 C 3.914240 4.585998 6.197325 4.757758 2.438790 23 C 5.074066 5.089200 2.798016 5.178837 6.532325 24 C 4.942788 5.582787 7.054384 5.333761 3.585119 25 C 5.644430 3.478951 4.239369 6.575038 6.147305 26 C 6.174296 6.689295 8.338090 6.625608 4.732211 27 C 5.223747 5.875278 7.086133 5.359634 4.123701 28 C 7.366293 7.826479 9.445890 7.697775 5.979906 29 C 6.586620 7.140502 8.356303 6.634299 5.509399 30 C 7.548871 8.029327 9.459586 7.706715 6.310197 31 C 8.923279 9.353631 10.760054 9.011942 7.720581 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149899 2.577705 34 H 2.768076 1.089821 2.828882 4.236819 3.133364 35 H 2.167458 4.190734 3.543054 1.090968 2.748131 36 H 2.172180 4.239849 2.696459 1.092975 3.443038 37 H 2.164179 4.703081 4.011839 1.093115 2.718963 38 H 3.222907 2.410417 2.733133 3.787114 3.751506 39 H 3.766646 3.870780 2.131076 3.653700 4.951643 40 H 5.147964 5.092833 3.427755 5.608560 6.468564 41 H 5.633612 5.711392 3.427792 5.397045 7.033973 42 H 5.103168 2.873593 3.943452 6.408190 5.626061 43 H 4.947997 5.465559 7.199421 5.796729 3.498567 44 H 6.490817 4.461995 5.036978 7.289451 6.982577 45 H 6.362572 6.836549 8.595451 6.947056 4.864008 46 H 4.570772 5.310968 6.255420 4.579331 3.716539 47 H 8.305817 8.711455 10.422771 8.680771 6.876344 48 H 7.048976 7.594158 8.615211 6.951233 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647831 6.826177 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160892 2.425637 0.000000 21 C 3.781769 4.309112 6.827464 4.543667 4.997734 22 C 6.662615 7.301202 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925058 7.809671 1.470285 9.275885 9.177871 25 C 4.912174 4.342337 7.250509 5.585161 5.076785 26 C 9.127200 9.158420 2.511254 10.494133 10.525072 27 C 8.140919 7.606740 2.482740 9.439744 8.975047 28 C 10.326643 10.156584 3.780624 11.685513 11.535634 29 C 9.462363 8.776060 3.762772 10.744383 10.134188 30 C 10.482951 9.991072 4.273865 11.805231 11.364140 31 C 11.829591 11.210146 5.702427 13.137349 12.573372 32 H 2.737798 3.858629 4.307650 3.969671 4.826110 33 H 4.140003 4.492567 3.631657 5.471888 5.749163 34 H 2.893254 4.122131 4.798129 4.169418 5.116659 35 H 4.551245 3.846317 4.098234 5.569465 4.994498 36 H 3.348443 3.009594 5.347759 4.130440 3.848964 37 H 4.528406 4.636722 4.297043 5.490390 5.579891 38 H 4.023035 2.900099 4.938674 5.077837 4.220809 39 H 3.352756 1.084097 6.620160 3.867713 2.148224 40 H 2.152987 3.867059 8.657226 1.083441 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714914 4.803131 7.102348 4.405327 5.371413 43 H 7.581396 8.341024 2.220566 8.923290 9.593641 44 H 5.798497 4.892565 7.953095 6.368152 5.533629 45 H 9.240642 9.541332 2.745902 10.611863 10.883754 46 H 7.391010 6.660416 2.670817 8.642629 8.014215 47 H 11.251052 11.180440 4.655796 12.619621 12.559107 48 H 9.810339 8.867567 4.630083 11.036504 10.190925 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822938 2.538639 9.811935 0.000000 25 C 2.090977 7.663030 5.632909 7.946362 0.000000 26 C 8.830642 3.025701 11.106254 1.403773 9.025270 27 C 8.031153 3.778099 9.783547 1.403212 7.805914 28 C 9.876384 4.409678 12.213743 2.425948 9.857854 29 C 9.165633 4.960028 11.018948 2.426825 8.749908 30 C 10.033540 5.219237 12.179919 2.803774 9.736824 31 C 11.262251 6.624174 13.451624 4.232354 10.816442 32 H 4.950273 4.211315 4.844227 5.688429 6.038185 33 H 3.198283 3.824950 6.132056 4.663258 3.871269 34 H 2.646830 4.614801 5.108139 6.064829 4.137725 35 H 6.410502 4.871159 5.727887 4.901392 6.527619 36 H 6.153622 5.781472 4.316398 6.398540 6.582247 37 H 7.009698 4.633997 5.933040 5.355794 7.593167 38 H 3.677172 5.671223 5.124642 5.634727 3.139007 39 H 4.687868 7.285989 3.372942 7.434718 4.277021 40 H 5.057941 8.515109 2.162728 9.989817 6.336217 41 H 5.779423 9.439990 2.145514 9.850578 5.539739 42 H 1.081145 6.945173 5.175630 8.212589 3.150593 43 H 7.615043 1.080595 9.826144 2.948869 8.471583 44 H 3.136721 8.480714 6.223416 8.507935 1.081489 45 H 8.950153 2.727991 11.343147 2.165823 9.370877 46 H 7.464125 4.044414 8.887672 2.147325 7.138271 47 H 10.707005 5.068362 13.198928 3.408811 10.747313 48 H 9.519544 5.902181 11.178848 3.409979 8.883816 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394484 33 H 5.709265 5.018302 6.821890 6.253004 7.061976 34 H 7.066430 6.556499 8.293571 7.862341 8.651178 35 H 6.254619 4.670120 7.192378 5.859868 7.028201 36 H 7.706291 6.351224 8.763594 7.593643 8.719443 37 H 6.540814 5.517275 7.632634 6.772077 7.738311 38 H 6.935336 5.327452 7.797729 6.402716 7.570108 39 H 8.812965 7.053322 9.703384 8.130304 9.404401 40 H 11.149516 10.261409 12.389640 11.593494 12.598822 41 H 11.224026 9.516270 12.161626 10.597844 11.881630 42 H 9.152966 8.578601 10.278524 9.768803 10.564619 43 H 2.917313 4.325189 4.254348 5.325433 5.300756 44 H 9.584303 8.219628 10.304753 9.043084 10.060173 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381672 3.252013 0.000000 34 H 10.014276 2.606443 1.778893 0.000000 35 H 8.269170 3.059450 4.266036 4.749278 0.000000 36 H 9.998172 2.496878 4.716631 4.527121 1.776036 37 H 9.046004 2.473905 4.854755 4.877651 1.774137 38 H 8.739872 4.034339 2.600869 3.460905 3.492486 39 H 10.554825 4.319102 4.530183 4.581183 3.546104 40 H 13.957625 4.494128 6.149625 4.650798 6.438533 41 H 13.028015 5.806064 6.602122 6.116135 5.556534 42 H 11.839166 4.914934 3.580439 2.546762 6.846245 43 H 6.635085 5.143175 4.667324 5.397666 5.926731 44 H 11.043206 6.969127 4.766304 5.189945 7.122166 45 H 4.580846 6.844876 5.869326 7.053054 6.735453 46 H 4.596604 5.573737 4.579963 6.083605 3.784416 47 H 2.676157 8.956406 7.686182 9.113844 8.220990 48 H 2.676175 8.048880 6.773296 8.408215 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822006 0.000000 39 H 3.171048 4.711909 2.412315 0.000000 40 H 4.931724 6.133099 6.056539 4.951063 0.000000 41 H 4.521459 6.288568 4.768720 2.498598 4.300559 42 H 6.420207 7.187038 4.508469 5.357808 4.701335 43 H 6.815383 5.592322 6.667683 8.347301 9.354738 44 H 7.266267 8.338897 3.663048 4.661384 7.154457 45 H 8.031105 6.780935 7.434402 9.307904 11.178505 46 H 5.501847 4.871556 4.463185 6.051691 9.516074 47 H 9.757549 8.561736 8.811067 10.753977 13.285803 48 H 7.827099 7.163596 6.518353 8.116610 11.943081 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485517 7.610419 0.000000 44 H 5.807399 4.167790 9.291535 0.000000 45 H 11.655224 9.150288 2.249893 10.011679 0.000000 46 H 8.507533 8.072195 4.798738 7.528728 4.298429 47 H 13.207474 11.062064 4.700782 11.199795 2.451540 48 H 10.549790 10.209437 6.348170 9.062079 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3356060367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1641 1444. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000002941 -0.000002003 2 9 0.000000341 -0.000002347 -0.000000660 3 9 -0.000000289 0.000001407 -0.000000257 4 8 -0.000000323 0.000001586 0.000000707 5 7 -0.000000056 -0.000000733 0.000003095 6 7 -0.000000236 -0.000000275 -0.000001197 7 7 -0.000000504 0.000000468 0.000003545 8 7 -0.000000081 -0.000001390 0.000005158 9 7 -0.000000406 0.000002428 0.000000061 10 6 -0.000000012 -0.000000264 0.000000087 11 6 0.000000169 -0.000000245 -0.000001783 12 6 0.000000194 -0.000001700 0.000001263 13 6 0.000000106 0.000000501 0.000000168 14 6 -0.000000063 0.000001271 -0.000002656 15 6 0.000000287 -0.000001163 -0.000001998 16 6 0.000000374 -0.000000689 -0.000000527 17 6 -0.000000200 0.000001993 0.000000381 18 6 0.000000539 -0.000000921 -0.000001505 19 6 -0.000000358 -0.000000497 -0.000000820 20 6 -0.000000285 0.000002353 0.000000221 21 6 0.000000044 -0.000001913 0.000004044 22 6 0.000000327 -0.000003064 -0.000001969 23 6 0.000000096 0.000001030 0.000000205 24 6 -0.000000027 -0.000000462 -0.000001253 25 6 0.000000118 0.000000449 0.000005002 26 6 -0.000000010 -0.000001374 -0.000001431 27 6 -0.000000072 0.000001153 -0.000000412 28 6 0.000000158 -0.000000522 -0.000001361 29 6 -0.000000152 0.000002007 -0.000000411 30 6 -0.000000137 0.000001017 -0.000000356 31 6 -0.000000016 0.000001877 -0.000000463 32 1 0.000000213 -0.000001437 -0.000002107 33 1 0.000000130 -0.000001449 0.000001429 34 1 0.000000241 -0.000002523 0.000000964 35 1 -0.000000175 0.000002036 -0.000002455 36 1 -0.000000120 0.000001522 -0.000002964 37 1 0.000000126 0.000000684 -0.000004150 38 1 -0.000000245 0.000001528 0.000001787 39 1 -0.000000440 0.000002934 0.000000586 40 1 0.000000286 -0.000001444 -0.000000786 41 1 -0.000000400 0.000003564 0.000000577 42 1 0.000000273 -0.000003059 0.000003446 43 1 0.000000573 -0.000003842 -0.000001928 44 1 -0.000000427 0.000001215 0.000006103 45 1 0.000000395 -0.000002679 -0.000001536 46 1 -0.000000256 0.000001957 -0.000000675 47 1 0.000000192 -0.000001334 -0.000001097 48 1 -0.000000383 0.000003285 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000080 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 56 DE= -1.73D-11 DEPred=-8.07D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00232 0.00301 0.00355 0.00469 Eigenvalues --- 0.00535 0.00985 0.01217 0.01413 0.01507 Eigenvalues --- 0.01789 0.01807 0.01903 0.02059 0.02062 Eigenvalues --- 0.02127 0.02133 0.02157 0.02165 0.02175 Eigenvalues --- 0.02184 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02506 0.02641 0.02969 0.03844 0.04230 Eigenvalues --- 0.04743 0.04945 0.05195 0.05570 0.05599 Eigenvalues --- 0.05681 0.05895 0.05990 0.06233 0.06772 Eigenvalues --- 0.07377 0.07990 0.08816 0.09348 0.12383 Eigenvalues --- 0.14071 0.14590 0.15156 0.15941 0.16000 Eigenvalues --- 0.16005 0.16007 0.16010 0.16028 0.16036 Eigenvalues --- 0.16067 0.16105 0.16280 0.16522 0.17361 Eigenvalues --- 0.18079 0.18616 0.19535 0.20848 0.21977 Eigenvalues --- 0.22481 0.22781 0.23141 0.23652 0.23970 Eigenvalues --- 0.24212 0.24414 0.24706 0.24962 0.25006 Eigenvalues --- 0.25206 0.25687 0.25895 0.26390 0.26820 Eigenvalues --- 0.28062 0.29225 0.29345 0.30407 0.31765 Eigenvalues --- 0.32254 0.33032 0.33499 0.34340 0.34448 Eigenvalues --- 0.34522 0.34540 0.34691 0.34866 0.35153 Eigenvalues --- 0.35405 0.35438 0.35465 0.35482 0.35532 Eigenvalues --- 0.35570 0.35622 0.35937 0.35989 0.36281 Eigenvalues --- 0.37966 0.41157 0.41397 0.41848 0.42460 Eigenvalues --- 0.42797 0.43269 0.43903 0.45533 0.45936 Eigenvalues --- 0.46688 0.46890 0.47241 0.47546 0.47702 Eigenvalues --- 0.47818 0.48404 0.49856 0.51967 0.52075 Eigenvalues --- 0.53007 0.55183 0.55703 0.57442 0.61199 Eigenvalues --- 0.62189 0.65368 1.26232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.54155014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23107 0.76893 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 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0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A38 2.19318 0.00000 0.00000 -0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 -0.00000 0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 -0.00000 -0.00000 2.11040 A50 2.12406 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12112 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 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-0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00001 0.00000 0.00001 3.13916 D87 -3.14083 -0.00000 -0.00001 0.00000 -0.00001 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11643 0.00000 0.00006 0.00000 0.00006 -3.11637 D90 0.02553 0.00000 0.00006 0.00000 0.00006 0.02559 D91 0.02440 0.00000 0.00006 0.00000 0.00006 0.02446 D92 -3.11683 0.00000 0.00006 0.00000 0.00006 -3.11676 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00257 0.00000 0.00001 -0.00000 0.00001 0.00258 D103 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13939 0.00000 0.00001 0.00000 0.00001 -3.13938 D105 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 -0.00001 -0.00000 -0.00001 3.13947 D112 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.019300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715033 2.562910 2 9 0 -3.569147 -1.141893 1.732313 3 9 0 -7.010465 -1.112034 -1.437631 4 8 0 -0.873476 0.289531 -1.258818 5 7 0 -2.130164 2.040756 0.730041 6 7 0 1.550133 -1.017925 0.230149 7 7 0 -1.822770 2.742867 -0.383031 8 7 0 -3.484073 3.761742 0.750027 9 7 0 8.660240 0.931243 -1.670434 10 6 0 -1.561192 -0.210093 -0.138941 11 6 0 -0.886810 -1.562551 0.256367 12 6 0 -1.437746 0.801627 1.025186 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805407 -2.514193 -0.940378 15 6 0 0.478307 -1.383653 0.866440 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519358 -0.243083 -1.770075 18 6 0 2.652042 -0.968852 1.055483 19 6 0 -5.304213 -1.134360 0.171256 20 6 0 -4.851050 -0.457121 -2.113411 21 6 0 -3.121546 2.659966 1.389437 22 6 0 2.404128 -1.316492 2.361231 23 6 0 -5.722500 -0.899733 -1.130322 24 6 0 3.948666 -0.565585 0.491677 25 6 0 -2.664995 3.762549 -0.327554 26 6 0 5.114086 -0.524608 1.273148 27 6 0 4.033025 -0.209941 -0.863093 28 6 0 6.325905 -0.140926 0.723247 29 6 0 5.239900 0.175380 -1.424874 30 6 0 6.396336 0.212349 -0.632993 31 6 0 7.644080 0.608554 -1.204831 32 1 0 -1.527240 -2.012058 1.021195 33 1 0 -0.379693 1.026517 1.181836 34 1 0 -1.858875 0.401622 1.947334 35 1 0 -0.152152 -2.101170 -1.710366 36 1 0 -1.796913 -2.678399 -1.369967 37 1 0 -0.404152 -3.480204 -0.623018 38 1 0 -1.071869 1.244842 -1.315712 39 1 0 -2.815572 0.094680 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210962 -0.286992 -3.121831 42 1 0 -3.534986 2.283545 2.314775 43 1 0 3.087243 -1.361423 3.197305 44 1 0 -2.679230 4.528694 -1.090731 45 1 0 5.081683 -0.795725 2.323097 46 1 0 3.134185 -0.240080 -1.468341 47 1 0 7.219923 -0.113475 1.336937 48 1 0 5.293142 0.448504 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076301 3.633797 6.201309 2.932850 0.000000 6 N 2.562360 5.336562 8.722052 3.130549 4.811445 7 N 5.931092 4.755616 6.548636 2.772548 1.351436 8 N 7.156880 5.001775 6.401170 4.786118 2.189809 9 N 9.352730 12.862135 15.805069 9.564150 11.109731 10 C 3.861732 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672953 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082248 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484637 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260290 9.979988 4.400999 5.659783 19 C 6.536648 2.333969 2.345274 4.868676 4.524179 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959652 3.843441 6.110973 4.205476 1.342037 22 C 1.712012 6.008830 10.154198 5.140695 5.872963 23 C 7.497747 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641259 11.141069 5.200819 6.618309 25 C 7.073225 5.395748 6.623967 4.017293 2.090244 26 C 4.702503 8.717248 12.437771 6.551684 7.704234 27 C 4.977127 8.086884 11.095158 4.947708 6.751933 28 C 6.077595 9.996610 13.545155 7.479636 8.732977 29 C 6.294649 9.449992 12.317835 6.116696 7.901970 30 C 6.767109 10.331481 13.496064 7.297107 8.826218 31 C 8.191692 11.722942 14.757044 8.523700 10.066319 32 H 2.767193 2.330721 6.076317 3.305023 4.107747 33 H 3.271522 3.895850 7.443262 2.596875 2.072908 34 H 3.416541 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944503 6.934640 2.537647 5.198429 36 H 4.784302 3.889191 5.444190 3.110257 5.176052 37 H 3.821163 4.586118 7.065069 3.851675 5.940613 38 H 5.208542 4.606882 6.390357 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851600 40 H 6.938154 2.570367 2.609880 5.841435 5.228937 41 H 8.360949 5.195106 2.599123 4.755731 5.454048 42 H 5.867146 3.474774 6.139174 4.881628 2.131632 43 H 2.446142 6.819233 11.113440 6.186273 6.699519 44 H 8.006404 6.396647 7.120236 4.610803 3.131536 45 H 4.433272 8.677887 12.667406 7.033620 7.911649 46 H 4.909590 7.482788 10.182101 4.047930 6.143978 47 H 6.775666 10.845184 14.532698 8.509023 9.614217 48 H 7.118505 9.937704 12.445359 6.287112 8.240332 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613482 10.716011 12.702547 0.000000 10 C 3.235608 2.974555 4.501467 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587516 2.428937 3.609078 10.452392 1.547258 13 C 4.676025 3.424881 4.416610 11.840965 1.535096 14 C 3.026139 5.383525 7.029941 10.099628 2.553896 15 C 1.299012 4.887157 6.495313 8.873471 2.558826 16 C 5.525088 4.317712 4.702752 12.939255 2.577695 17 C 5.504635 3.703809 4.731890 12.236486 2.548745 18 C 1.377602 5.989167 7.753949 6.865816 4.444513 19 C 6.855587 5.240284 5.255444 14.236028 3.867907 20 C 6.839731 4.733352 5.278893 13.589656 3.844831 21 C 6.057674 2.198939 1.324455 12.294787 3.606644 22 C 2.315159 6.471170 7.940740 7.774675 4.816507 23 C 7.399732 5.388402 5.502328 14.508874 4.333005 24 C 2.454786 6.709728 8.604541 5.395753 5.557211 25 C 6.397754 1.323696 1.353540 11.750769 4.127449 26 C 3.746061 7.844699 9.621580 4.833155 6.830245 27 C 2.830684 6.575703 8.653507 4.833759 5.640891 28 C 4.880602 8.714415 10.557803 3.511179 7.934384 29 C 4.216333 7.586748 9.679871 3.511461 6.932320 30 C 5.073881 8.603470 10.589307 2.591980 7.984033 31 C 6.468447 9.739194 11.730297 1.163398 9.302867 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968110 2.734436 4.159939 9.479710 2.160925 34 H 4.072489 3.303534 3.919849 11.136450 2.194391 35 H 2.799427 5.293154 7.178368 9.319624 2.833891 36 H 4.064512 5.510431 6.986866 11.066700 2.768307 37 H 3.257290 6.387228 7.988550 10.135144 3.502384 38 H 3.792715 1.917766 4.052258 9.743619 1.934183 39 H 5.279519 3.546138 4.960087 11.537755 2.710504 40 H 7.586388 6.078184 5.814093 15.073740 4.730559 41 H 7.581717 5.306686 5.862224 14.000032 4.714273 42 H 6.411224 3.228129 2.153159 12.900936 4.016817 43 H 3.359273 7.332956 8.684365 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910554 4.961050 45 H 4.111162 8.216827 9.829407 5.633541 7.108613 46 H 2.449313 5.886194 8.045935 5.652444 4.880037 47 H 5.847182 9.637805 11.399005 3.494314 8.904804 48 H 4.844581 7.763385 9.920073 3.495027 7.270871 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128984 5.439055 22 C 3.914240 4.586005 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582772 7.054378 5.333766 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689312 8.338097 6.625597 4.732210 27 C 5.223746 5.875219 7.086110 5.359661 4.123700 28 C 7.366292 7.826484 9.445893 7.697769 5.979906 29 C 6.586619 7.140444 8.356279 6.634325 5.509398 30 C 7.548870 8.029299 9.459576 7.706724 6.310196 31 C 8.923278 9.353600 10.760041 9.011954 7.720580 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167457 4.190731 3.543052 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787112 3.751508 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608564 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943452 6.408190 5.626059 43 H 4.947997 5.465567 7.199423 5.796725 3.498568 44 H 6.490816 4.461996 5.036976 7.289449 6.982578 45 H 6.362571 6.836598 8.595471 6.947030 4.864009 46 H 4.570771 5.310874 6.255382 4.579379 3.716537 47 H 8.305816 8.711477 10.422781 8.680756 6.876344 48 H 7.048974 7.594076 8.615176 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781768 4.309113 6.827456 4.543666 4.997735 22 C 6.662615 7.301204 1.373788 8.015466 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809668 1.470285 9.275880 9.177868 25 C 4.912171 4.342336 7.250505 5.585159 5.076784 26 C 9.127205 9.158429 2.511253 10.494137 10.525079 27 C 8.140898 7.606720 2.482740 9.439727 8.975031 28 C 10.326644 10.156589 3.780623 11.685515 11.535638 29 C 9.462341 8.776040 3.762771 10.744365 10.134171 30 C 10.482940 9.991064 4.273865 11.805223 11.364133 31 C 11.829579 11.210136 5.702427 13.137339 12.573364 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893254 4.122132 4.798121 4.169418 5.116659 35 H 4.551245 3.846313 4.098240 5.569466 4.994495 36 H 3.348449 3.009596 5.347762 4.130445 3.848966 37 H 4.528412 4.636723 4.297042 5.490396 5.579893 38 H 4.023034 2.900098 4.938675 5.077836 4.220808 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803133 7.102339 4.405327 5.371415 43 H 7.581395 8.341027 2.220567 8.923288 9.593643 44 H 5.798495 4.892563 7.953094 6.368149 5.533627 45 H 9.240659 9.541351 2.745902 10.611877 10.883770 46 H 7.390977 6.660382 2.670816 8.642602 8.014188 47 H 11.251060 11.180451 4.655795 12.619628 12.559116 48 H 9.810307 8.867535 4.630082 11.036478 10.190899 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822919 2.538639 9.811932 0.000000 25 C 2.090977 7.663043 5.632907 7.946345 0.000000 26 C 8.830667 3.025703 11.106259 1.403773 9.025301 27 C 8.031073 3.778098 9.783532 1.403212 7.805828 28 C 9.876393 4.409680 12.213745 2.425948 9.857869 29 C 9.165549 4.960027 11.018931 2.426825 8.749815 30 C 10.033500 5.219238 12.179912 2.803774 9.736782 31 C 11.262204 6.624175 13.451615 4.232355 10.816392 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663239 3.871271 34 H 2.646829 4.614804 5.108140 6.064813 4.137726 35 H 6.410498 4.871159 5.727886 4.901401 6.527614 36 H 6.153625 5.781468 4.316401 6.398546 6.582249 37 H 7.009699 4.633987 5.933044 5.355798 7.593166 38 H 3.677170 5.671234 5.124641 5.634720 3.139005 39 H 4.687870 7.285994 3.372942 7.434717 4.277022 40 H 5.057940 8.515106 2.162728 9.989811 6.336214 41 H 5.779425 9.439992 2.145514 9.850576 5.539739 42 H 1.081145 6.945178 5.175632 8.212569 3.150593 43 H 7.615053 1.080595 9.826144 2.948870 8.471598 44 H 3.136721 8.480729 6.223414 8.507920 1.081489 45 H 8.950223 2.727994 11.343161 2.165823 9.370957 46 H 7.464002 4.044412 8.887647 2.147325 7.138132 47 H 10.707041 5.068364 13.198935 3.408810 10.747358 48 H 9.519423 5.902180 11.178824 3.409979 8.883676 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709285 5.018231 6.821896 6.252935 7.061943 34 H 7.066443 6.556446 8.293574 7.862288 8.651151 35 H 6.254612 4.670153 7.192375 5.859899 7.028214 36 H 7.706282 6.351250 8.763589 7.593669 8.719454 37 H 6.540790 5.517317 7.632619 6.772118 7.738325 38 H 6.935357 5.327400 7.797741 6.402663 7.570087 39 H 8.812975 7.053303 9.703390 8.130284 9.404394 40 H 11.149518 10.261392 12.389640 11.593476 12.598812 41 H 11.224033 9.516256 12.161631 10.597828 11.881625 42 H 9.152986 8.578526 10.278531 9.768723 10.564579 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584339 8.219540 10.304772 9.042987 10.060132 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381635 3.252016 0.000000 34 H 10.014246 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527124 1.776036 37 H 9.046020 2.473907 4.854753 4.877653 1.774137 38 H 8.739847 4.034339 2.600869 3.460905 3.492482 39 H 10.554817 4.319099 4.530184 4.581185 3.546100 40 H 13.957614 4.494127 6.149624 4.650798 6.438534 41 H 13.028008 5.806060 6.602122 6.116135 5.556531 42 H 11.839119 4.914936 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667336 5.397670 5.926732 44 H 11.043154 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844873 5.869384 7.053097 6.735432 46 H 4.596605 5.573740 4.579852 6.083523 3.784474 47 H 2.676157 8.956404 7.686208 9.113862 8.220978 48 H 2.676175 8.048882 6.773201 8.408142 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822004 0.000000 39 H 3.171048 4.711907 2.412316 0.000000 40 H 4.931729 6.133106 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420211 7.187040 4.508468 5.357811 4.701334 43 H 6.815378 5.592311 6.667695 8.347307 9.354734 44 H 7.266268 8.338895 3.663046 4.661384 7.154453 45 H 8.031082 6.780886 7.434450 9.307926 11.178516 46 H 5.501891 4.871632 4.463090 6.051655 9.516048 47 H 9.757536 8.561706 8.811094 10.753991 13.285807 48 H 7.827137 7.163658 6.518272 8.116577 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485519 7.610426 0.000000 44 H 5.807397 4.167791 9.291552 0.000000 45 H 11.655239 9.150353 2.249899 10.011764 0.000000 46 H 8.507509 8.072081 4.798736 7.528584 4.298429 47 H 13.207484 11.062095 4.700786 11.199845 2.451540 48 H 10.549766 10.209324 6.348170 9.061929 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363344805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3364 2815. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003143 -0.000002142 2 9 0.000000315 -0.000002332 -0.000000739 3 9 -0.000000146 0.000001409 -0.000000195 4 8 -0.000000178 0.000001456 0.000000582 5 7 -0.000000072 -0.000001068 0.000003124 6 7 0.000000031 -0.000000251 -0.000001343 7 7 -0.000000063 0.000000388 0.000003565 8 7 0.000000027 -0.000001295 0.000005350 9 7 -0.000000326 0.000002434 -0.000000025 10 6 0.000000012 0.000000053 0.000000119 11 6 0.000000120 -0.000000386 -0.000001678 12 6 0.000000158 -0.000001436 0.000001321 13 6 -0.000000052 0.000000442 -0.000000039 14 6 -0.000000009 0.000001091 -0.000002880 15 6 0.000000255 -0.000001058 -0.000001648 16 6 0.000000054 -0.000000801 -0.000000374 17 6 -0.000000262 0.000001986 0.000000324 18 6 0.000000146 -0.000001194 -0.000001527 19 6 0.000000101 -0.000000491 -0.000000474 20 6 -0.000000303 0.000002339 0.000000288 21 6 -0.000000045 -0.000001732 0.000003832 22 6 0.000000429 -0.000002830 -0.000001814 23 6 -0.000000143 0.000001094 -0.000000156 24 6 0.000000133 -0.000000431 -0.000001172 25 6 -0.000000343 0.000000334 0.000005192 26 6 0.000000243 -0.000001331 -0.000001271 27 6 -0.000000112 0.000001241 -0.000000827 28 6 0.000000083 -0.000000613 -0.000000954 29 6 -0.000000251 0.000001954 -0.000000440 30 6 -0.000000113 0.000001077 -0.000000618 31 6 -0.000000159 0.000001846 -0.000000294 32 1 0.000000251 -0.000001354 -0.000002129 33 1 0.000000130 -0.000001483 0.000001430 34 1 0.000000267 -0.000002499 0.000000874 35 1 -0.000000167 0.000002069 -0.000002433 36 1 -0.000000075 0.000001576 -0.000002909 37 1 0.000000066 0.000000733 -0.000004108 38 1 -0.000000277 0.000001564 0.000001821 39 1 -0.000000375 0.000002945 0.000000656 40 1 0.000000211 -0.000001466 -0.000000814 41 1 -0.000000458 0.000003569 0.000000538 42 1 0.000000272 -0.000003026 0.000003398 43 1 0.000000555 -0.000003814 -0.000002005 44 1 -0.000000370 0.000001178 0.000006079 45 1 0.000000395 -0.000002624 -0.000001624 46 1 -0.000000202 0.000001923 -0.000000634 47 1 0.000000213 -0.000001312 -0.000001094 48 1 -0.000000393 0.000003269 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001648 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 0.000000028 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 57 DE= 4.09D-12 DEPred=-3.02D-11 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00225 0.00318 0.00342 0.00472 Eigenvalues --- 0.00540 0.00991 0.01230 0.01401 0.01506 Eigenvalues --- 0.01795 0.01811 0.01903 0.02060 0.02063 Eigenvalues --- 0.02127 0.02132 0.02158 0.02166 0.02175 Eigenvalues --- 0.02183 0.02188 0.02204 0.02211 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02280 0.02457 Eigenvalues --- 0.02506 0.02650 0.02962 0.03848 0.04287 Eigenvalues --- 0.04762 0.04950 0.05175 0.05573 0.05599 Eigenvalues --- 0.05680 0.05872 0.06008 0.06246 0.06779 Eigenvalues --- 0.07355 0.07938 0.08845 0.09341 0.12413 Eigenvalues --- 0.13776 0.14766 0.15486 0.15953 0.16001 Eigenvalues --- 0.16005 0.16007 0.16011 0.16027 0.16037 Eigenvalues --- 0.16061 0.16102 0.16313 0.16569 0.17356 Eigenvalues --- 0.18135 0.18657 0.19889 0.20611 0.21993 Eigenvalues --- 0.22484 0.22844 0.23119 0.23662 0.23921 Eigenvalues --- 0.24244 0.24410 0.24710 0.24961 0.25009 Eigenvalues --- 0.25220 0.25652 0.25899 0.26384 0.26880 Eigenvalues --- 0.28074 0.29307 0.29365 0.30661 0.31629 Eigenvalues --- 0.32529 0.33076 0.33241 0.34318 0.34445 Eigenvalues --- 0.34520 0.34536 0.34701 0.34848 0.35153 Eigenvalues --- 0.35406 0.35431 0.35465 0.35491 0.35532 Eigenvalues --- 0.35580 0.35628 0.35929 0.36022 0.36251 Eigenvalues --- 0.37965 0.41122 0.41356 0.41896 0.42548 Eigenvalues --- 0.42834 0.43276 0.43894 0.45606 0.45912 Eigenvalues --- 0.46649 0.46836 0.47263 0.47563 0.47718 Eigenvalues --- 0.47937 0.48418 0.49804 0.51899 0.52139 Eigenvalues --- 0.53002 0.54997 0.55454 0.57303 0.61271 Eigenvalues --- 0.62153 0.65290 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.07705023D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65697 0.34303 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 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1.92710 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 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0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.727432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715043 2.562903 2 9 0 -3.569145 -1.141893 1.732314 3 9 0 -7.010469 -1.112026 -1.437624 4 8 0 -0.873477 0.289531 -1.258821 5 7 0 -2.130160 2.040754 0.730043 6 7 0 1.550132 -1.017927 0.230145 7 7 0 -1.822771 2.742866 -0.383030 8 7 0 -3.484069 3.761740 0.750037 9 7 0 8.660242 0.931247 -1.670427 10 6 0 -1.561191 -0.210094 -0.138944 11 6 0 -0.886811 -1.562553 0.256361 12 6 0 -1.437742 0.801624 1.025184 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805408 -2.514192 -0.940386 15 6 0 0.478307 -1.383658 0.866434 16 6 0 -3.968968 -0.907077 0.462166 17 6 0 -3.519361 -0.243080 -1.770074 18 6 0 2.652041 -0.968855 1.055480 19 6 0 -5.304214 -1.134355 0.171259 20 6 0 -4.851054 -0.457116 -2.113408 21 6 0 -3.121540 2.659963 1.389444 22 6 0 2.404127 -1.316500 2.361227 23 6 0 -5.722503 -0.899727 -1.130318 24 6 0 3.948666 -0.565586 0.491677 25 6 0 -2.664996 3.762547 -0.327548 26 6 0 5.114079 -0.524582 1.273155 27 6 0 4.033031 -0.209965 -0.863100 28 6 0 6.325898 -0.140899 0.723257 29 6 0 5.239907 0.175356 -1.424878 30 6 0 6.396336 0.212351 -0.632989 31 6 0 7.644081 0.608557 -1.204825 32 1 0 -1.527240 -2.012062 1.021188 33 1 0 -0.379688 1.026513 1.181831 34 1 0 -1.858868 0.401617 1.947333 35 1 0 -0.152153 -2.101168 -1.710374 36 1 0 -1.796914 -2.678397 -1.369976 37 1 0 -0.404154 -3.480204 -0.623029 38 1 0 -1.071871 1.244842 -1.315714 39 1 0 -2.815575 0.094682 -2.522317 40 1 0 -5.989142 -1.481717 0.935495 41 1 0 -5.210967 -0.286985 -3.121827 42 1 0 -3.534976 2.283542 2.314783 43 1 0 3.087242 -1.361436 3.197301 44 1 0 -2.679233 4.528693 -1.090724 45 1 0 5.081671 -0.795677 2.323110 46 1 0 3.134196 -0.240124 -1.468353 47 1 0 7.219912 -0.113427 1.336953 48 1 0 5.293154 0.448461 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076301 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130551 4.811442 7 N 5.931094 4.755612 6.548631 2.772548 1.351436 8 N 7.156879 5.001771 6.401167 4.786119 2.189808 9 N 9.352730 12.862132 15.805073 9.564153 11.109727 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672952 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916038 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843438 6.110972 4.205477 1.342037 22 C 1.712012 6.008826 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641256 11.141070 5.200820 6.618304 25 C 7.073226 5.395744 6.623962 4.017294 2.090244 26 C 4.702503 8.717240 12.437768 6.551680 7.704215 27 C 4.977127 8.086887 11.095165 4.947718 6.751945 28 C 6.077594 9.996603 13.545154 7.479633 8.732960 29 C 6.294650 9.449994 12.317842 6.116705 7.901980 30 C 6.767109 10.331478 13.496067 7.297110 8.826214 31 C 8.191692 11.722939 14.757047 8.523702 10.066315 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596874 2.072908 34 H 3.416538 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944506 6.934644 2.537646 5.198429 36 H 4.784302 3.889196 5.444194 3.110255 5.176052 37 H 3.821163 4.586122 7.065072 3.851675 5.940613 38 H 5.208545 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494315 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454048 42 H 5.867141 3.474772 6.139177 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186276 6.699518 44 H 8.006406 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677875 12.667401 7.033612 7.911619 46 H 4.909591 7.482796 10.182111 4.047948 6.144005 47 H 6.775666 10.845174 14.532694 8.509016 9.614191 48 H 7.118505 9.937710 12.445369 6.287125 8.240352 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716012 12.702544 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587512 2.428937 3.609078 10.452387 1.547258 13 C 4.676025 3.424878 4.416609 11.840966 1.535096 14 C 3.026140 5.383524 7.029941 10.099630 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525088 4.317708 4.702749 12.939256 2.577695 17 C 5.504636 3.703807 4.731890 12.236490 2.548745 18 C 1.377602 5.989167 7.753945 6.865817 4.444512 19 C 6.855587 5.240279 5.255440 14.236029 3.867906 20 C 6.839732 4.733349 5.278893 13.589661 3.844831 21 C 6.057670 2.198939 1.324455 12.294781 3.606645 22 C 2.315159 6.471171 7.940737 7.774675 4.816506 23 C 7.399733 5.388398 5.502325 14.508877 4.333005 24 C 2.454786 6.709728 8.604536 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750770 4.127449 26 C 3.746061 7.844683 9.621557 4.833155 6.830239 27 C 2.830684 6.575720 8.653522 4.833759 5.640897 28 C 4.880602 8.714401 10.557782 3.511179 7.934378 29 C 4.216333 7.586763 9.679884 3.511461 6.932325 30 C 5.073882 8.603471 10.589303 2.591980 7.984033 31 C 6.468447 9.739195 11.730293 1.163398 9.302867 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968105 2.734437 4.159939 9.479704 2.160925 34 H 4.072483 3.303534 3.919849 11.136443 2.194391 35 H 2.799429 5.293153 7.178368 9.319626 2.833891 36 H 4.064513 5.510429 6.986867 11.066703 2.768307 37 H 3.257292 6.387228 7.988551 10.135147 3.502384 38 H 3.792717 1.917766 4.052259 9.743622 1.934183 39 H 5.279521 3.546137 4.960090 11.537761 2.710504 40 H 7.586387 6.078179 5.814088 15.073741 4.730559 41 H 7.581719 5.306683 5.862225 14.000039 4.714273 42 H 6.411219 3.228129 2.153158 12.900927 4.016817 43 H 3.359274 7.332959 8.684363 7.746580 5.836441 44 H 7.099100 2.103221 2.150437 11.910557 4.961049 45 H 4.111163 8.216800 9.829369 5.633541 7.108603 46 H 2.449313 5.886228 8.045968 5.652444 4.880051 47 H 5.847182 9.637783 11.398973 3.494314 8.904795 48 H 4.844582 7.763412 9.920099 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582766 7.054378 5.333768 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689295 8.338092 6.625605 4.732210 27 C 5.223746 5.875226 7.086116 5.359657 4.123700 28 C 7.366292 7.826469 9.445889 7.697776 5.979906 29 C 6.586620 7.140449 8.356285 6.634322 5.509398 30 C 7.548871 8.029294 9.459577 7.706727 6.310197 31 C 8.923279 9.353595 10.760043 9.011956 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836572 8.595462 6.947042 4.864009 46 H 4.570771 5.310893 6.255394 4.579368 3.716537 47 H 8.305817 8.711457 10.422775 8.680766 6.876344 48 H 7.048975 7.594088 8.615186 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827451 4.543665 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275880 9.177870 25 C 4.912167 4.342335 7.250505 5.585153 5.076781 26 C 9.127199 9.158426 2.511253 10.494133 10.525077 27 C 8.140902 7.606728 2.482740 9.439731 8.975039 28 C 10.326639 10.156587 3.780624 11.685511 11.535637 29 C 9.462345 8.776048 3.762771 10.744369 10.134179 30 C 10.482940 9.991067 4.273865 11.805223 11.364137 31 C 11.829579 11.210140 5.702428 13.137340 12.573368 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169419 5.116661 35 H 4.551248 3.846315 4.098241 5.569470 4.994498 36 H 3.348453 3.009596 5.347763 4.130450 3.848968 37 H 4.528414 4.636723 4.297045 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803137 7.102331 4.405328 5.371419 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892561 7.953095 6.368143 5.533623 45 H 9.240649 9.541345 2.745902 10.611869 10.883765 46 H 7.390986 6.660395 2.670816 8.642612 8.014200 47 H 11.251052 11.180447 4.655795 12.619622 12.559113 48 H 9.810315 8.867547 4.630082 11.036486 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822912 2.538640 9.811932 0.000000 25 C 2.090977 7.663043 5.632902 7.946344 0.000000 26 C 8.830644 3.025702 11.106256 1.403773 9.025283 27 C 8.031085 3.778099 9.783538 1.403212 7.805846 28 C 9.876372 4.409680 12.213744 2.425948 9.857853 29 C 9.165559 4.960028 11.018938 2.426825 8.749832 30 C 10.033494 5.219238 12.179914 2.803774 9.736782 31 C 11.262198 6.624175 13.451619 4.232355 10.816392 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824959 6.132055 4.663233 3.871271 34 H 2.646829 4.614798 5.108141 6.064805 4.137726 35 H 6.410499 4.871160 5.727890 4.901403 6.527614 36 H 6.153626 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633988 5.933047 5.355801 7.593166 38 H 3.677171 5.671236 5.124639 5.634722 3.139006 39 H 4.687873 7.285995 3.372942 7.434720 4.277023 40 H 5.057937 8.515102 2.162728 9.989809 6.336208 41 H 5.779427 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175635 8.212559 3.150593 43 H 7.615049 1.080595 9.826142 2.948870 8.471600 44 H 3.136721 8.480731 6.223407 8.507921 1.081489 45 H 8.950187 2.727994 11.343155 2.165823 9.370925 46 H 7.464030 4.044412 8.887658 2.147325 7.138168 47 H 10.707010 5.068363 13.198931 3.408810 10.747331 48 H 9.519444 5.902180 11.178834 3.409979 8.883706 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709266 5.018238 6.821879 6.252939 7.061936 34 H 7.066424 6.556450 8.293557 7.862290 8.651143 35 H 6.254620 4.670148 7.192382 5.859896 7.028217 36 H 7.706289 6.351247 8.763595 7.593666 8.719456 37 H 6.540804 5.517309 7.632630 6.772112 7.738328 38 H 6.935350 5.327414 7.797735 6.402675 7.570090 39 H 8.812974 7.053312 9.703390 8.130293 9.404398 40 H 11.149513 10.261396 12.389635 11.593480 12.598812 41 H 11.224032 9.516264 12.161631 10.597838 11.881630 42 H 9.152961 8.578534 10.278507 9.768730 10.564570 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584322 8.219561 10.304757 9.043008 10.060134 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381628 3.252018 0.000000 34 H 10.014239 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266030 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473907 4.854753 4.877653 1.774137 38 H 8.739850 4.034339 2.600868 3.460905 3.492481 39 H 10.554822 4.319097 4.530184 4.581186 3.546100 40 H 13.957614 4.494127 6.149624 4.650798 6.438539 41 H 13.028015 5.806058 6.602122 6.116136 5.556533 42 H 11.839110 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667336 5.397664 5.926732 44 H 11.043157 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869356 7.053070 6.735444 46 H 4.596605 5.573739 4.579873 6.083538 3.784461 47 H 2.676157 8.956405 7.686185 9.113840 8.220988 48 H 2.676175 8.048882 6.773213 8.408150 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701334 43 H 6.815379 5.592312 6.667698 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661384 7.154445 45 H 8.031093 6.780907 7.434435 9.307921 11.178507 46 H 5.501881 4.871613 4.463118 6.051670 9.516057 47 H 9.757545 8.561722 8.811083 10.753988 13.285800 48 H 7.827131 7.163645 6.518292 8.116590 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610418 0.000000 44 H 5.807393 4.167790 9.291556 0.000000 45 H 11.655235 9.150314 2.249898 10.011734 0.000000 46 H 8.507521 8.072104 4.798737 7.528624 4.298429 47 H 13.207482 11.062062 4.700785 11.199820 2.451540 48 H 10.549779 10.209340 6.348171 9.061965 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364306058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2239. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2239. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000003170 -0.000002110 2 9 0.000000312 -0.000002329 -0.000000756 3 9 -0.000000152 0.000001407 -0.000000197 4 8 -0.000000187 0.000001478 0.000000603 5 7 0.000000045 -0.000001091 0.000002899 6 7 0.000000137 -0.000000223 -0.000001369 7 7 -0.000000203 0.000000410 0.000003786 8 7 -0.000000094 -0.000001061 0.000005270 9 7 -0.000000316 0.000002443 -0.000000032 10 6 -0.000000023 0.000000113 0.000000089 11 6 0.000000116 -0.000000408 -0.000001660 12 6 0.000000129 -0.000001345 0.000001326 13 6 -0.000000071 0.000000401 -0.000000011 14 6 -0.000000022 0.000001083 -0.000002877 15 6 0.000000169 -0.000001046 -0.000001631 16 6 0.000000103 -0.000000787 -0.000000429 17 6 -0.000000255 0.000001981 0.000000358 18 6 0.000000199 -0.000001217 -0.000001504 19 6 0.000000120 -0.000000493 -0.000000439 20 6 -0.000000285 0.000002342 0.000000285 21 6 0.000000065 -0.000001844 0.000003847 22 6 0.000000444 -0.000002775 -0.000001865 23 6 -0.000000162 0.000001093 -0.000000182 24 6 0.000000106 -0.000000439 -0.000001167 25 6 -0.000000210 0.000000166 0.000005153 26 6 0.000000172 -0.000001357 -0.000001295 27 6 -0.000000156 0.000001219 -0.000000702 28 6 0.000000108 -0.000000655 -0.000000865 29 6 -0.000000335 0.000001987 -0.000000514 30 6 -0.000000175 0.000001044 -0.000000569 31 6 -0.000000023 0.000001886 -0.000000351 32 1 0.000000252 -0.000001346 -0.000002136 33 1 0.000000120 -0.000001501 0.000001439 34 1 0.000000268 -0.000002507 0.000000884 35 1 -0.000000155 0.000002075 -0.000002447 36 1 -0.000000070 0.000001580 -0.000002908 37 1 0.000000069 0.000000719 -0.000004103 38 1 -0.000000258 0.000001544 0.000001803 39 1 -0.000000382 0.000002944 0.000000665 40 1 0.000000198 -0.000001468 -0.000000813 41 1 -0.000000463 0.000003564 0.000000540 42 1 0.000000221 -0.000003060 0.000003478 43 1 0.000000539 -0.000003808 -0.000002040 44 1 -0.000000383 0.000001187 0.000006096 45 1 0.000000386 -0.000002652 -0.000001647 46 1 -0.000000197 0.000001951 -0.000000647 47 1 0.000000233 -0.000001331 -0.000001114 48 1 -0.000000379 0.000003297 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000026 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 58 DE= -8.19D-12 DEPred=-5.73D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00199 0.00324 0.00352 0.00451 Eigenvalues --- 0.00533 0.00984 0.01194 0.01417 0.01509 Eigenvalues --- 0.01789 0.01809 0.01907 0.02059 0.02062 Eigenvalues --- 0.02127 0.02133 0.02158 0.02165 0.02174 Eigenvalues --- 0.02182 0.02188 0.02203 0.02213 0.02231 Eigenvalues --- 0.02237 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02506 0.02648 0.02975 0.03854 0.04171 Eigenvalues --- 0.04743 0.04942 0.05193 0.05566 0.05601 Eigenvalues --- 0.05682 0.05896 0.06009 0.06221 0.06764 Eigenvalues --- 0.07396 0.07959 0.08845 0.09336 0.12365 Eigenvalues --- 0.14080 0.14571 0.15215 0.15934 0.16000 Eigenvalues --- 0.16005 0.16006 0.16011 0.16028 0.16045 Eigenvalues --- 0.16082 0.16105 0.16274 0.16513 0.17360 Eigenvalues --- 0.18141 0.18569 0.19531 0.20953 0.21984 Eigenvalues --- 0.22482 0.22764 0.23180 0.23701 0.23962 Eigenvalues --- 0.24207 0.24429 0.24715 0.24962 0.25006 Eigenvalues --- 0.25209 0.25682 0.25902 0.26428 0.26895 Eigenvalues --- 0.28082 0.29287 0.29378 0.30758 0.31789 Eigenvalues --- 0.32249 0.33142 0.33573 0.34340 0.34450 Eigenvalues --- 0.34526 0.34543 0.34698 0.34880 0.35148 Eigenvalues --- 0.35406 0.35432 0.35460 0.35484 0.35531 Eigenvalues --- 0.35574 0.35626 0.35934 0.36031 0.36285 Eigenvalues --- 0.38061 0.41211 0.41552 0.41894 0.42451 Eigenvalues --- 0.42793 0.43276 0.43919 0.45549 0.45994 Eigenvalues --- 0.46678 0.46978 0.47185 0.47535 0.47712 Eigenvalues --- 0.47805 0.48397 0.49951 0.51943 0.52146 Eigenvalues --- 0.53036 0.55245 0.55891 0.57692 0.61248 Eigenvalues --- 0.62156 0.65436 1.26218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.12116013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47177 0.52823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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-3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.995974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715040 2.562906 2 9 0 -3.569146 -1.141892 1.732314 3 9 0 -7.010468 -1.112029 -1.437626 4 8 0 -0.873477 0.289530 -1.258820 5 7 0 -2.130161 2.040755 0.730041 6 7 0 1.550132 -1.017926 0.230147 7 7 0 -1.822771 2.742866 -0.383031 8 7 0 -3.484070 3.761741 0.750032 9 7 0 8.660240 0.931247 -1.670430 10 6 0 -1.561191 -0.210094 -0.138943 11 6 0 -0.886810 -1.562552 0.256364 12 6 0 -1.437743 0.801625 1.025184 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805407 -2.514193 -0.940382 15 6 0 0.478307 -1.383656 0.866437 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519360 -0.243082 -1.770074 18 6 0 2.652041 -0.968854 1.055482 19 6 0 -5.304213 -1.134357 0.171258 20 6 0 -4.851053 -0.457119 -2.113409 21 6 0 -3.121542 2.659965 1.389440 22 6 0 2.404127 -1.316497 2.361229 23 6 0 -5.722502 -0.899729 -1.130319 24 6 0 3.948666 -0.565585 0.491677 25 6 0 -2.664995 3.762548 -0.327552 26 6 0 5.114083 -0.524596 1.273151 27 6 0 4.033027 -0.209952 -0.863096 28 6 0 6.325902 -0.140913 0.723252 29 6 0 5.239903 0.175369 -1.424875 30 6 0 6.396335 0.212351 -0.632991 31 6 0 7.644081 0.608557 -1.204827 32 1 0 -1.527240 -2.012060 1.021191 33 1 0 -0.379690 1.026515 1.181833 34 1 0 -1.858871 0.401620 1.947333 35 1 0 -0.152152 -2.101170 -1.710369 36 1 0 -1.796914 -2.678398 -1.369972 37 1 0 -0.404154 -3.480205 -0.623024 38 1 0 -1.071870 1.244841 -1.315714 39 1 0 -2.815574 0.094680 -2.522317 40 1 0 -5.989142 -1.481719 0.935494 41 1 0 -5.210965 -0.286989 -3.121829 42 1 0 -3.534979 2.283544 2.314779 43 1 0 3.087243 -1.361431 3.197303 44 1 0 -2.679232 4.528693 -1.090728 45 1 0 5.081677 -0.795703 2.323104 46 1 0 3.134190 -0.240100 -1.468346 47 1 0 7.219917 -0.113452 1.336945 48 1 0 5.293147 0.448486 -2.473451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076302 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130550 4.811443 7 N 5.931094 4.755614 6.548633 2.772548 1.351436 8 N 7.156880 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862133 15.805071 9.564151 11.109727 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843440 6.110973 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140697 5.872962 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641257 11.141069 5.200819 6.618306 25 C 7.073227 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717244 12.437769 6.551683 7.704224 27 C 4.977127 8.086885 11.095161 4.947712 6.751937 28 C 6.077595 9.996606 13.545154 7.479635 8.732968 29 C 6.294650 9.449993 12.317838 6.116700 7.901973 30 C 6.767109 10.331479 13.496066 7.297108 8.826215 31 C 8.191692 11.722940 14.757046 8.523701 10.066316 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596875 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944505 6.934643 2.537647 5.198429 36 H 4.784302 3.889194 5.444193 3.110255 5.176052 37 H 3.821163 4.586120 7.065070 3.851675 5.940613 38 H 5.208545 4.606881 6.390356 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867144 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186275 6.699519 44 H 8.006407 6.396644 7.120231 4.610803 3.131536 45 H 4.433272 8.677881 12.667404 7.033617 7.911634 46 H 4.909591 7.482791 10.182106 4.047938 6.143989 47 H 6.775666 10.845178 14.532696 8.509020 9.614204 48 H 7.118505 9.937706 12.445364 6.287118 8.240340 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716011 12.702544 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587513 2.428937 3.609078 10.452388 1.547258 13 C 4.676025 3.424879 4.416610 11.840965 1.535096 14 C 3.026139 5.383525 7.029941 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702750 12.939255 2.577695 17 C 5.504636 3.703807 4.731890 12.236488 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855587 5.240281 5.255442 14.236028 3.867907 20 C 6.839732 4.733350 5.278893 13.589659 3.844831 21 C 6.057671 2.198939 1.324455 12.294782 3.606645 22 C 2.315159 6.471172 7.940738 7.774675 4.816507 23 C 7.399733 5.388399 5.502327 14.508876 4.333005 24 C 2.454786 6.709728 8.604537 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750768 4.127449 26 C 3.746061 7.844691 9.621568 4.833155 6.830242 27 C 2.830684 6.575710 8.653512 4.833759 5.640893 28 C 4.880602 8.714408 10.557792 3.511179 7.934381 29 C 4.216333 7.586754 9.679875 3.511461 6.932322 30 C 5.073881 8.603470 10.589303 2.591980 7.984032 31 C 6.468447 9.739194 11.730293 1.163398 9.302867 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968107 2.734437 4.159939 9.479706 2.160925 34 H 4.072485 3.303534 3.919849 11.136445 2.194391 35 H 2.799428 5.293154 7.178369 9.319625 2.833892 36 H 4.064513 5.510429 6.986866 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135147 3.502384 38 H 3.792716 1.917766 4.052258 9.743620 1.934183 39 H 5.279520 3.546137 4.960089 11.537758 2.710504 40 H 7.586387 6.078180 5.814091 15.073740 4.730559 41 H 7.581718 5.306684 5.862225 14.000036 4.714273 42 H 6.411221 3.228129 2.153158 12.900929 4.016817 43 H 3.359273 7.332959 8.684364 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910554 4.961049 45 H 4.111163 8.216814 9.829388 5.633541 7.108608 46 H 2.449313 5.886209 8.045949 5.652444 4.880043 47 H 5.847182 9.637794 11.398988 3.494314 8.904800 48 H 4.844581 7.763396 9.920083 3.495027 7.270874 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582768 7.054378 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689303 8.338095 6.625601 4.732210 27 C 5.223746 5.875221 7.086113 5.359659 4.123700 28 C 7.366292 7.826476 9.445891 7.697773 5.979906 29 C 6.586619 7.140445 8.356281 6.634324 5.509398 30 C 7.548870 8.029295 9.459576 7.706726 6.310196 31 C 8.923278 9.353596 10.760042 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943454 6.408191 5.626057 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836585 8.595467 6.947036 4.864009 46 H 4.570771 5.310881 6.255387 4.579374 3.716537 47 H 8.305816 8.711467 10.422778 8.680761 6.876344 48 H 7.048974 7.594080 8.615180 6.951268 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827453 4.543666 4.997737 22 C 6.662613 7.301204 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809669 1.470285 9.275880 9.177869 25 C 4.912169 4.342336 7.250505 5.585155 5.076782 26 C 9.127202 9.158428 2.511253 10.494135 10.525078 27 C 8.140899 7.606724 2.482740 9.439729 8.975035 28 C 10.326642 10.156588 3.780624 11.685512 11.535638 29 C 9.462343 8.776044 3.762771 10.744367 10.134175 30 C 10.482939 9.991065 4.273865 11.805223 11.364135 31 C 11.829579 11.210138 5.702428 13.137339 12.573366 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846315 4.098240 5.569469 4.994498 36 H 3.348452 3.009596 5.347762 4.130449 3.848967 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714915 4.803136 7.102334 4.405329 5.371418 43 H 7.581394 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953094 6.368145 5.533625 45 H 9.240654 9.541348 2.745902 10.611873 10.883768 46 H 7.390981 6.660388 2.670816 8.642607 8.014194 47 H 11.251056 11.180449 4.655795 12.619625 12.559115 48 H 9.810311 8.867541 4.630082 11.036482 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822914 2.538640 9.811932 0.000000 25 C 2.090977 7.663044 5.632904 7.946344 0.000000 26 C 8.830655 3.025703 11.106258 1.403773 9.025293 27 C 8.031077 3.778099 9.783535 1.403212 7.805835 28 C 9.876381 4.409680 12.213744 2.425948 9.857861 29 C 9.165552 4.960027 11.018934 2.426825 8.749822 30 C 10.033495 5.219238 12.179913 2.803774 9.736781 31 C 11.262199 6.624175 13.451617 4.232355 10.816391 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663235 3.871271 34 H 2.646829 4.614801 5.108141 6.064808 4.137726 35 H 6.410499 4.871159 5.727889 4.901402 6.527614 36 H 6.153626 5.781469 4.316403 6.398547 6.582248 37 H 7.009700 4.633987 5.933045 5.355801 7.593166 38 H 3.677171 5.671236 5.124640 5.634722 3.139006 39 H 4.687872 7.285995 3.372942 7.434719 4.277022 40 H 5.057938 8.515104 2.162728 9.989810 6.336211 41 H 5.779427 9.439992 2.145514 9.850578 5.539738 42 H 1.081145 6.945174 5.175634 8.212562 3.150593 43 H 7.615051 1.080595 9.826143 2.948870 8.471600 44 H 3.136721 8.480731 6.223410 8.507920 1.081489 45 H 8.950205 2.727994 11.343158 2.165823 9.370942 46 H 7.464014 4.044412 8.887652 2.147325 7.138148 47 H 10.707025 5.068364 13.198933 3.408810 10.747345 48 H 9.519431 5.902180 11.178829 3.409979 8.883689 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394485 33 H 5.709275 5.018232 6.821887 6.252935 7.061938 34 H 7.066433 6.556446 8.293564 7.862287 8.651145 35 H 6.254615 4.670151 7.192378 5.859897 7.028216 36 H 7.706285 6.351249 8.763592 7.593668 8.719455 37 H 6.540798 5.517315 7.632625 6.772117 7.738328 38 H 6.935354 5.327406 7.797738 6.402668 7.570088 39 H 8.812975 7.053307 9.703391 8.130288 9.404396 40 H 11.149515 10.261393 12.389637 11.593478 12.598812 41 H 11.224033 9.516260 12.161631 10.597833 11.881628 42 H 9.152973 8.578527 10.278517 9.768724 10.564573 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584331 8.219549 10.304765 9.042996 10.060132 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381630 3.252017 0.000000 34 H 10.014241 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473907 4.854753 4.877652 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492481 39 H 10.554819 4.319098 4.530184 4.581185 3.546100 40 H 13.957614 4.494127 6.149624 4.650798 6.438537 41 H 13.028012 5.806058 6.602122 6.116136 5.556533 42 H 11.839113 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667336 5.397667 5.926731 44 H 11.043155 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869370 7.053083 6.735438 46 H 4.596605 5.573739 4.579859 6.083529 3.784468 47 H 2.676157 8.956405 7.686196 9.113850 8.220983 48 H 2.676175 8.048882 6.773204 8.408144 6.060885 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701335 43 H 6.815378 5.592311 6.667698 8.347308 9.354732 44 H 7.266266 8.338895 3.663047 4.661384 7.154448 45 H 8.031087 6.780896 7.434444 9.307924 11.178511 46 H 5.501887 4.871624 4.463103 6.051662 9.516052 47 H 9.757540 8.561715 8.811089 10.753990 13.285803 48 H 7.827134 7.163653 6.518281 8.116583 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807395 4.167790 9.291555 0.000000 45 H 11.655238 9.150333 2.249898 10.011750 0.000000 46 H 8.507515 8.072090 4.798736 7.528602 4.298429 47 H 13.207483 11.062077 4.700786 11.199833 2.451540 48 H 10.549772 10.209329 6.348170 9.061945 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363831132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.82D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003148 -0.000002098 2 9 0.000000317 -0.000002329 -0.000000751 3 9 -0.000000154 0.000001408 -0.000000202 4 8 -0.000000204 0.000001472 0.000000603 5 7 -0.000000017 -0.000001062 0.000003013 6 7 0.000000079 -0.000000228 -0.000001366 7 7 -0.000000166 0.000000383 0.000003703 8 7 -0.000000031 -0.000001154 0.000005257 9 7 -0.000000289 0.000002456 -0.000000036 10 6 -0.000000002 0.000000055 0.000000075 11 6 0.000000108 -0.000000377 -0.000001662 12 6 0.000000127 -0.000001385 0.000001307 13 6 -0.000000036 0.000000419 0.000000031 14 6 -0.000000022 0.000001102 -0.000002848 15 6 0.000000190 -0.000001068 -0.000001678 16 6 0.000000106 -0.000000787 -0.000000407 17 6 -0.000000269 0.000001983 0.000000325 18 6 0.000000213 -0.000001194 -0.000001486 19 6 0.000000068 -0.000000489 -0.000000500 20 6 -0.000000301 0.000002341 0.000000284 21 6 0.000000051 -0.000001815 0.000003833 22 6 0.000000412 -0.000002816 -0.000001863 23 6 -0.000000127 0.000001091 -0.000000130 24 6 0.000000093 -0.000000440 -0.000001180 25 6 -0.000000279 0.000000273 0.000005183 26 6 0.000000209 -0.000001348 -0.000001302 27 6 -0.000000108 0.000001234 -0.000000730 28 6 0.000000135 -0.000000598 -0.000001046 29 6 -0.000000194 0.000001986 -0.000000440 30 6 -0.000000122 0.000001058 -0.000000573 31 6 -0.000000250 0.000001811 -0.000000264 32 1 0.000000247 -0.000001354 -0.000002137 33 1 0.000000133 -0.000001492 0.000001438 34 1 0.000000266 -0.000002511 0.000000895 35 1 -0.000000153 0.000002073 -0.000002454 36 1 -0.000000080 0.000001574 -0.000002914 37 1 0.000000074 0.000000720 -0.000004108 38 1 -0.000000260 0.000001550 0.000001809 39 1 -0.000000380 0.000002944 0.000000651 40 1 0.000000212 -0.000001464 -0.000000811 41 1 -0.000000452 0.000003566 0.000000544 42 1 0.000000244 -0.000003053 0.000003452 43 1 0.000000544 -0.000003812 -0.000002019 44 1 -0.000000377 0.000001174 0.000006096 45 1 0.000000384 -0.000002636 -0.000001616 46 1 -0.000000212 0.000001930 -0.000000654 47 1 0.000000197 -0.000001317 -0.000001105 48 1 -0.000000393 0.000003271 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000056 RMS 0.000000009 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 59 DE= 3.09D-11 DEPred=-4.00D-12 R=-7.74D+00 Trust test=-7.74D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00216 0.00308 0.00344 0.00453 Eigenvalues --- 0.00538 0.00993 0.01238 0.01410 0.01507 Eigenvalues --- 0.01794 0.01809 0.01903 0.02060 0.02063 Eigenvalues --- 0.02127 0.02132 0.02158 0.02166 0.02175 Eigenvalues --- 0.02185 0.02188 0.02204 0.02211 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02457 Eigenvalues --- 0.02506 0.02654 0.02969 0.03851 0.04235 Eigenvalues --- 0.04752 0.04951 0.05181 0.05571 0.05599 Eigenvalues --- 0.05682 0.05892 0.06028 0.06243 0.06773 Eigenvalues --- 0.07391 0.07976 0.08847 0.09350 0.12374 Eigenvalues --- 0.13948 0.14761 0.15425 0.15954 0.16000 Eigenvalues --- 0.16005 0.16007 0.16012 0.16028 0.16043 Eigenvalues --- 0.16062 0.16104 0.16310 0.16545 0.17373 Eigenvalues --- 0.18100 0.18657 0.19864 0.20852 0.22002 Eigenvalues --- 0.22496 0.22843 0.23092 0.23617 0.23957 Eigenvalues --- 0.24240 0.24409 0.24711 0.24964 0.25008 Eigenvalues --- 0.25216 0.25672 0.25901 0.26402 0.26931 Eigenvalues --- 0.28100 0.29316 0.29329 0.30564 0.31704 Eigenvalues --- 0.32406 0.33141 0.33426 0.34339 0.34447 Eigenvalues --- 0.34522 0.34538 0.34705 0.34863 0.35166 Eigenvalues --- 0.35406 0.35435 0.35468 0.35489 0.35533 Eigenvalues --- 0.35584 0.35630 0.35936 0.36020 0.36268 Eigenvalues --- 0.38024 0.41281 0.41426 0.41974 0.42562 Eigenvalues --- 0.42853 0.43256 0.43937 0.45588 0.45930 Eigenvalues --- 0.46699 0.46844 0.47250 0.47559 0.47725 Eigenvalues --- 0.47926 0.48405 0.49811 0.52084 0.52104 Eigenvalues --- 0.53017 0.55150 0.55559 0.57424 0.61287 Eigenvalues --- 0.62144 0.65379 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-8.91949578D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87808 0.12192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 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R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 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0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 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3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.751368D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715045 2.562904 2 9 0 -3.569145 -1.141890 1.732315 3 9 0 -7.010470 -1.112026 -1.437622 4 8 0 -0.873477 0.289527 -1.258822 5 7 0 -2.130158 2.040754 0.730039 6 7 0 1.550131 -1.017927 0.230147 7 7 0 -1.822768 2.742865 -0.383034 8 7 0 -3.484065 3.761742 0.750031 9 7 0 8.660238 0.931255 -1.670426 10 6 0 -1.561191 -0.210096 -0.138944 11 6 0 -0.886811 -1.562554 0.256362 12 6 0 -1.437741 0.801624 1.025182 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805409 -2.514195 -0.940383 15 6 0 0.478307 -1.383659 0.866436 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519361 -0.243083 -1.770074 18 6 0 2.652040 -0.968857 1.055481 19 6 0 -5.304214 -1.134354 0.171261 20 6 0 -4.851054 -0.457119 -2.113407 21 6 0 -3.121537 2.659966 1.389439 22 6 0 2.404127 -1.316502 2.361228 23 6 0 -5.722503 -0.899727 -1.130316 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664992 3.762547 -0.327554 26 6 0 5.114081 -0.524594 1.273153 27 6 0 4.033027 -0.209952 -0.863096 28 6 0 6.325900 -0.140909 0.723254 29 6 0 5.239902 0.175371 -1.424874 30 6 0 6.396334 0.212354 -0.632988 31 6 0 7.644079 0.608563 -1.204824 32 1 0 -1.527241 -2.012062 1.021190 33 1 0 -0.379687 1.026513 1.181829 34 1 0 -1.858868 0.401620 1.947331 35 1 0 -0.152153 -2.101173 -1.710371 36 1 0 -1.796915 -2.678400 -1.369973 37 1 0 -0.404156 -3.480207 -0.623025 38 1 0 -1.071870 1.244839 -1.315716 39 1 0 -2.815575 0.094678 -2.522317 40 1 0 -5.989142 -1.481714 0.935498 41 1 0 -5.210968 -0.286989 -3.121827 42 1 0 -3.534973 2.283547 2.314779 43 1 0 3.087242 -1.361437 3.197302 44 1 0 -2.679228 4.528692 -1.090731 45 1 0 5.081675 -0.795701 2.323105 46 1 0 3.134190 -0.240102 -1.468346 47 1 0 7.219915 -0.113447 1.336947 48 1 0 5.293147 0.448488 -2.473449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076304 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130550 4.811440 7 N 5.931097 4.755613 6.548632 2.772548 1.351436 8 N 7.156882 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862130 15.805071 9.564150 11.109720 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672954 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959653 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140698 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641255 11.141069 5.200819 6.618301 25 C 7.073229 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717241 12.437769 6.551682 7.704219 27 C 4.977127 8.086883 11.095162 4.947712 6.751933 28 C 6.077595 9.996603 13.545154 7.479634 8.732961 29 C 6.294650 9.449991 12.317839 6.116699 7.901967 30 C 6.767109 10.331476 13.496066 7.297107 8.826208 31 C 8.191692 11.722937 14.757046 8.523699 10.066309 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271527 3.895850 7.443262 2.596875 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944506 6.934646 2.537647 5.198429 36 H 4.784301 3.889197 5.444195 3.110254 5.176052 37 H 3.821161 4.586121 7.065071 3.851675 5.940613 38 H 5.208547 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867144 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186277 6.699519 44 H 8.006409 6.396643 7.120230 4.610803 3.131536 45 H 4.433272 8.677878 12.667403 7.033616 7.911629 46 H 4.909591 7.482790 10.182107 4.047938 6.143986 47 H 6.775666 10.845175 14.532696 8.509019 9.614197 48 H 7.118505 9.937704 12.445365 6.287117 8.240334 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716003 12.702534 0.000000 10 C 3.235606 2.974555 4.501468 10.398353 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587510 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424879 4.416610 11.840964 1.535096 14 C 3.026141 5.383524 7.029942 10.099632 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317709 4.702750 12.939254 2.577695 17 C 5.504636 3.703807 4.731891 12.236488 2.548745 18 C 1.377602 5.989166 7.753944 6.865817 4.444512 19 C 6.855587 5.240280 5.255442 14.236027 3.867907 20 C 6.839732 4.733350 5.278894 13.589659 3.844831 21 C 6.057668 2.198939 1.324455 12.294773 3.606645 22 C 2.315159 6.471172 7.940738 7.774675 4.816507 23 C 7.399733 5.388398 5.502327 14.508875 4.333005 24 C 2.454786 6.709725 8.604533 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750760 4.127450 26 C 3.746061 7.844687 9.621561 4.833155 6.830240 27 C 2.830684 6.575706 8.653507 4.833759 5.640892 28 C 4.880602 8.714403 10.557784 3.511179 7.934379 29 C 4.216333 7.586749 9.679869 3.511461 6.932320 30 C 5.073881 8.603464 10.589295 2.591980 7.984031 31 C 6.468447 9.739187 11.730284 1.163398 9.302865 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968103 2.734437 4.159939 9.479698 2.160925 34 H 4.072482 3.303534 3.919849 11.136439 2.194391 35 H 2.799429 5.293154 7.178369 9.319627 2.833892 36 H 4.064514 5.510428 6.986867 11.066704 2.768307 37 H 3.257294 6.387228 7.988551 10.135151 3.502384 38 H 3.792716 1.917766 4.052259 9.743617 1.934183 39 H 5.279521 3.546137 4.960091 11.537759 2.710504 40 H 7.586387 6.078179 5.814090 15.073739 4.730559 41 H 7.581719 5.306684 5.862226 14.000037 4.714273 42 H 6.411217 3.228129 2.153158 12.900920 4.016818 43 H 3.359273 7.332960 8.684364 7.746580 5.836442 44 H 7.099097 2.103221 2.150437 11.910546 4.961049 45 H 4.111163 8.216811 9.829382 5.633541 7.108607 46 H 2.449312 5.886206 8.045946 5.652444 4.880042 47 H 5.847182 9.637789 11.398980 3.494314 8.904798 48 H 4.844581 7.763391 9.920076 3.495027 7.270873 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582764 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689299 8.338094 6.625603 4.732210 27 C 5.223746 5.875217 7.086112 5.359661 4.123700 28 C 7.366292 7.826471 9.445890 7.697775 5.979906 29 C 6.586619 7.140440 8.356281 6.634326 5.509398 30 C 7.548871 8.029290 9.459575 7.706728 6.310196 31 C 8.923278 9.353590 10.760041 9.011958 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362572 6.836581 8.595466 6.947038 4.864009 46 H 4.570771 5.310878 6.255387 4.579375 3.716537 47 H 8.305816 8.711461 10.422777 8.680763 6.876344 48 H 7.048975 7.594075 8.615180 6.951270 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827450 4.543666 4.997738 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275879 9.177870 25 C 4.912168 4.342336 7.250503 5.585155 5.076782 26 C 9.127200 9.158427 2.511253 10.494134 10.525078 27 C 8.140899 7.606725 2.482740 9.439728 8.975036 28 C 10.326640 10.156588 3.780624 11.685511 11.535638 29 C 9.462342 8.776044 3.762771 10.744366 10.134176 30 C 10.482938 9.991065 4.273865 11.805222 11.364136 31 C 11.829577 11.210138 5.702428 13.137338 12.573367 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102330 4.405329 5.371420 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798491 4.892562 7.953093 6.368144 5.533624 45 H 9.240652 9.541348 2.745902 10.611871 10.883768 46 H 7.390981 6.660389 2.670816 8.642607 8.014195 47 H 11.251054 11.180449 4.655795 12.619623 12.559115 48 H 9.810310 8.867542 4.630082 11.036482 10.190906 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822909 2.538640 9.811932 0.000000 25 C 2.090977 7.663044 5.632904 7.946341 0.000000 26 C 8.830648 3.025703 11.106257 1.403773 9.025288 27 C 8.031072 3.778099 9.783535 1.403212 7.805831 28 C 9.876374 4.409680 12.213744 2.425948 9.857855 29 C 9.165546 4.960027 11.018935 2.426825 8.749816 30 C 10.033488 5.219238 12.179913 2.803774 9.736774 31 C 11.262190 6.624175 13.451617 4.232355 10.816383 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663230 3.871271 34 H 2.646829 4.614799 5.108141 6.064804 4.137726 35 H 6.410499 4.871159 5.727891 4.901403 6.527614 36 H 6.153627 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633987 5.933047 5.355803 7.593166 38 H 3.677171 5.671237 5.124639 5.634721 3.139006 39 H 4.687873 7.285995 3.372942 7.434720 4.277023 40 H 5.057938 8.515102 2.162728 9.989809 6.336210 41 H 5.779428 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945172 5.175636 8.212557 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471601 44 H 3.136721 8.480731 6.223409 8.507917 1.081489 45 H 8.950199 2.727994 11.343157 2.165823 9.370937 46 H 7.464010 4.044412 8.887653 2.147325 7.138145 47 H 10.707016 5.068364 13.198933 3.408810 10.747338 48 H 9.519424 5.902180 11.178830 3.409979 8.883683 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709270 5.018227 6.821881 6.252929 7.061931 34 H 7.066428 6.556442 8.293559 7.862282 8.651140 35 H 6.254617 4.670152 7.192380 5.859899 7.028218 36 H 7.706287 6.351250 8.763594 7.593669 8.719457 37 H 6.540801 5.517318 7.632629 6.772120 7.738331 38 H 6.935353 5.327405 7.797736 6.402666 7.570086 39 H 8.812975 7.053308 9.703391 8.130289 9.404397 40 H 11.149514 10.261393 12.389635 11.593477 12.598811 41 H 11.224034 9.516261 12.161632 10.597835 11.881629 42 H 9.152965 8.578522 10.278509 9.768717 10.564565 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584327 8.219545 10.304758 9.042990 10.060125 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381623 3.252018 0.000000 34 H 10.014235 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046028 2.473907 4.854753 4.877653 1.774137 38 H 8.739845 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319097 4.530184 4.581186 3.546101 40 H 13.957613 4.494126 6.149624 4.650798 6.438539 41 H 13.028013 5.806058 6.602122 6.116136 5.556535 42 H 11.839103 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397666 5.926731 44 H 11.043147 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869365 7.053078 6.735439 46 H 4.596605 5.573739 4.579855 6.083525 3.784470 47 H 2.676157 8.956405 7.686190 9.113844 8.220985 48 H 2.676175 8.048882 6.773198 8.408139 6.060887 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701335 43 H 6.815378 5.592311 6.667700 8.347309 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154447 45 H 8.031089 6.780899 7.434443 9.307924 11.178509 46 H 5.501888 4.871626 4.463102 6.051664 9.516052 47 H 9.757542 8.561719 8.811087 10.753990 13.285801 48 H 7.827136 7.163656 6.518278 8.116584 11.943058 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291557 0.000000 45 H 11.655238 9.150326 2.249898 10.011746 0.000000 46 H 8.507517 8.072086 4.798737 7.528600 4.298429 47 H 13.207484 11.062068 4.700786 11.199826 2.451540 48 H 10.549774 10.209323 6.348170 9.061939 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364813330 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3132. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003146 -0.000002086 2 9 0.000000316 -0.000002330 -0.000000759 3 9 -0.000000130 0.000001410 -0.000000198 4 8 -0.000000190 0.000001459 0.000000603 5 7 -0.000000047 -0.000001128 0.000003105 6 7 0.000000096 -0.000000239 -0.000001368 7 7 -0.000000084 0.000000388 0.000003629 8 7 0.000000044 -0.000001247 0.000005232 9 7 -0.000000310 0.000002441 -0.000000031 10 6 0.000000023 0.000000075 0.000000050 11 6 0.000000120 -0.000000402 -0.000001675 12 6 0.000000136 -0.000001384 0.000001297 13 6 -0.000000018 0.000000424 0.000000056 14 6 -0.000000020 0.000001096 -0.000002855 15 6 0.000000207 -0.000001047 -0.000001672 16 6 0.000000066 -0.000000804 -0.000000363 17 6 -0.000000301 0.000001992 0.000000271 18 6 0.000000176 -0.000001195 -0.000001492 19 6 0.000000080 -0.000000487 -0.000000513 20 6 -0.000000312 0.000002336 0.000000296 21 6 -0.000000002 -0.000001719 0.000003796 22 6 0.000000416 -0.000002811 -0.000001859 23 6 -0.000000137 0.000001086 -0.000000136 24 6 0.000000091 -0.000000437 -0.000001176 25 6 -0.000000399 0.000000358 0.000005259 26 6 0.000000216 -0.000001348 -0.000001283 27 6 -0.000000118 0.000001234 -0.000000745 28 6 0.000000127 -0.000000607 -0.000001015 29 6 -0.000000219 0.000001986 -0.000000450 30 6 -0.000000142 0.000001052 -0.000000579 31 6 -0.000000172 0.000001843 -0.000000292 32 1 0.000000238 -0.000001353 -0.000002127 33 1 0.000000145 -0.000001493 0.000001435 34 1 0.000000258 -0.000002515 0.000000898 35 1 -0.000000155 0.000002077 -0.000002449 36 1 -0.000000084 0.000001575 -0.000002914 37 1 0.000000072 0.000000724 -0.000004107 38 1 -0.000000275 0.000001555 0.000001818 39 1 -0.000000369 0.000002951 0.000000654 40 1 0.000000216 -0.000001465 -0.000000814 41 1 -0.000000448 0.000003567 0.000000548 42 1 0.000000256 -0.000003058 0.000003434 43 1 0.000000547 -0.000003811 -0.000002022 44 1 -0.000000361 0.000001160 0.000006094 45 1 0.000000377 -0.000002644 -0.000001623 46 1 -0.000000212 0.000001936 -0.000000649 47 1 0.000000208 -0.000001325 -0.000001104 48 1 -0.000000393 0.000003274 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001649 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 0.000000019 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 60 Trust test= 0.00D+00 RLast= 7.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00231 0.00313 0.00337 0.00474 Eigenvalues --- 0.00537 0.00985 0.01208 0.01415 0.01509 Eigenvalues --- 0.01791 0.01812 0.01908 0.02061 0.02063 Eigenvalues --- 0.02127 0.02133 0.02159 0.02166 0.02175 Eigenvalues --- 0.02183 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02280 0.02459 Eigenvalues --- 0.02507 0.02659 0.02968 0.03853 0.04223 Eigenvalues --- 0.04749 0.04949 0.05193 0.05573 0.05599 Eigenvalues --- 0.05683 0.05885 0.06042 0.06230 0.06778 Eigenvalues --- 0.07399 0.07981 0.08845 0.09340 0.12403 Eigenvalues --- 0.13880 0.14697 0.15319 0.15939 0.15999 Eigenvalues --- 0.16006 0.16007 0.16011 0.16027 0.16030 Eigenvalues --- 0.16047 0.16106 0.16285 0.16544 0.17369 Eigenvalues --- 0.18180 0.18610 0.19649 0.20724 0.21990 Eigenvalues --- 0.22484 0.22798 0.23150 0.23708 0.23910 Eigenvalues --- 0.24217 0.24415 0.24718 0.24962 0.25010 Eigenvalues --- 0.25218 0.25669 0.25901 0.26404 0.26928 Eigenvalues --- 0.28106 0.29333 0.29385 0.30879 0.31701 Eigenvalues --- 0.32407 0.33070 0.33398 0.34347 0.34446 Eigenvalues --- 0.34525 0.34537 0.34704 0.34857 0.35162 Eigenvalues --- 0.35406 0.35436 0.35464 0.35488 0.35539 Eigenvalues --- 0.35584 0.35638 0.35925 0.36028 0.36230 Eigenvalues --- 0.38023 0.41275 0.41455 0.41915 0.42448 Eigenvalues --- 0.42845 0.43286 0.43863 0.45588 0.45799 Eigenvalues --- 0.46707 0.46888 0.47240 0.47544 0.47725 Eigenvalues --- 0.47886 0.48402 0.49957 0.52019 0.52316 Eigenvalues --- 0.53032 0.55139 0.55519 0.57504 0.61293 Eigenvalues --- 0.62119 0.65380 1.26340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.21835082D-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= 3.64569965D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.813152D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715031 2.562910 2 9 0 -3.569147 -1.141891 1.732314 3 9 0 -7.010465 -1.112035 -1.437630 4 8 0 -0.873476 0.289531 -1.258818 5 7 0 -2.130165 2.040756 0.730041 6 7 0 1.550133 -1.017924 0.230149 7 7 0 -1.822772 2.742868 -0.383031 8 7 0 -3.484077 3.761740 0.750027 9 7 0 8.660242 0.931240 -1.670434 10 6 0 -1.561191 -0.210093 -0.138941 11 6 0 -0.886810 -1.562550 0.256367 12 6 0 -1.437746 0.801627 1.025185 13 6 0 -3.038172 -0.457747 -0.476159 14 6 0 -0.805406 -2.514192 -0.940377 15 6 0 0.478308 -1.383652 0.866440 16 6 0 -3.968969 -0.907078 0.462165 17 6 0 -3.519358 -0.243084 -1.770075 18 6 0 2.652042 -0.968851 1.055483 19 6 0 -5.304213 -1.134359 0.171256 20 6 0 -4.851050 -0.457122 -2.113411 21 6 0 -3.121548 2.659965 1.389436 22 6 0 2.404128 -1.316490 2.361232 23 6 0 -5.722500 -0.899733 -1.130322 24 6 0 3.948667 -0.565585 0.491678 25 6 0 -2.664999 3.762548 -0.327554 26 6 0 5.114087 -0.524612 1.273147 27 6 0 4.033025 -0.209937 -0.863092 28 6 0 6.325906 -0.140930 0.723247 29 6 0 5.239900 0.175382 -1.424873 30 6 0 6.396336 0.212348 -0.632993 31 6 0 7.644082 0.608552 -1.204831 32 1 0 -1.527239 -2.012057 1.021195 33 1 0 -0.379693 1.026519 1.181835 34 1 0 -1.858874 0.401622 1.947334 35 1 0 -0.152152 -2.101170 -1.710365 36 1 0 -1.796912 -2.678399 -1.369966 37 1 0 -0.404151 -3.480203 -0.623017 38 1 0 -1.071869 1.244842 -1.315712 39 1 0 -2.815571 0.094679 -2.522317 40 1 0 -5.989142 -1.481721 0.935491 41 1 0 -5.210961 -0.286993 -3.121832 42 1 0 -3.534987 2.283543 2.314774 43 1 0 3.087244 -1.361421 3.197306 44 1 0 -2.679234 4.528693 -1.090731 45 1 0 5.081685 -0.795731 2.323096 46 1 0 3.134184 -0.240074 -1.468339 47 1 0 7.219925 -0.113482 1.336935 48 1 0 5.293142 0.448510 -2.473445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076300 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130550 4.811446 7 N 5.931092 4.755614 6.548634 2.772549 1.351437 8 N 7.156879 5.001772 6.401167 4.786118 2.189808 9 N 9.352730 12.862135 15.805069 9.564151 11.109733 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672952 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082248 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260291 9.979988 4.400999 5.659784 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843438 6.110970 4.205477 1.342037 22 C 1.712012 6.008831 10.154197 5.140696 5.872964 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641259 11.141069 5.200819 6.618310 25 C 7.073225 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717249 12.437771 6.551686 7.704237 27 C 4.977127 8.086884 11.095158 4.947708 6.751933 28 C 6.077594 9.996611 13.545155 7.479638 8.732980 29 C 6.294649 9.449992 12.317835 6.116696 7.901970 30 C 6.767109 10.331481 13.496065 7.297108 8.826220 31 C 8.191692 11.722942 14.757044 8.523701 10.066322 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271522 3.895851 7.443262 2.596875 2.072908 34 H 3.416539 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944504 6.934640 2.537648 5.198429 36 H 4.784302 3.889192 5.444190 3.110257 5.176052 37 H 3.821164 4.586119 7.065069 3.851676 5.940613 38 H 5.208542 4.606881 6.390356 0.977352 2.436918 39 H 6.469771 4.494315 4.497759 2.325109 3.851601 40 H 6.938154 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755732 5.454048 42 H 5.867144 3.474770 6.139172 4.881628 2.131632 43 H 2.446142 6.819233 11.113440 6.186274 6.699519 44 H 8.006404 6.396644 7.120232 4.610804 3.131536 45 H 4.433271 8.677888 12.667407 7.033622 7.911654 46 H 4.909591 7.482788 10.182101 4.047928 6.143975 47 H 6.775666 10.845185 14.532699 8.509024 9.614221 48 H 7.118505 9.937704 12.445359 6.287111 8.240331 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613482 10.716015 12.702552 0.000000 10 C 3.235608 2.974556 4.501467 10.398356 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587516 2.428937 3.609078 10.452393 1.547258 13 C 4.676025 3.424880 4.416608 11.840966 1.535096 14 C 3.026138 5.383526 7.029941 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317711 4.702749 12.939256 2.577695 17 C 5.504635 3.703809 4.731889 12.236487 2.548745 18 C 1.377602 5.989169 7.753950 6.865817 4.444513 19 C 6.855588 5.240282 5.255441 14.236029 3.867907 20 C 6.839731 4.733352 5.278891 13.589657 3.844831 21 C 6.057674 2.198940 1.324454 12.294790 3.606644 22 C 2.315159 6.471171 7.940740 7.774675 4.816507 23 C 7.399732 5.388401 5.502325 14.508874 4.333005 24 C 2.454786 6.709731 8.604543 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750774 4.127450 26 C 3.746061 7.844703 9.621584 4.833155 6.830246 27 C 2.830684 6.575703 8.653507 4.833759 5.640891 28 C 4.880602 8.714419 10.557808 3.511179 7.934385 29 C 4.216333 7.586749 9.679872 3.511461 6.932320 30 C 5.073881 8.603474 10.589310 2.591980 7.984033 31 C 6.468447 9.739198 11.730301 1.163398 9.302868 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968110 2.734436 4.159939 9.479711 2.160925 34 H 4.072488 3.303534 3.919849 11.136450 2.194391 35 H 2.799427 5.293155 7.178368 9.319623 2.833891 36 H 4.064512 5.510431 6.986865 11.066700 2.768307 37 H 3.257290 6.387229 7.988550 10.135144 3.502384 38 H 3.792716 1.917767 4.052258 9.743621 1.934182 39 H 5.279519 3.546138 4.960088 11.537756 2.710504 40 H 7.586388 6.078182 5.814089 15.073741 4.730559 41 H 7.581717 5.306686 5.862223 14.000033 4.714273 42 H 6.411224 3.228129 2.153158 12.900939 4.016816 43 H 3.359273 7.332957 8.684365 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910560 4.961050 45 H 4.111162 8.216832 9.829413 5.633541 7.108615 46 H 2.449313 5.886192 8.045933 5.652444 4.880036 47 H 5.847182 9.637811 11.399012 3.494314 8.904805 48 H 4.844582 7.763385 9.920072 3.495027 7.270870 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835176 5.829492 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439055 22 C 3.914240 4.586005 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582772 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174295 6.689313 8.338098 6.625596 4.732210 27 C 5.223746 5.875218 7.086110 5.359662 4.123700 28 C 7.366292 7.826486 9.445894 7.697768 5.979906 29 C 6.586619 7.140443 8.356279 6.634326 5.509398 30 C 7.548870 8.029300 9.459576 7.706724 6.310196 31 C 8.923278 9.353600 10.760042 9.011954 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768076 1.089821 2.828882 4.236820 3.133361 35 H 2.167457 4.190731 3.543052 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653697 4.951643 40 H 5.147964 5.092831 3.427755 5.608565 6.468562 41 H 5.633610 5.711392 3.427791 5.397043 7.033971 42 H 5.103167 2.873593 3.943451 6.408189 5.626058 43 H 4.947997 5.465566 7.199423 5.796725 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836600 8.595472 6.947028 4.864008 46 H 4.570771 5.310871 6.255381 4.579381 3.716537 47 H 8.305816 8.711480 10.422782 8.680755 6.876344 48 H 7.048975 7.594074 8.615176 6.951273 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781765 4.309113 6.827457 4.543664 4.997734 22 C 6.662615 7.301204 1.373788 8.015466 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809669 1.470285 9.275881 9.177869 25 C 4.912169 4.342336 7.250507 5.585156 5.076783 26 C 9.127205 9.158429 2.511253 10.494138 10.525079 27 C 8.140897 7.606720 2.482740 9.439727 8.975031 28 C 10.326645 10.156590 3.780623 11.685515 11.535639 29 C 9.462341 8.776040 3.762771 10.744365 10.134171 30 C 10.482940 9.991064 4.273865 11.805223 11.364134 31 C 11.829580 11.210137 5.702428 13.137339 12.573365 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631650 5.471888 5.749163 34 H 2.893255 4.122133 4.798120 4.169419 5.116660 35 H 4.551246 3.846313 4.098239 5.569467 4.994495 36 H 3.348449 3.009596 5.347762 4.130446 3.848966 37 H 4.528412 4.636722 4.297042 5.490397 5.579892 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352757 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714911 4.803132 7.102339 4.405325 5.371415 43 H 7.581395 8.341027 2.220567 8.923288 9.593643 44 H 5.798492 4.892563 7.953096 6.368146 5.533626 45 H 9.240660 9.541352 2.745902 10.611878 10.883771 46 H 7.390976 6.660381 2.670816 8.642602 8.014187 47 H 11.251061 11.180452 4.655795 12.619629 12.559117 48 H 9.810307 8.867535 4.630082 11.036478 10.190899 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077950 8.854757 0.000000 24 C 7.822920 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632905 7.946348 0.000000 26 C 8.830671 3.025703 11.106260 1.403773 9.025307 27 C 8.031073 3.778098 9.783532 1.403212 7.805828 28 C 9.876397 4.409680 12.213746 2.425948 9.857875 29 C 9.165550 4.960027 11.018931 2.426825 8.749817 30 C 10.033503 5.219238 12.179912 2.803774 9.736787 31 C 11.262207 6.624175 13.451616 4.232355 10.816397 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824961 6.132056 4.663240 3.871271 34 H 2.646830 4.614803 5.108140 6.064813 4.137726 35 H 6.410498 4.871159 5.727886 4.901401 6.527615 36 H 6.153624 5.781469 4.316401 6.398545 6.582249 37 H 7.009699 4.633987 5.933044 5.355798 7.593166 38 H 3.677170 5.671234 5.124640 5.634722 3.139006 39 H 4.687870 7.285994 3.372942 7.434718 4.277022 40 H 5.057936 8.515106 2.162728 9.989811 6.336211 41 H 5.779424 9.439991 2.145514 9.850576 5.539738 42 H 1.081145 6.945178 5.175630 8.212569 3.150593 43 H 7.615053 1.080595 9.826144 2.948869 8.471599 44 H 3.136721 8.480730 6.223411 8.507923 1.081489 45 H 8.950228 2.727994 11.343162 2.165823 9.370964 46 H 7.464000 4.044412 8.887647 2.147325 7.138130 47 H 10.707046 5.068364 13.198936 3.408810 10.747365 48 H 9.519423 5.902180 11.178824 3.409979 8.883676 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520792 8.394484 33 H 5.709287 5.018229 6.821898 6.252934 7.061943 34 H 7.066443 6.556444 8.293574 7.862287 8.651150 35 H 6.254611 4.670153 7.192374 5.859899 7.028214 36 H 7.706281 6.351251 8.763588 7.593669 8.719454 37 H 6.540789 5.517319 7.632617 6.772119 7.738324 38 H 6.935360 5.327400 7.797744 6.402663 7.570089 39 H 8.812976 7.053303 9.703391 8.130284 9.404394 40 H 11.149519 10.261392 12.389640 11.593477 12.598813 41 H 11.224034 9.516255 12.161631 10.597829 11.881626 42 H 9.152989 8.578525 10.278534 9.768723 10.564581 43 H 2.917316 4.325188 4.254351 5.325432 5.300758 44 H 9.584345 8.219541 10.304778 9.042989 10.060137 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381636 3.252017 0.000000 34 H 10.014246 2.606446 1.778893 0.000000 35 H 8.269184 3.059450 4.266033 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527124 1.776036 37 H 9.046020 2.473907 4.854754 4.877652 1.774137 38 H 8.739849 4.034339 2.600868 3.460905 3.492482 39 H 10.554817 4.319098 4.530184 4.581185 3.546099 40 H 13.957615 4.494127 6.149624 4.650798 6.438535 41 H 13.028009 5.806059 6.602122 6.116136 5.556530 42 H 11.839122 4.914934 3.580440 2.546762 6.846243 43 H 6.635087 5.143174 4.667336 5.397669 5.926732 44 H 11.043160 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844872 5.869388 7.053099 6.735430 46 H 4.596605 5.573740 4.579848 6.083521 3.784476 47 H 2.676157 8.956404 7.686212 9.113864 8.220977 48 H 2.676175 8.048882 6.773199 8.408140 6.060889 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171047 4.711906 2.412316 0.000000 40 H 4.931730 6.133107 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420210 7.187039 4.508468 5.357811 4.701331 43 H 6.815379 5.592311 6.667695 8.347307 9.354734 44 H 7.266268 8.338896 3.663047 4.661385 7.154449 45 H 8.031080 6.780883 7.434453 9.307927 11.178517 46 H 5.501893 4.871635 4.463089 6.051654 9.516048 47 H 9.757534 8.561704 8.811098 10.753992 13.285808 48 H 7.827139 7.163660 6.518272 8.116576 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485519 7.610425 0.000000 44 H 5.807396 4.167790 9.291554 0.000000 45 H 11.655240 9.150357 2.249899 10.011772 0.000000 46 H 8.507508 8.072078 4.798736 7.528583 4.298429 47 H 13.207485 11.062100 4.700786 11.199853 2.451540 48 H 10.549766 10.209323 6.348170 9.061930 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363324767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3422 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3488 3060. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003173 -0.000002162 2 9 0.000000304 -0.000002325 -0.000000774 3 9 -0.000000208 0.000001402 -0.000000209 4 8 -0.000000209 0.000001505 0.000000599 5 7 0.000000043 -0.000000940 0.000002843 6 7 0.000000073 -0.000000236 -0.000001365 7 7 -0.000000264 0.000000326 0.000003880 8 7 -0.000000146 -0.000000961 0.000005318 9 7 -0.000000270 0.000002465 -0.000000045 10 6 -0.000000065 0.000000054 0.000000151 11 6 0.000000083 -0.000000339 -0.000001667 12 6 0.000000094 -0.000001314 0.000001347 13 6 -0.000000099 0.000000406 -0.000000070 14 6 -0.000000016 0.000001084 -0.000002866 15 6 0.000000178 -0.000001079 -0.000001626 16 6 0.000000161 -0.000000773 -0.000000431 17 6 -0.000000194 0.000001971 0.000000437 18 6 0.000000217 -0.000001217 -0.000001467 19 6 0.000000099 -0.000000495 -0.000000445 20 6 -0.000000288 0.000002350 0.000000262 21 6 0.000000165 -0.000002073 0.000003891 22 6 0.000000411 -0.000002800 -0.000001852 23 6 -0.000000115 0.000001102 -0.000000148 24 6 0.000000108 -0.000000445 -0.000001166 25 6 -0.000000123 0.000000127 0.000005037 26 6 0.000000241 -0.000001336 -0.000001302 27 6 -0.000000110 0.000001244 -0.000000788 28 6 0.000000103 -0.000000602 -0.000001020 29 6 -0.000000187 0.000001976 -0.000000432 30 6 -0.000000056 0.000001088 -0.000000607 31 6 -0.000000330 0.000001785 -0.000000226 32 1 0.000000268 -0.000001355 -0.000002144 33 1 0.000000094 -0.000001500 0.000001437 34 1 0.000000290 -0.000002502 0.000000872 35 1 -0.000000156 0.000002070 -0.000002451 36 1 -0.000000067 0.000001578 -0.000002907 37 1 0.000000072 0.000000723 -0.000004112 38 1 -0.000000241 0.000001540 0.000001784 39 1 -0.000000397 0.000002934 0.000000657 40 1 0.000000199 -0.000001466 -0.000000807 41 1 -0.000000464 0.000003568 0.000000531 42 1 0.000000216 -0.000003032 0.000003485 43 1 0.000000531 -0.000003813 -0.000002019 44 1 -0.000000398 0.000001223 0.000006075 45 1 0.000000407 -0.000002618 -0.000001621 46 1 -0.000000210 0.000001920 -0.000000648 47 1 0.000000188 -0.000001312 -0.000001098 48 1 -0.000000402 0.000003268 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001648 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 0.000000027 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 61 Trust test= 0.00D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00037 0.00234 0.00295 0.00341 0.00471 Eigenvalues --- 0.00538 0.00990 0.01222 0.01408 0.01509 Eigenvalues --- 0.01792 0.01813 0.01903 0.02060 0.02063 Eigenvalues --- 0.02127 0.02132 0.02158 0.02166 0.02175 Eigenvalues --- 0.02186 0.02188 0.02204 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02506 0.02668 0.02976 0.03849 0.04264 Eigenvalues --- 0.04771 0.04956 0.05181 0.05571 0.05600 Eigenvalues --- 0.05681 0.05889 0.06062 0.06234 0.06801 Eigenvalues --- 0.07401 0.07991 0.08834 0.09345 0.12399 Eigenvalues --- 0.13769 0.14731 0.15391 0.15948 0.16001 Eigenvalues --- 0.16005 0.16007 0.16011 0.16030 0.16035 Eigenvalues --- 0.16044 0.16107 0.16306 0.16563 0.17384 Eigenvalues --- 0.18159 0.18636 0.19724 0.20682 0.21993 Eigenvalues --- 0.22487 0.22828 0.23144 0.23681 0.23901 Eigenvalues --- 0.24219 0.24398 0.24717 0.24963 0.25010 Eigenvalues --- 0.25225 0.25670 0.25901 0.26425 0.26946 Eigenvalues --- 0.28118 0.29343 0.29388 0.30787 0.31640 Eigenvalues --- 0.32441 0.33138 0.33212 0.34341 0.34447 Eigenvalues --- 0.34526 0.34537 0.34710 0.34847 0.35162 Eigenvalues --- 0.35407 0.35437 0.35467 0.35490 0.35533 Eigenvalues --- 0.35588 0.35635 0.35928 0.36020 0.36223 Eigenvalues --- 0.38069 0.41177 0.41340 0.41948 0.42497 Eigenvalues --- 0.42880 0.43327 0.43871 0.45600 0.46009 Eigenvalues --- 0.46719 0.46875 0.47254 0.47562 0.47730 Eigenvalues --- 0.47980 0.48414 0.49954 0.52062 0.52289 Eigenvalues --- 0.53040 0.55125 0.55452 0.57416 0.61309 Eigenvalues --- 0.62113 0.65433 1.26408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.10538070D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.08626 0.91374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.574591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715032 2.562908 2 9 0 -3.569147 -1.141895 1.732312 3 9 0 -7.010465 -1.112033 -1.437631 4 8 0 -0.873476 0.289534 -1.258817 5 7 0 -2.130166 2.040755 0.730044 6 7 0 1.550133 -1.017924 0.230147 7 7 0 -1.822774 2.742869 -0.383027 8 7 0 -3.484078 3.761739 0.750035 9 7 0 8.660244 0.931235 -1.670434 10 6 0 -1.561192 -0.210092 -0.138941 11 6 0 -0.886810 -1.562550 0.256365 12 6 0 -1.437746 0.801626 1.025187 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940382 15 6 0 0.478308 -1.383652 0.866438 16 6 0 -3.968969 -0.907079 0.462164 17 6 0 -3.519358 -0.243081 -1.770075 18 6 0 2.652042 -0.968851 1.055482 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851051 -0.457119 -2.113411 21 6 0 -3.121549 2.659962 1.389442 22 6 0 2.404128 -1.316490 2.361230 23 6 0 -5.722500 -0.899731 -1.130323 24 6 0 3.948667 -0.565585 0.491677 25 6 0 -2.665001 3.762549 -0.327547 26 6 0 5.114084 -0.524594 1.273151 27 6 0 4.033029 -0.209955 -0.863098 28 6 0 6.325903 -0.140914 0.723251 29 6 0 5.239906 0.175363 -1.424878 30 6 0 6.396338 0.212345 -0.632993 31 6 0 7.644084 0.608548 -1.204831 32 1 0 -1.527239 -2.012058 1.021192 33 1 0 -0.379693 1.026518 1.181837 34 1 0 -1.858874 0.401619 1.947334 35 1 0 -0.152151 -2.101166 -1.710369 36 1 0 -1.796912 -2.678396 -1.369971 37 1 0 -0.404151 -3.480201 -0.623024 38 1 0 -1.071871 1.244845 -1.315710 39 1 0 -2.815572 0.094683 -2.522316 40 1 0 -5.989142 -1.481723 0.935490 41 1 0 -5.210962 -0.286988 -3.121831 42 1 0 -3.534987 2.283539 2.314780 43 1 0 3.087243 -1.361423 3.197304 44 1 0 -2.679237 4.528695 -1.090722 45 1 0 5.081678 -0.795698 2.323104 46 1 0 3.134192 -0.240105 -1.468348 47 1 0 7.219919 -0.113452 1.336944 48 1 0 5.293151 0.448476 -2.473454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076299 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130550 4.811446 7 N 5.931091 4.755614 6.548634 2.772549 1.351437 8 N 7.156877 5.001772 6.401167 4.786118 2.189808 9 N 9.352730 12.862136 15.805071 9.564154 11.109738 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082249 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023836 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260290 9.979988 4.400999 5.659784 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843439 6.110971 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140695 5.872962 23 C 7.497746 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641259 11.141069 5.200820 6.618311 25 C 7.073223 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717246 12.437770 6.551682 7.704228 27 C 4.977127 8.086887 11.095162 4.947715 6.751946 28 C 6.077594 9.996609 13.545155 7.479636 8.732974 29 C 6.294650 9.449996 12.317838 6.116703 7.901983 30 C 6.767109 10.331482 13.496066 7.297110 8.826223 31 C 8.191692 11.722943 14.757046 8.523703 10.066326 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271521 3.895851 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944504 6.934641 2.537648 5.198430 36 H 4.784303 3.889192 5.444191 3.110257 5.176052 37 H 3.821165 4.586119 7.065069 3.851676 5.940613 38 H 5.208541 4.606881 6.390356 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851600 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195107 2.599123 4.755732 5.454048 42 H 5.867141 3.474771 6.139173 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186273 6.699518 44 H 8.006403 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677883 12.667404 7.033615 7.911636 46 H 4.909591 7.482794 10.182106 4.047941 6.143999 47 H 6.775666 10.845181 14.532697 8.509020 9.614209 48 H 7.118505 9.937710 12.445364 6.287121 8.240351 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613482 10.716021 12.702558 0.000000 10 C 3.235608 2.974556 4.501467 10.398358 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587517 2.428937 3.609078 10.452396 1.547258 13 C 4.676026 3.424880 4.416609 11.840968 1.535096 14 C 3.026138 5.383526 7.029941 10.099626 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317710 4.702749 12.939258 2.577695 17 C 5.504636 3.703808 4.731889 12.236489 2.548745 18 C 1.377602 5.989169 7.753950 6.865817 4.444513 19 C 6.855588 5.240281 5.255441 14.236030 3.867907 20 C 6.839731 4.733351 5.278891 13.589659 3.844831 21 C 6.057675 2.198940 1.324454 12.294795 3.606644 22 C 2.315159 6.471170 7.940738 7.774675 4.816506 23 C 7.399733 5.388400 5.502325 14.508876 4.333005 24 C 2.454786 6.709732 8.604544 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750781 4.127450 26 C 3.746061 7.844694 9.621574 4.833155 6.830243 27 C 2.830684 6.575718 8.653522 4.833759 5.640896 28 C 4.880602 8.714413 10.557800 3.511179 7.934383 29 C 4.216333 7.586764 9.679887 3.511461 6.932325 30 C 5.073882 8.603478 10.589314 2.591980 7.984035 31 C 6.468447 9.739203 11.730306 1.163398 9.302870 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968111 2.734436 4.159939 9.479714 2.160925 34 H 4.072489 3.303534 3.919849 11.136453 2.194391 35 H 2.799426 5.293155 7.178368 9.319622 2.833892 36 H 4.064512 5.510430 6.986865 11.066699 2.768307 37 H 3.257290 6.387229 7.988550 10.135142 3.502384 38 H 3.792717 1.917767 4.052258 9.743625 1.934182 39 H 5.279520 3.546138 4.960088 11.537759 2.710504 40 H 7.586388 6.078181 5.814089 15.073743 4.730559 41 H 7.581718 5.306685 5.862223 14.000035 4.714273 42 H 6.411225 3.228129 2.153158 12.900943 4.016816 43 H 3.359273 7.332956 8.684363 7.746580 5.836441 44 H 7.099102 2.103221 2.150437 11.910567 4.961050 45 H 4.111163 8.216815 9.829391 5.633541 7.108608 46 H 2.449313 5.886219 8.045960 5.652444 4.880046 47 H 5.847182 9.637799 11.398996 3.494314 8.904801 48 H 4.844582 7.763408 9.920097 3.495027 7.270878 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439055 22 C 3.914240 4.586003 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582773 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689307 8.338096 6.625600 4.732210 27 C 5.223746 5.875228 7.086114 5.359657 4.123700 28 C 7.366292 7.826481 9.445892 7.697771 5.979906 29 C 6.586619 7.140452 8.356283 6.634321 5.509398 30 C 7.548870 8.029302 9.459578 7.706724 6.310196 31 C 8.923278 9.353603 10.760044 9.011953 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768076 1.089821 2.828882 4.236820 3.133361 35 H 2.167457 4.190731 3.543053 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653697 4.951643 40 H 5.147965 5.092831 3.427755 5.608565 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943451 6.408190 5.626058 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836587 8.595467 6.947035 4.864008 46 H 4.570771 5.310889 6.255389 4.579371 3.716537 47 H 8.305816 8.711471 10.422779 8.680760 6.876344 48 H 7.048975 7.594088 8.615183 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309113 6.827457 4.543664 4.997735 22 C 6.662614 7.301204 1.373788 8.015465 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809669 1.470285 9.275881 9.177869 25 C 4.912169 4.342336 7.250507 5.585155 5.076782 26 C 9.127203 9.158427 2.511253 10.494136 10.525078 27 C 8.140901 7.606725 2.482740 9.439730 8.975035 28 C 10.326643 10.156588 3.780624 11.685514 11.535638 29 C 9.462345 8.776045 3.762771 10.744368 10.134175 30 C 10.482941 9.991066 4.273865 11.805224 11.364135 31 C 11.829581 11.210139 5.702428 13.137341 12.573367 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551246 3.846314 4.098239 5.569467 4.994496 36 H 3.348450 3.009596 5.347762 4.130446 3.848966 37 H 4.528412 4.636722 4.297043 5.490397 5.579893 38 H 4.023033 2.900098 4.938677 5.077835 4.220807 39 H 3.352757 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714912 4.803133 7.102338 4.405325 5.371415 43 H 7.581394 8.341027 2.220567 8.923288 9.593642 44 H 5.798492 4.892562 7.953096 6.368145 5.533625 45 H 9.240655 9.541348 2.745902 10.611874 10.883767 46 H 7.390983 6.660389 2.670816 8.642608 8.014194 47 H 11.251057 11.180449 4.655795 12.619626 12.559115 48 H 9.810313 8.867542 4.630082 11.036484 10.190906 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822921 2.538639 9.811932 0.000000 25 C 2.090977 7.663043 5.632904 7.946350 0.000000 26 C 8.830661 3.025702 11.106258 1.403773 9.025297 27 C 8.031087 3.778099 9.783535 1.403212 7.805845 28 C 9.876390 4.409680 12.213745 2.425948 9.857868 29 C 9.165563 4.960027 11.018935 2.426825 8.749833 30 C 10.033506 5.219238 12.179913 2.803774 9.736791 31 C 11.262211 6.624175 13.451618 4.232355 10.816403 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663241 3.871271 34 H 2.646830 4.614801 5.108140 6.064813 4.137726 35 H 6.410499 4.871160 5.727887 4.901400 6.527615 36 H 6.153625 5.781469 4.316402 6.398545 6.582249 37 H 7.009699 4.633988 5.933045 5.355798 7.593166 38 H 3.677171 5.671234 5.124640 5.634723 3.139006 39 H 4.687871 7.285993 3.372942 7.434718 4.277022 40 H 5.057937 8.515105 2.162728 9.989811 6.336211 41 H 5.779425 9.439991 2.145514 9.850577 5.539737 42 H 1.081145 6.945175 5.175631 8.212570 3.150593 43 H 7.615051 1.080595 9.826143 2.948869 8.471598 44 H 3.136721 8.480729 6.223410 8.507925 1.081489 45 H 8.950209 2.727994 11.343158 2.165823 9.370944 46 H 7.464024 4.044412 8.887653 2.147325 7.138158 47 H 10.707032 5.068363 13.198934 3.408810 10.747351 48 H 9.519444 5.902180 11.178830 3.409979 8.883703 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709279 5.018241 6.821893 6.252944 7.061946 34 H 7.066437 6.556453 8.293570 7.862294 8.651152 35 H 6.254614 4.670148 7.192377 5.859895 7.028213 36 H 7.706284 6.351247 8.763591 7.593665 8.719453 37 H 6.540795 5.517310 7.632622 6.772111 7.738323 38 H 6.935355 5.327411 7.797740 6.402673 7.570092 39 H 8.812974 7.053308 9.703390 8.130289 9.404396 40 H 11.149517 10.261395 12.389639 11.593480 12.598814 41 H 11.224032 9.516259 12.161631 10.597833 11.881627 42 H 9.152979 8.578537 10.278526 9.768735 10.564584 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584335 8.219558 10.304771 9.043007 10.060142 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381639 3.252017 0.000000 34 H 10.014248 2.606446 1.778893 0.000000 35 H 8.269184 3.059450 4.266033 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527124 1.776036 37 H 9.046019 2.473907 4.854754 4.877652 1.774137 38 H 8.739853 4.034339 2.600868 3.460905 3.492482 39 H 10.554820 4.319098 4.530184 4.581185 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438535 41 H 13.028011 5.806059 6.602122 6.116136 5.556531 42 H 11.839125 4.914935 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667335 5.397667 5.926732 44 H 11.043166 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869372 7.053086 6.735437 46 H 4.596605 5.573739 4.579869 6.083536 3.784465 47 H 2.676157 8.956404 7.686201 9.113855 8.220982 48 H 2.676175 8.048882 6.773215 8.408152 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171047 4.711907 2.412315 0.000000 40 H 4.931731 6.133107 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420210 7.187039 4.508468 5.357812 4.701332 43 H 6.815379 5.592313 6.667695 8.347306 9.354734 44 H 7.266267 8.338896 3.663047 4.661385 7.154449 45 H 8.031086 6.780895 7.434443 9.307923 11.178513 46 H 5.501884 4.871619 4.463109 6.051663 9.516054 47 H 9.757539 8.561712 8.811091 10.753989 13.285805 48 H 7.827132 7.163647 6.518288 8.116584 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485518 7.610423 0.000000 44 H 5.807395 4.167790 9.291553 0.000000 45 H 11.655237 9.150338 2.249898 10.011751 0.000000 46 H 8.507515 8.072100 4.798736 7.528613 4.298429 47 H 13.207483 11.062086 4.700785 11.199838 2.451540 48 H 10.549772 10.209342 6.348170 9.061959 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362608233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3363 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003125 -0.000002155 2 9 0.000000298 -0.000002321 -0.000000785 3 9 -0.000000226 0.000001398 -0.000000218 4 8 -0.000000226 0.000001525 0.000000618 5 7 -0.000000028 -0.000000855 0.000002866 6 7 -0.000000003 -0.000000242 -0.000001366 7 7 -0.000000296 0.000000254 0.000003947 8 7 -0.000000239 -0.000000982 0.000005361 9 7 -0.000000240 0.000002472 -0.000000059 10 6 -0.000000075 0.000000056 0.000000148 11 6 0.000000103 -0.000000350 -0.000001672 12 6 0.000000083 -0.000001284 0.000001340 13 6 -0.000000117 0.000000393 -0.000000052 14 6 -0.000000020 0.000001100 -0.000002858 15 6 0.000000203 -0.000001097 -0.000001661 16 6 0.000000210 -0.000000755 -0.000000459 17 6 -0.000000168 0.000001972 0.000000471 18 6 0.000000215 -0.000001193 -0.000001470 19 6 0.000000086 -0.000000498 -0.000000448 20 6 -0.000000278 0.000002355 0.000000242 21 6 0.000000282 -0.000002176 0.000003877 22 6 0.000000404 -0.000002845 -0.000001819 23 6 -0.000000114 0.000001091 -0.000000120 24 6 0.000000097 -0.000000439 -0.000001182 25 6 -0.000000028 0.000000183 0.000004958 26 6 0.000000308 -0.000001339 -0.000001277 27 6 -0.000000077 0.000001270 -0.000000840 28 6 0.000000139 -0.000000559 -0.000001215 29 6 -0.000000035 0.000001998 -0.000000336 30 6 0.000000011 0.000001109 -0.000000643 31 6 -0.000000580 0.000001706 -0.000000112 32 1 0.000000268 -0.000001358 -0.000002144 33 1 0.000000088 -0.000001506 0.000001437 34 1 0.000000297 -0.000002500 0.000000862 35 1 -0.000000162 0.000002064 -0.000002446 36 1 -0.000000065 0.000001574 -0.000002909 37 1 0.000000076 0.000000718 -0.000004114 38 1 -0.000000230 0.000001519 0.000001777 39 1 -0.000000405 0.000002933 0.000000653 40 1 0.000000200 -0.000001466 -0.000000807 41 1 -0.000000464 0.000003566 0.000000530 42 1 0.000000215 -0.000003015 0.000003460 43 1 0.000000555 -0.000003812 -0.000002006 44 1 -0.000000409 0.000001244 0.000006066 45 1 0.000000386 -0.000002661 -0.000001606 46 1 -0.000000234 0.000001945 -0.000000639 47 1 0.000000163 -0.000001349 -0.000001101 48 1 -0.000000429 0.000003282 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000047 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 62 DE= -3.05D-11 DEPred=-3.57D-12 R= 8.52D+00 Trust test= 8.52D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00038 0.00216 0.00305 0.00347 0.00472 Eigenvalues --- 0.00533 0.00986 0.01213 0.01420 0.01509 Eigenvalues --- 0.01791 0.01813 0.01906 0.02060 0.02063 Eigenvalues --- 0.02127 0.02133 0.02158 0.02165 0.02175 Eigenvalues --- 0.02184 0.02188 0.02203 0.02213 0.02232 Eigenvalues --- 0.02238 0.02261 0.02267 0.02282 0.02459 Eigenvalues --- 0.02506 0.02664 0.02976 0.03850 0.04160 Eigenvalues --- 0.04744 0.04940 0.05201 0.05570 0.05597 Eigenvalues --- 0.05684 0.05917 0.06064 0.06231 0.06772 Eigenvalues --- 0.07455 0.07990 0.08841 0.09335 0.12365 Eigenvalues --- 0.14116 0.14519 0.15173 0.15936 0.16001 Eigenvalues --- 0.16005 0.16007 0.16010 0.16030 0.16031 Eigenvalues --- 0.16070 0.16111 0.16300 0.16523 0.17381 Eigenvalues --- 0.18128 0.18602 0.19518 0.20925 0.21993 Eigenvalues --- 0.22484 0.22755 0.23122 0.23633 0.23949 Eigenvalues --- 0.24208 0.24419 0.24719 0.24959 0.25007 Eigenvalues --- 0.25211 0.25699 0.25898 0.26419 0.26932 Eigenvalues --- 0.28115 0.29340 0.29437 0.30731 0.31838 Eigenvalues --- 0.32308 0.33058 0.33545 0.34346 0.34452 Eigenvalues --- 0.34529 0.34548 0.34708 0.34871 0.35150 Eigenvalues --- 0.35406 0.35448 0.35477 0.35487 0.35547 Eigenvalues --- 0.35591 0.35637 0.35920 0.36016 0.36301 Eigenvalues --- 0.38055 0.41085 0.41449 0.41947 0.42421 Eigenvalues --- 0.42857 0.43372 0.43821 0.45558 0.46272 Eigenvalues --- 0.46743 0.47093 0.47257 0.47574 0.47731 Eigenvalues --- 0.47866 0.48463 0.50007 0.52092 0.52260 Eigenvalues --- 0.53029 0.55187 0.55923 0.57750 0.61298 Eigenvalues --- 0.62147 0.65807 1.26207 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.36919935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36896 0.63104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 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0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D87 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11638 0.00000 0.00001 -0.00000 0.00001 -3.11638 D90 0.02558 0.00000 0.00001 -0.00000 0.00001 0.02558 D91 0.02445 0.00000 0.00001 -0.00000 0.00001 0.02446 D92 -3.11677 0.00000 0.00001 -0.00000 0.00001 -3.11677 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 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3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 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 0.000018 0.000004 NO Predicted change in Energy=-6.188434D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715059 2.562903 2 9 0 -3.569144 -1.141882 1.732319 3 9 0 -7.010473 -1.112020 -1.437613 4 8 0 -0.873477 0.289519 -1.258827 5 7 0 -2.130150 2.040754 0.730032 6 7 0 1.550130 -1.017930 0.230148 7 7 0 -1.822763 2.742859 -0.383046 8 7 0 -3.484052 3.761746 0.750022 9 7 0 8.660230 0.931278 -1.670419 10 6 0 -1.561190 -0.210099 -0.138947 11 6 0 -0.886813 -1.562558 0.256363 12 6 0 -1.437736 0.801623 1.025177 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805412 -2.514202 -0.940381 15 6 0 0.478305 -1.383664 0.866436 16 6 0 -3.968969 -0.907072 0.462171 17 6 0 -3.519362 -0.243088 -1.770073 18 6 0 2.652039 -0.968862 1.055482 19 6 0 -5.304215 -1.134347 0.171267 20 6 0 -4.851057 -0.457121 -2.113404 21 6 0 -3.121525 2.659971 1.389433 22 6 0 2.404126 -1.316513 2.361227 23 6 0 -5.722505 -0.899724 -1.130311 24 6 0 3.948663 -0.565587 0.491680 25 6 0 -2.664983 3.762545 -0.327566 26 6 0 5.114081 -0.524607 1.273151 27 6 0 4.033020 -0.209935 -0.863089 28 6 0 6.325898 -0.140916 0.723254 29 6 0 5.239894 0.175394 -1.424866 30 6 0 6.396329 0.212365 -0.632984 31 6 0 7.644072 0.608580 -1.204819 32 1 0 -1.527244 -2.012063 1.021191 33 1 0 -0.379681 1.026510 1.181821 34 1 0 -1.858861 0.401622 1.947328 35 1 0 -0.152155 -2.101182 -1.710369 36 1 0 -1.796918 -2.678404 -1.369972 37 1 0 -0.404162 -3.480214 -0.623021 38 1 0 -1.071868 1.244830 -1.315725 39 1 0 -2.815577 0.094668 -2.522319 40 1 0 -5.989143 -1.481703 0.935506 41 1 0 -5.210971 -0.286994 -3.121824 42 1 0 -3.534958 2.283557 2.314777 43 1 0 3.087242 -1.361452 3.197301 44 1 0 -2.679221 4.528686 -1.090746 45 1 0 5.081679 -0.795728 2.323100 46 1 0 3.134181 -0.240077 -1.468338 47 1 0 7.219916 -0.113463 1.336945 48 1 0 5.293136 0.448524 -2.473438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076311 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811433 7 N 5.931105 4.755610 6.548629 2.772547 1.351436 8 N 7.156889 5.001772 6.401171 4.786120 2.189808 9 N 9.352730 12.862123 15.805069 9.564143 11.109699 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380920 2.822567 5.029198 15 C 1.749974 4.146089 7.839913 3.023839 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979987 4.401001 5.659774 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959659 3.843439 6.110976 4.205479 1.342037 22 C 1.712012 6.008825 10.154195 5.140702 5.872964 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641251 11.141069 5.200818 6.618292 25 C 7.073237 5.395742 6.623962 4.017294 2.090244 26 C 4.702503 8.717239 12.437769 6.551684 7.704216 27 C 4.977127 8.086876 11.095160 4.947704 6.751912 28 C 6.077595 9.996600 13.545154 7.479634 8.732954 29 C 6.294649 9.449983 12.317836 6.116690 7.901944 30 C 6.767109 10.331471 13.496064 7.297102 8.826192 31 C 8.191692 11.722930 14.757044 8.523693 10.066290 32 H 2.767191 2.330724 6.076314 3.305022 4.107749 33 H 3.271537 3.895850 7.443262 2.596874 2.072908 34 H 3.416545 2.313807 6.347286 3.356036 2.059651 35 H 4.384789 4.944509 6.934650 2.537646 5.198429 36 H 4.784298 3.889201 5.444197 3.110251 5.176052 37 H 3.821155 4.586124 7.065072 3.851674 5.940613 38 H 5.208554 4.606880 6.390354 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195107 2.599123 4.755731 5.454050 42 H 5.867149 3.474775 6.139184 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186281 6.699523 44 H 8.006418 6.396640 7.120227 4.610803 3.131536 45 H 4.433273 8.677878 12.667404 7.033622 7.911636 46 H 4.909590 7.482782 10.182104 4.047924 6.143957 47 H 6.775667 10.845173 14.532696 8.509020 9.614194 48 H 7.118504 9.937695 12.445362 6.287104 8.240304 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613481 10.715984 12.702507 0.000000 10 C 3.235603 2.974554 4.501468 10.398345 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587503 2.428937 3.609078 10.452366 1.547258 13 C 4.676023 3.424877 4.416612 11.840959 1.535097 14 C 3.026143 5.383523 7.029943 10.099637 2.553896 15 C 1.299012 4.887159 6.495312 8.873471 2.558826 16 C 5.525085 4.317706 4.702751 12.939248 2.577695 17 C 5.504635 3.703806 4.731894 12.236484 2.548745 18 C 1.377602 5.989164 7.753939 6.865816 4.444511 19 C 6.855586 5.240277 5.255443 14.236023 3.867907 20 C 6.839732 4.733348 5.278897 13.589657 3.844831 21 C 6.057660 2.198939 1.324455 12.294748 3.606646 22 C 2.315159 6.471177 7.940739 7.774675 4.816509 23 C 7.399732 5.388396 5.502329 14.508872 4.333005 24 C 2.454786 6.709718 8.604521 5.395753 5.557206 25 C 6.397746 1.323696 1.353540 11.750736 4.127449 26 C 3.746061 7.844688 9.621558 4.833155 6.830240 27 C 2.830684 6.575685 8.653482 4.833758 5.640884 28 C 4.880602 8.714399 10.557775 3.511179 7.934377 29 C 4.216332 7.586725 9.679840 3.511460 6.932312 30 C 5.073881 8.603449 10.589274 2.591979 7.984025 31 C 6.468446 9.739169 11.730260 1.163398 9.302858 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968094 2.734438 4.159938 9.479680 2.160925 34 H 4.072475 3.303534 3.919849 11.136423 2.194391 35 H 2.799431 5.293152 7.178370 9.319632 2.833892 36 H 4.064516 5.510425 6.986868 11.066708 2.768306 37 H 3.257299 6.387226 7.988552 10.135162 3.502384 38 H 3.792714 1.917765 4.052259 9.743607 1.934183 39 H 5.279521 3.546137 4.960094 11.537755 2.710504 40 H 7.586386 6.078176 5.814090 15.073734 4.730559 41 H 7.581719 5.306682 5.862230 14.000035 4.714273 42 H 6.411209 3.228129 2.153158 12.900894 4.016819 43 H 3.359274 7.332967 8.684367 7.746581 5.836444 44 H 7.099092 2.103221 2.150437 11.910521 4.961049 45 H 4.111163 8.216821 9.829389 5.633540 7.108610 46 H 2.449312 5.886176 8.045913 5.652444 4.880030 47 H 5.847182 9.637789 11.398975 3.494314 8.904797 48 H 4.844581 7.763359 9.920039 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439052 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582756 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239366 6.575035 6.147306 26 C 6.174296 6.689296 8.338094 6.625603 4.732210 27 C 5.223746 5.875200 7.086107 5.359668 4.123700 28 C 7.366292 7.826465 9.445889 7.697776 5.979906 29 C 6.586619 7.140421 8.356274 6.634333 5.509398 30 C 7.548870 8.029277 9.459571 7.706732 6.310196 31 C 8.923278 9.353575 10.760036 9.011962 7.720580 32 H 1.094152 2.815113 2.634551 2.149640 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236821 3.133356 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751513 39 H 3.766643 3.870783 2.131076 3.653695 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626054 43 H 4.947997 5.465568 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036973 7.289447 6.982580 45 H 6.362572 6.836585 8.595468 6.947035 4.864009 46 H 4.570770 5.310855 6.255379 4.579386 3.716536 47 H 8.305816 8.711458 10.422776 8.680763 6.876344 48 H 7.048974 7.594052 8.615171 6.951280 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309120 6.827444 4.543668 4.997741 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275877 9.177869 25 C 4.912167 4.342336 7.250500 5.585153 5.076782 26 C 9.127199 9.158429 2.511254 10.494133 10.525079 27 C 8.140893 7.606721 2.482740 9.439724 8.975033 28 C 10.326638 10.156588 3.780624 11.685509 11.535638 29 C 9.462336 8.776039 3.762771 10.744361 10.134173 30 C 10.482933 9.991063 4.273865 11.805218 11.364134 31 C 11.829572 11.210134 5.702427 13.137334 12.573364 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631638 5.471888 5.749163 34 H 2.893255 4.122134 4.798107 4.169419 5.116661 35 H 4.551252 3.846318 4.098241 5.569475 4.994503 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579893 38 H 4.023032 2.900096 4.938678 5.077833 4.220805 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102322 4.405334 5.371426 43 H 7.581392 8.341029 2.220567 8.923284 9.593643 44 H 5.798488 4.892561 7.953091 6.368141 5.533623 45 H 9.240653 9.541351 2.745903 10.611872 10.883771 46 H 7.390973 6.660382 2.670816 8.642601 8.014190 47 H 11.251052 11.180450 4.655795 12.619622 12.559116 48 H 9.810302 8.867535 4.630082 11.036476 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822898 2.538640 9.811931 0.000000 25 C 2.090977 7.663049 5.632902 7.946332 0.000000 26 C 8.830643 3.025703 11.106257 1.403773 9.025287 27 C 8.031048 3.778099 9.783532 1.403212 7.805808 28 C 9.876364 4.409680 12.213743 2.425948 9.857849 29 C 9.165519 4.960028 11.018931 2.426825 8.749789 30 C 10.033468 5.219239 12.179910 2.803774 9.736756 31 C 11.262167 6.624175 13.451614 4.232355 10.816362 32 H 4.950277 4.211313 4.844221 5.688429 6.038186 33 H 3.198282 3.824963 6.132056 4.663220 3.871271 34 H 2.646829 4.614798 5.108141 6.064795 4.137726 35 H 6.410500 4.871157 5.727895 4.901405 6.527614 36 H 6.153629 5.781468 4.316408 6.398550 6.582246 37 H 7.009701 4.633985 5.933047 5.355809 7.593165 38 H 3.677172 5.671243 5.124638 5.634718 3.139006 39 H 4.687877 7.285997 3.372942 7.434720 4.277024 40 H 5.057940 8.515101 2.162728 9.989806 6.336207 41 H 5.779432 9.439993 2.145514 9.850579 5.539738 42 H 1.081145 6.945170 5.175642 8.212544 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471607 44 H 3.136721 8.480737 6.223406 8.507910 1.081489 45 H 8.950203 2.727995 11.343159 2.165824 9.370947 46 H 7.463979 4.044412 8.887649 2.147325 7.138112 47 H 10.707011 5.068364 13.198933 3.408810 10.747337 48 H 9.519390 5.902180 11.178825 3.409979 8.883646 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709266 5.018205 6.821873 6.252907 7.061916 34 H 7.066423 6.556425 8.293551 7.862264 8.651126 35 H 6.254616 4.670159 7.192380 5.859906 7.028221 36 H 7.706287 6.351256 8.763595 7.593676 8.719461 37 H 6.540802 5.517331 7.632632 6.772134 7.738340 38 H 6.935356 5.327392 7.797736 6.402652 7.570078 39 H 8.812977 7.053305 9.703392 8.130285 9.404395 40 H 11.149512 10.261389 12.389633 11.593473 12.598807 41 H 11.224035 9.516260 12.161633 10.597832 11.881628 42 H 9.152958 8.578498 10.278497 9.768691 10.564544 43 H 2.917317 4.325189 4.254352 5.325433 5.300759 44 H 9.584328 8.219522 10.304754 9.042963 10.060108 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381606 3.252020 0.000000 34 H 10.014220 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266028 4.749276 0.000000 36 H 9.998192 2.496877 4.716630 4.527127 1.776036 37 H 9.046037 2.473906 4.854752 4.877653 1.774137 38 H 8.739836 4.034339 2.600870 3.460906 3.492480 39 H 10.554817 4.319095 4.530185 4.581186 3.546102 40 H 13.957608 4.494126 6.149624 4.650799 6.438543 41 H 13.028012 5.806056 6.602123 6.116137 5.556537 42 H 11.839080 4.914940 3.580437 2.546762 6.846247 43 H 6.635087 5.143173 4.667341 5.397666 5.926729 44 H 11.043125 6.969127 4.766307 5.189946 7.122159 45 H 4.580846 6.844874 5.869371 7.053080 6.735436 46 H 4.596605 5.573740 4.579826 6.083504 3.784481 47 H 2.676157 8.956405 7.686187 9.113839 8.220984 48 H 2.676175 8.048882 6.773171 8.408117 6.060897 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822003 0.000000 39 H 3.171041 4.711904 2.412314 0.000000 40 H 4.931741 6.133112 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420219 7.187044 4.508470 5.357820 4.701340 43 H 6.815377 5.592308 6.667706 8.347311 9.354728 44 H 7.266263 8.338894 3.663046 4.661385 7.154444 45 H 8.031086 6.780895 7.434451 9.307928 11.178509 46 H 5.501896 4.871645 4.463081 6.051657 9.516047 47 H 9.757542 8.561720 8.811090 10.753992 13.285800 48 H 7.827144 7.163674 6.518258 8.116577 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485520 7.610418 0.000000 44 H 5.807393 4.167790 9.291564 0.000000 45 H 11.655241 9.150327 2.249900 10.011758 0.000000 46 H 8.507513 8.072057 4.798736 7.528567 4.298429 47 H 13.207486 11.062060 4.700787 11.199827 2.451540 48 H 10.549770 10.209290 6.348171 9.061900 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367409238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2528 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2360 2252. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003152 -0.000002040 2 9 0.000000333 -0.000002338 -0.000000708 3 9 -0.000000137 0.000001413 -0.000000202 4 8 -0.000000225 0.000001461 0.000000600 5 7 0.000000065 -0.000001092 0.000002867 6 7 0.000000114 -0.000000246 -0.000001401 7 7 -0.000000191 0.000000483 0.000003717 8 7 -0.000000067 -0.000001116 0.000005219 9 7 -0.000000269 0.000002449 -0.000000042 10 6 0.000000027 0.000000104 0.000000041 11 6 0.000000143 -0.000000414 -0.000001675 12 6 0.000000133 -0.000001433 0.000001301 13 6 -0.000000007 0.000000414 0.000000097 14 6 -0.000000026 0.000001112 -0.000002842 15 6 0.000000156 -0.000001034 -0.000001703 16 6 0.000000102 -0.000000772 -0.000000462 17 6 -0.000000313 0.000001996 0.000000269 18 6 0.000000270 -0.000001181 -0.000001434 19 6 0.000000024 -0.000000496 -0.000000528 20 6 -0.000000260 0.000002349 0.000000284 21 6 -0.000000035 -0.000001742 0.000003904 22 6 0.000000398 -0.000002795 -0.000001916 23 6 -0.000000139 0.000001069 -0.000000091 24 6 0.000000081 -0.000000438 -0.000001178 25 6 -0.000000215 0.000000174 0.000005207 26 6 0.000000141 -0.000001357 -0.000001303 27 6 -0.000000168 0.000001189 -0.000000624 28 6 0.000000121 -0.000000623 -0.000000928 29 6 -0.000000311 0.000001987 -0.000000543 30 6 -0.000000095 0.000001046 -0.000000531 31 6 -0.000000127 0.000001865 -0.000000334 32 1 0.000000229 -0.000001360 -0.000002129 33 1 0.000000142 -0.000001496 0.000001441 34 1 0.000000258 -0.000002522 0.000000906 35 1 -0.000000156 0.000002072 -0.000002448 36 1 -0.000000086 0.000001570 -0.000002918 37 1 0.000000077 0.000000719 -0.000004105 38 1 -0.000000263 0.000001547 0.000001845 39 1 -0.000000387 0.000002949 0.000000654 40 1 0.000000222 -0.000001464 -0.000000814 41 1 -0.000000451 0.000003565 0.000000553 42 1 0.000000231 -0.000003076 0.000003472 43 1 0.000000537 -0.000003807 -0.000002041 44 1 -0.000000382 0.000001165 0.000006118 45 1 0.000000363 -0.000002639 -0.000001646 46 1 -0.000000198 0.000001936 -0.000000664 47 1 0.000000215 -0.000001316 -0.000001114 48 1 -0.000000379 0.000003273 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006118 RMS 0.000001648 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 0.000000027 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 63 DE= 3.23D-11 DEPred=-6.19D-12 R=-5.22D+00 Trust test=-5.22D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00036 0.00217 0.00314 0.00338 0.00468 Eigenvalues --- 0.00539 0.00992 0.01237 0.01414 0.01506 Eigenvalues --- 0.01796 0.01811 0.01906 0.02061 0.02063 Eigenvalues --- 0.02127 0.02132 0.02159 0.02166 0.02175 Eigenvalues --- 0.02184 0.02188 0.02204 0.02211 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02455 Eigenvalues --- 0.02506 0.02669 0.02967 0.03855 0.04248 Eigenvalues --- 0.04759 0.04952 0.05192 0.05575 0.05599 Eigenvalues --- 0.05683 0.05897 0.06081 0.06261 0.06789 Eigenvalues --- 0.07432 0.07974 0.08842 0.09346 0.12394 Eigenvalues --- 0.13829 0.14727 0.15407 0.15960 0.16000 Eigenvalues --- 0.16005 0.16008 0.16015 0.16028 0.16034 Eigenvalues --- 0.16062 0.16106 0.16303 0.16566 0.17390 Eigenvalues --- 0.18144 0.18667 0.19942 0.20736 0.21998 Eigenvalues --- 0.22488 0.22857 0.23098 0.23632 0.23953 Eigenvalues --- 0.24235 0.24402 0.24721 0.24962 0.25009 Eigenvalues --- 0.25225 0.25688 0.25898 0.26387 0.26946 Eigenvalues --- 0.28133 0.29344 0.29422 0.30556 0.31690 Eigenvalues --- 0.32503 0.33159 0.33372 0.34316 0.34447 Eigenvalues --- 0.34516 0.34537 0.34718 0.34864 0.35167 Eigenvalues --- 0.35407 0.35436 0.35475 0.35490 0.35530 Eigenvalues --- 0.35593 0.35638 0.35937 0.36032 0.36252 Eigenvalues --- 0.38081 0.41207 0.41438 0.41916 0.42582 Eigenvalues --- 0.42783 0.43358 0.43912 0.45621 0.45813 Eigenvalues --- 0.46694 0.46855 0.47281 0.47556 0.47754 Eigenvalues --- 0.47926 0.48456 0.49791 0.52133 0.52281 Eigenvalues --- 0.53050 0.55216 0.55545 0.57528 0.61331 Eigenvalues --- 0.62122 0.65440 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-7.25425475D-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: 0.80631 0.19369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 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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 0.000012 0.000004 NO Predicted change in Energy=-1.847460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562907 2 9 0 -3.569146 -1.141891 1.732314 3 9 0 -7.010467 -1.112030 -1.437626 4 8 0 -0.873476 0.289529 -1.258820 5 7 0 -2.130161 2.040755 0.730039 6 7 0 1.550132 -1.017926 0.230148 7 7 0 -1.822770 2.742866 -0.383034 8 7 0 -3.484070 3.761741 0.750028 9 7 0 8.660239 0.931249 -1.670430 10 6 0 -1.561191 -0.210094 -0.138943 11 6 0 -0.886810 -1.562552 0.256365 12 6 0 -1.437743 0.801626 1.025184 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805407 -2.514194 -0.940380 15 6 0 0.478307 -1.383655 0.866438 16 6 0 -3.968969 -0.907077 0.462166 17 6 0 -3.519359 -0.243084 -1.770074 18 6 0 2.652041 -0.968854 1.055482 19 6 0 -5.304213 -1.134357 0.171259 20 6 0 -4.851052 -0.457121 -2.113409 21 6 0 -3.121542 2.659966 1.389437 22 6 0 2.404128 -1.316496 2.361230 23 6 0 -5.722502 -0.899730 -1.130319 24 6 0 3.948666 -0.565585 0.491678 25 6 0 -2.664995 3.762548 -0.327555 26 6 0 5.114084 -0.524604 1.273149 27 6 0 4.033025 -0.209943 -0.863093 28 6 0 6.325903 -0.140921 0.723250 29 6 0 5.239900 0.175379 -1.424873 30 6 0 6.396335 0.212352 -0.632990 31 6 0 7.644079 0.608559 -1.204828 32 1 0 -1.527240 -2.012059 1.021193 33 1 0 -0.379690 1.026516 1.181832 34 1 0 -1.858871 0.401621 1.947332 35 1 0 -0.152152 -2.101172 -1.710367 36 1 0 -1.796914 -2.678400 -1.369969 37 1 0 -0.404154 -3.480206 -0.623020 38 1 0 -1.071869 1.244840 -1.315715 39 1 0 -2.815573 0.094678 -2.522317 40 1 0 -5.989142 -1.481718 0.935495 41 1 0 -5.210964 -0.286992 -3.121829 42 1 0 -3.534980 2.283546 2.314776 43 1 0 3.087243 -1.361430 3.197304 44 1 0 -2.679231 4.528692 -1.090732 45 1 0 5.081681 -0.795719 2.323100 46 1 0 3.134186 -0.240085 -1.468342 47 1 0 7.219920 -0.113466 1.336941 48 1 0 5.293143 0.448502 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076303 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130550 4.811443 7 N 5.931095 4.755614 6.548633 2.772548 1.351436 8 N 7.156881 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862132 15.805070 9.564150 11.109726 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672954 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082250 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260289 9.979988 4.400999 5.659781 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959653 3.843439 6.110972 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140697 5.872963 23 C 7.497746 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641257 11.141069 5.200819 6.618305 25 C 7.073228 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717245 12.437770 6.551684 7.704228 27 C 4.977127 8.086883 11.095160 4.947709 6.751932 28 C 6.077595 9.996607 13.545155 7.479636 8.732971 29 C 6.294649 9.449991 12.317836 6.116697 7.901967 30 C 6.767109 10.331478 13.496065 7.297107 8.826214 31 C 8.191692 11.722939 14.757045 8.523699 10.066314 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596875 2.072908 34 H 3.416541 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944505 6.934643 2.537647 5.198429 36 H 4.784301 3.889194 5.444192 3.110256 5.176052 37 H 3.821162 4.586120 7.065070 3.851675 5.940613 38 H 5.208545 4.606881 6.390356 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755732 5.454049 42 H 5.867145 3.474772 6.139175 4.881629 2.131632 43 H 2.446142 6.819231 11.113439 6.186275 6.699520 44 H 8.006407 6.396644 7.120232 4.610804 3.131536 45 H 4.433271 8.677884 12.667405 7.033620 7.911643 46 H 4.909590 7.482788 10.182103 4.047931 6.143978 47 H 6.775666 10.845180 14.532697 8.509022 9.614210 48 H 7.118505 9.937703 12.445361 6.287113 8.240330 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716008 12.702541 0.000000 10 C 3.235607 2.974555 4.501468 10.398353 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587513 2.428937 3.609078 10.452387 1.547258 13 C 4.676025 3.424880 4.416610 11.840964 1.535096 14 C 3.026140 5.383525 7.029941 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873471 2.558826 16 C 5.525088 4.317710 4.702750 12.939254 2.577695 17 C 5.504636 3.703808 4.731890 12.236486 2.548745 18 C 1.377602 5.989168 7.753947 6.865816 4.444513 19 C 6.855587 5.240281 5.255442 14.236027 3.867907 20 C 6.839731 4.733351 5.278893 13.589658 3.844831 21 C 6.057671 2.198940 1.324455 12.294780 3.606645 22 C 2.315159 6.471172 7.940739 7.774675 4.816507 23 C 7.399733 5.388400 5.502327 14.508874 4.333005 24 C 2.454786 6.709727 8.604537 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750765 4.127450 26 C 3.746061 7.844696 9.621573 4.833155 6.830243 27 C 2.830684 6.575703 8.653505 4.833759 5.640891 28 C 4.880602 8.714411 10.557796 3.511179 7.934382 29 C 4.216333 7.586747 9.679868 3.511461 6.932319 30 C 5.073881 8.603468 10.589301 2.591979 7.984032 31 C 6.468447 9.739191 11.730291 1.163398 9.302866 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968106 2.734437 4.159939 9.479704 2.160925 34 H 4.072485 3.303534 3.919849 11.136444 2.194391 35 H 2.799428 5.293155 7.178369 9.319625 2.833892 36 H 4.064513 5.510429 6.986866 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135148 3.502384 38 H 3.792716 1.917766 4.052258 9.743619 1.934182 39 H 5.279520 3.546138 4.960089 11.537757 2.710504 40 H 7.586387 6.078181 5.814090 15.073740 4.730559 41 H 7.581718 5.306685 5.862225 14.000034 4.714273 42 H 6.411221 3.228129 2.153158 12.900928 4.016817 43 H 3.359273 7.332959 8.684365 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910551 4.961050 45 H 4.111162 8.216823 9.829399 5.633541 7.108611 46 H 2.449313 5.886196 8.045937 5.652444 4.880038 47 H 5.847182 9.637800 11.398996 3.494314 8.904801 48 H 4.844581 7.763385 9.920072 3.495027 7.270870 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582768 7.054378 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689306 8.338096 6.625599 4.732210 27 C 5.223746 5.875216 7.086110 5.359662 4.123700 28 C 7.366292 7.826478 9.445892 7.697771 5.979906 29 C 6.586619 7.140440 8.356279 6.634326 5.509398 30 C 7.548870 8.029294 9.459575 7.706726 6.310196 31 C 8.923278 9.353595 10.760041 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465567 7.199423 5.796725 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836592 8.595469 6.947032 4.864009 46 H 4.570771 5.310873 6.255383 4.579379 3.716537 47 H 8.305816 8.711471 10.422780 8.680759 6.876344 48 H 7.048974 7.594073 8.615177 6.951272 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827454 4.543665 4.997736 22 C 6.662614 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809669 1.470285 9.275880 9.177869 25 C 4.912169 4.342336 7.250505 5.585155 5.076783 26 C 9.127203 9.158428 2.511253 10.494136 10.525079 27 C 8.140897 7.606722 2.482740 9.439727 8.975033 28 C 10.326642 10.156589 3.780623 11.685513 11.535638 29 C 9.462341 8.776041 3.762771 10.744365 10.134173 30 C 10.482939 9.991064 4.273865 11.805222 11.364134 31 C 11.829578 11.210137 5.702427 13.137338 12.573365 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551248 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102334 4.405328 5.371418 43 H 7.581394 8.341027 2.220567 8.923287 9.593643 44 H 5.798492 4.892562 7.953094 6.368145 5.533625 45 H 9.240656 9.541350 2.745902 10.611875 10.883770 46 H 7.390977 6.660384 2.670816 8.642604 8.014190 47 H 11.251057 11.180450 4.655795 12.619626 12.559116 48 H 9.810308 8.867538 4.630082 11.036479 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822915 2.538639 9.811932 0.000000 25 C 2.090977 7.663045 5.632904 7.946344 0.000000 26 C 8.830660 3.025703 11.106258 1.403773 9.025298 27 C 8.031071 3.778098 9.783533 1.403212 7.805828 28 C 9.876386 4.409680 12.213745 2.425948 9.857865 29 C 9.165546 4.960027 11.018933 2.426825 8.749814 30 C 10.033494 5.219238 12.179912 2.803774 9.736779 31 C 11.262197 6.624175 13.451616 4.232355 10.816389 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824961 6.132056 4.663235 3.871271 34 H 2.646829 4.614802 5.108140 6.064808 4.137726 35 H 6.410499 4.871159 5.727889 4.901402 6.527615 36 H 6.153626 5.781468 4.316403 6.398547 6.582248 37 H 7.009700 4.633987 5.933045 5.355801 7.593166 38 H 3.677171 5.671236 5.124640 5.634721 3.139006 39 H 4.687872 7.285995 3.372942 7.434718 4.277023 40 H 5.057938 8.515104 2.162728 9.989810 6.336211 41 H 5.779426 9.439992 2.145514 9.850577 5.539738 42 H 1.081145 6.945175 5.175633 8.212563 3.150593 43 H 7.615052 1.080595 9.826143 2.948870 8.471601 44 H 3.136721 8.480731 6.223410 8.507920 1.081489 45 H 8.950215 2.727994 11.343160 2.165823 9.370952 46 H 7.464003 4.044412 8.887649 2.147325 7.138134 47 H 10.707032 5.068364 13.198934 3.408810 10.747352 48 H 9.519421 5.902180 11.178826 3.409979 8.883677 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394485 33 H 5.709279 5.018227 6.821890 6.252930 7.061937 34 H 7.066436 6.556443 8.293567 7.862284 8.651145 35 H 6.254613 4.670153 7.192376 5.859899 7.028216 36 H 7.706284 6.351251 8.763591 7.593670 8.719455 37 H 6.540795 5.517319 7.632623 6.772121 7.738329 38 H 6.935357 5.327402 7.797740 6.402664 7.570087 39 H 8.812976 7.053305 9.703391 8.130286 9.404395 40 H 11.149516 10.261392 12.389638 11.593476 12.598812 41 H 11.224034 9.516258 12.161632 10.597831 11.881627 42 H 9.152978 8.578522 10.278521 9.768719 10.564572 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584336 8.219541 10.304768 9.042988 10.060130 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381629 3.252017 0.000000 34 H 10.014240 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527124 1.776036 37 H 9.046024 2.473907 4.854753 4.877652 1.774137 38 H 8.739846 4.034339 2.600869 3.460905 3.492482 39 H 10.554818 4.319098 4.530184 4.581185 3.546101 40 H 13.957613 4.494127 6.149624 4.650798 6.438537 41 H 13.028011 5.806059 6.602122 6.116136 5.556533 42 H 11.839111 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667337 5.397668 5.926731 44 H 11.043152 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844873 5.869378 7.053090 6.735434 46 H 4.596605 5.573740 4.579850 6.083522 3.784473 47 H 2.676157 8.956404 7.686201 9.113855 8.220980 48 H 2.676175 8.048882 6.773197 8.408138 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357813 4.701334 43 H 6.815378 5.592311 6.667698 8.347308 9.354732 44 H 7.266266 8.338895 3.663047 4.661385 7.154448 45 H 8.031084 6.780890 7.434449 9.307926 11.178513 46 H 5.501891 4.871632 4.463093 6.051658 9.516050 47 H 9.757538 8.561711 8.811093 10.753991 13.285805 48 H 7.827138 7.163660 6.518273 8.116579 11.943056 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610423 0.000000 44 H 5.807395 4.167790 9.291556 0.000000 45 H 11.655239 9.150343 2.249898 10.011760 0.000000 46 H 8.507512 8.072080 4.798736 7.528588 4.298429 47 H 13.207484 11.062084 4.700786 11.199840 2.451540 48 H 10.549769 10.209320 6.348170 9.061931 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364160845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2828 2533. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3447 3143. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000517 -0.000003147 -0.000002080 2 9 0.000000337 -0.000002342 -0.000000665 3 9 -0.000000106 0.000001421 -0.000000190 4 8 -0.000000194 0.000001421 0.000000571 5 7 0.000000110 -0.000001238 0.000003079 6 7 0.000000187 -0.000000170 -0.000001413 7 7 -0.000000123 0.000000574 0.000003387 8 7 0.000000161 -0.000001295 0.000005199 9 7 -0.000000235 0.000002480 -0.000000057 10 6 0.000000037 0.000000022 0.000000094 11 6 0.000000078 -0.000000357 -0.000001723 12 6 0.000000188 -0.000001576 0.000001323 13 6 0.000000042 0.000000452 0.000000069 14 6 -0.000000018 0.000001115 -0.000002846 15 6 0.000000108 -0.000001109 -0.000001620 16 6 -0.000000024 -0.000000802 -0.000000437 17 6 -0.000000328 0.000001984 0.000000226 18 6 0.000000272 -0.000001211 -0.000001386 19 6 0.000000044 -0.000000474 -0.000000553 20 6 -0.000000319 0.000002331 0.000000312 21 6 -0.000000294 -0.000001451 0.000003905 22 6 0.000000394 -0.000002813 -0.000001946 23 6 -0.000000125 0.000001088 -0.000000090 24 6 0.000000111 -0.000000445 -0.000001159 25 6 -0.000000393 0.000000231 0.000005360 26 6 0.000000135 -0.000001356 -0.000001351 27 6 -0.000000144 0.000001207 -0.000000657 28 6 0.000000091 -0.000000632 -0.000000936 29 6 -0.000000285 0.000001988 -0.000000510 30 6 -0.000000019 0.000001091 -0.000000570 31 6 -0.000000291 0.000001795 -0.000000257 32 1 0.000000238 -0.000001359 -0.000002120 33 1 0.000000156 -0.000001458 0.000001434 34 1 0.000000246 -0.000002504 0.000000919 35 1 -0.000000152 0.000002074 -0.000002454 36 1 -0.000000087 0.000001575 -0.000002914 37 1 0.000000075 0.000000724 -0.000004104 38 1 -0.000000277 0.000001606 0.000001824 39 1 -0.000000363 0.000002942 0.000000641 40 1 0.000000229 -0.000001453 -0.000000815 41 1 -0.000000443 0.000003566 0.000000543 42 1 0.000000280 -0.000003087 0.000003464 43 1 0.000000507 -0.000003816 -0.000002049 44 1 -0.000000361 0.000001132 0.000006106 45 1 0.000000410 -0.000002634 -0.000001644 46 1 -0.000000194 0.000001941 -0.000000660 47 1 0.000000208 -0.000001319 -0.000001110 48 1 -0.000000387 0.000003290 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001651 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 0.000000048 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 64 DE= -1.59D-11 DEPred=-1.85D-12 R= 8.62D+00 Trust test= 8.62D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00037 0.00218 0.00318 0.00355 0.00481 Eigenvalues --- 0.00544 0.00984 0.01202 0.01413 0.01509 Eigenvalues --- 0.01792 0.01818 0.01900 0.02060 0.02063 Eigenvalues --- 0.02127 0.02132 0.02157 0.02165 0.02175 Eigenvalues --- 0.02186 0.02188 0.02203 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02284 0.02457 Eigenvalues --- 0.02506 0.02675 0.02971 0.03853 0.04184 Eigenvalues --- 0.04759 0.04949 0.05206 0.05573 0.05601 Eigenvalues --- 0.05682 0.05901 0.06090 0.06236 0.06782 Eigenvalues --- 0.07450 0.08075 0.08848 0.09346 0.12395 Eigenvalues --- 0.13974 0.14605 0.15231 0.15928 0.15991 Eigenvalues --- 0.16004 0.16005 0.16010 0.16030 0.16031 Eigenvalues --- 0.16055 0.16109 0.16284 0.16551 0.17399 Eigenvalues --- 0.18153 0.18579 0.19628 0.20895 0.22000 Eigenvalues --- 0.22492 0.22791 0.23189 0.23710 0.23959 Eigenvalues --- 0.24210 0.24393 0.24720 0.24962 0.25016 Eigenvalues --- 0.25229 0.25702 0.25901 0.26413 0.26941 Eigenvalues --- 0.28138 0.29357 0.29448 0.30835 0.31685 Eigenvalues --- 0.32382 0.33148 0.33557 0.34341 0.34449 Eigenvalues --- 0.34519 0.34538 0.34721 0.34887 0.35151 Eigenvalues --- 0.35407 0.35439 0.35464 0.35488 0.35538 Eigenvalues --- 0.35595 0.35639 0.35949 0.36066 0.36182 Eigenvalues --- 0.38128 0.41145 0.41351 0.41924 0.42434 Eigenvalues --- 0.42817 0.43311 0.43854 0.45574 0.45654 Eigenvalues --- 0.46738 0.46882 0.47249 0.47545 0.47745 Eigenvalues --- 0.47952 0.48608 0.49890 0.52011 0.52468 Eigenvalues --- 0.53135 0.55254 0.55662 0.57532 0.61333 Eigenvalues --- 0.62184 0.65267 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.44235268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38788 0.61212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.259618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715056 2.562902 2 9 0 -3.569143 -1.141884 1.732318 3 9 0 -7.010473 -1.112021 -1.437612 4 8 0 -0.873477 0.289520 -1.258828 5 7 0 -2.130151 2.040754 0.730032 6 7 0 1.550130 -1.017930 0.230147 7 7 0 -1.822763 2.742861 -0.383044 8 7 0 -3.484054 3.761745 0.750023 9 7 0 8.660233 0.931274 -1.670419 10 6 0 -1.561190 -0.210099 -0.138947 11 6 0 -0.886812 -1.562558 0.256361 12 6 0 -1.437736 0.801623 1.025177 13 6 0 -3.038174 -0.457748 -0.476158 14 6 0 -0.805411 -2.514201 -0.940383 15 6 0 0.478305 -1.383664 0.866435 16 6 0 -3.968968 -0.907073 0.462171 17 6 0 -3.519363 -0.243087 -1.770073 18 6 0 2.652039 -0.968861 1.055482 19 6 0 -5.304215 -1.134348 0.171268 20 6 0 -4.851058 -0.457121 -2.113404 21 6 0 -3.121527 2.659970 1.389434 22 6 0 2.404126 -1.316511 2.361227 23 6 0 -5.722506 -0.899724 -1.130310 24 6 0 3.948663 -0.565586 0.491679 25 6 0 -2.664984 3.762545 -0.327564 26 6 0 5.114081 -0.524605 1.273152 27 6 0 4.033022 -0.209938 -0.863090 28 6 0 6.325899 -0.140915 0.723255 29 6 0 5.239896 0.175390 -1.424867 30 6 0 6.396330 0.212364 -0.632984 31 6 0 7.644074 0.608578 -1.204818 32 1 0 -1.527243 -2.012063 1.021189 33 1 0 -0.379681 1.026510 1.181821 34 1 0 -1.858862 0.401621 1.947328 35 1 0 -0.152154 -2.101181 -1.710370 36 1 0 -1.796918 -2.678403 -1.369973 37 1 0 -0.404161 -3.480213 -0.623023 38 1 0 -1.071869 1.244831 -1.315724 39 1 0 -2.815578 0.094669 -2.522319 40 1 0 -5.989142 -1.481705 0.935507 41 1 0 -5.210972 -0.286994 -3.121823 42 1 0 -3.534961 2.283554 2.314776 43 1 0 3.087241 -1.361448 3.197301 44 1 0 -2.679221 4.528688 -1.090743 45 1 0 5.081677 -0.795723 2.323101 46 1 0 3.134184 -0.240081 -1.468340 47 1 0 7.219915 -0.113459 1.336947 48 1 0 5.293139 0.448517 -2.473440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611312 4.273463 6.297539 0.000000 5 N 5.076309 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336557 8.722053 3.130550 4.811435 7 N 5.931103 4.755612 6.548631 2.772548 1.351437 8 N 7.156886 5.001772 6.401170 4.786119 2.189809 9 N 9.352730 12.862124 15.805071 9.564146 11.109703 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392942 3.841108 12 C 3.672959 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082254 6.380920 2.822568 5.029198 15 C 1.749974 4.146088 7.839912 3.023839 4.306888 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746954 3.660105 18 C 2.538015 6.260283 9.979988 4.401002 5.659774 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843439 6.110974 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140702 5.872963 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641250 11.141069 5.200819 6.618293 25 C 7.073235 5.395743 6.623963 4.017294 2.090244 26 C 4.702503 8.717238 12.437769 6.551685 7.704216 27 C 4.977127 8.086877 11.095162 4.947707 6.751915 28 C 6.077595 9.996599 13.545154 7.479635 8.732955 29 C 6.294649 9.449984 12.317838 6.116693 7.901948 30 C 6.767109 10.331471 13.496066 7.297104 8.826194 31 C 8.191692 11.722931 14.757046 8.523696 10.066293 32 H 2.767192 2.330723 6.076314 3.305023 4.107749 33 H 3.271534 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313806 6.347285 3.356036 2.059651 35 H 4.384789 4.944509 6.934650 2.537646 5.198429 36 H 4.784299 3.889202 5.444198 3.110251 5.176052 37 H 3.821157 4.586124 7.065073 3.851674 5.940613 38 H 5.208552 4.606880 6.390355 0.977352 2.436918 39 H 6.469774 4.494315 4.497759 2.325109 3.851603 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195107 2.599123 4.755732 5.454050 42 H 5.867147 3.474773 6.139180 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186281 6.699520 44 H 8.006415 6.396641 7.120229 4.610803 3.131536 45 H 4.433272 8.677876 12.667403 7.033622 7.911633 46 H 4.909590 7.482783 10.182106 4.047928 6.143962 47 H 6.775666 10.845172 14.532696 8.509021 9.614194 48 H 7.118504 9.937697 12.445364 6.287108 8.240309 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961219 2.254297 0.000000 9 N 7.613482 10.715987 12.702511 0.000000 10 C 3.235604 2.974555 4.501469 10.398347 0.000000 11 C 2.497198 4.452132 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609079 10.452369 1.547258 13 C 4.676024 3.424878 4.416611 11.840961 1.535097 14 C 3.026143 5.383524 7.029943 10.099636 2.553896 15 C 1.299012 4.887159 6.495312 8.873471 2.558826 16 C 5.525086 4.317708 4.702750 12.939249 2.577695 17 C 5.504637 3.703807 4.731894 12.236487 2.548745 18 C 1.377602 5.989164 7.753939 6.865816 4.444511 19 C 6.855586 5.240278 5.255442 14.236024 3.867907 20 C 6.839733 4.733349 5.278896 13.589660 3.844831 21 C 6.057662 2.198940 1.324454 12.294752 3.606646 22 C 2.315159 6.471175 7.940738 7.774675 4.816508 23 C 7.399733 5.388397 5.502328 14.508874 4.333005 24 C 2.454786 6.709718 8.604523 5.395753 5.557206 25 C 6.397747 1.323696 1.353540 11.750740 4.127450 26 C 3.746061 7.844687 9.621558 4.833155 6.830240 27 C 2.830684 6.575689 8.653486 4.833759 5.640886 28 C 4.880602 8.714399 10.557776 3.511179 7.934378 29 C 4.216332 7.586729 9.679845 3.511461 6.932314 30 C 5.073881 8.603451 10.589278 2.591980 7.984026 31 C 6.468447 9.739172 11.730264 1.163398 9.302860 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734438 4.159938 9.479683 2.160925 34 H 4.072476 3.303534 3.919849 11.136425 2.194391 35 H 2.799431 5.293153 7.178370 9.319632 2.833892 36 H 4.064515 5.510427 6.986868 11.066708 2.768306 37 H 3.257298 6.387227 7.988552 10.135161 3.502384 38 H 3.792714 1.917765 4.052259 9.743610 1.934182 39 H 5.279522 3.546138 4.960094 11.537758 2.710504 40 H 7.586386 6.078178 5.814090 15.073735 4.730559 41 H 7.581720 5.306684 5.862229 14.000039 4.714273 42 H 6.411211 3.228129 2.153158 12.900898 4.016819 43 H 3.359273 7.332964 8.684364 7.746580 5.836443 44 H 7.099093 2.103220 2.150437 11.910526 4.961049 45 H 4.111163 8.216818 9.829386 5.633541 7.108609 46 H 2.449312 5.886181 8.045919 5.652444 4.880033 47 H 5.847182 9.637788 11.398975 3.494314 8.904797 48 H 4.844581 7.763364 9.920046 3.495027 7.270864 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634815 4.922748 18 C 3.676212 4.456657 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909943 2.534026 3.634219 6.128987 5.439052 22 C 3.914240 4.586003 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582757 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689295 8.338094 6.625603 4.732210 27 C 5.223746 5.875202 7.086108 5.359667 4.123700 28 C 7.366292 7.826465 9.445889 7.697776 5.979906 29 C 6.586619 7.140424 8.356276 6.634332 5.509398 30 C 7.548870 8.029279 9.459572 7.706732 6.310196 31 C 8.923278 9.353578 10.760037 9.011962 7.720580 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133356 35 H 2.167457 4.190729 3.543058 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633610 5.711393 3.427791 5.397046 7.033973 42 H 5.103169 2.873593 3.943457 6.408194 5.626054 43 H 4.947997 5.465566 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362571 6.836583 8.595467 6.947036 4.864009 46 H 4.570771 5.310859 6.255381 4.579385 3.716536 47 H 8.305816 8.711458 10.422777 8.680763 6.876344 48 H 7.048974 7.594056 8.615174 6.951279 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309118 6.827444 4.543667 4.997740 22 C 6.662611 7.301206 1.373788 8.015461 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809670 1.470285 9.275877 9.177871 25 C 4.912168 4.342337 7.250500 5.585154 5.076783 26 C 9.127198 9.158429 2.511253 10.494132 10.525080 27 C 8.140894 7.606723 2.482740 9.439725 8.975035 28 C 10.326638 10.156589 3.780623 11.685510 11.535639 29 C 9.462337 8.776042 3.762771 10.744363 10.134175 30 C 10.482934 9.991065 4.273865 11.805219 11.364136 31 C 11.829573 11.210137 5.702427 13.137335 12.573367 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631638 5.471888 5.749163 34 H 2.893254 4.122133 4.798107 4.169418 5.116660 35 H 4.551253 3.846319 4.098241 5.569475 4.994504 36 H 3.348458 3.009595 5.347764 4.130456 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714917 4.803140 7.102323 4.405331 5.371423 43 H 7.581391 8.341028 2.220567 8.923283 9.593643 44 H 5.798490 4.892562 7.953091 6.368143 5.533624 45 H 9.240652 9.541351 2.745902 10.611871 10.883770 46 H 7.390975 6.660386 2.670816 8.642603 8.014193 47 H 11.251052 11.180451 4.655795 12.619622 12.559117 48 H 9.810304 8.867538 4.630082 11.036478 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822899 2.538639 9.811932 0.000000 25 C 2.090977 7.663046 5.632903 7.946333 0.000000 26 C 8.830643 3.025703 11.106257 1.403773 9.025286 27 C 8.031052 3.778098 9.783534 1.403212 7.805812 28 C 9.876365 4.409680 12.213744 2.425948 9.857849 29 C 9.165524 4.960027 11.018934 2.426825 8.749794 30 C 10.033471 5.219238 12.179912 2.803774 9.736759 31 C 11.262171 6.624175 13.451616 4.232355 10.816365 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824961 6.132056 4.663221 3.871271 34 H 2.646830 4.614797 5.108140 6.064795 4.137726 35 H 6.410500 4.871158 5.727896 4.901405 6.527615 36 H 6.153629 5.781468 4.316408 6.398550 6.582247 37 H 7.009701 4.633986 5.933048 5.355809 7.593166 38 H 3.677171 5.671241 5.124639 5.634719 3.139006 39 H 4.687876 7.285997 3.372942 7.434721 4.277025 40 H 5.057938 8.515100 2.162728 9.989806 6.336208 41 H 5.779430 9.439993 2.145514 9.850580 5.539739 42 H 1.081145 6.945169 5.175638 8.212546 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471604 44 H 3.136721 8.480734 6.223408 8.507910 1.081489 45 H 8.950201 2.727994 11.343158 2.165823 9.370944 46 H 7.463985 4.044411 8.887651 2.147325 7.138118 47 H 10.707011 5.068364 13.198933 3.408810 10.747336 48 H 9.519397 5.902180 11.178828 3.409979 8.883653 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709266 5.018208 6.821874 6.252910 7.061917 34 H 7.066423 6.556428 8.293551 7.862267 8.651128 35 H 6.254616 4.670158 7.192381 5.859906 7.028221 36 H 7.706287 6.351255 8.763595 7.593675 8.719461 37 H 6.540802 5.517329 7.632632 6.772132 7.738340 38 H 6.935355 5.327395 7.797736 6.402656 7.570081 39 H 8.812978 7.053307 9.703393 8.130288 9.404397 40 H 11.149512 10.261390 12.389633 11.593474 12.598808 41 H 11.224036 9.516262 12.161635 10.597835 11.881631 42 H 9.152959 8.578502 10.278498 9.768695 10.564547 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584327 8.219526 10.304754 9.042968 10.060111 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381608 3.252020 0.000000 34 H 10.014222 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266028 4.749276 0.000000 36 H 9.998192 2.496877 4.716630 4.527127 1.776036 37 H 9.046036 2.473906 4.854752 4.877653 1.774137 38 H 8.739838 4.034339 2.600869 3.460905 3.492480 39 H 10.554820 4.319095 4.530185 4.581186 3.546103 40 H 13.957609 4.494126 6.149624 4.650798 6.438544 41 H 13.028015 5.806055 6.602123 6.116137 5.556538 42 H 11.839084 4.914939 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667339 5.397664 5.926730 44 H 11.043129 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844873 5.869369 7.053078 6.735436 46 H 4.596605 5.573740 4.579831 6.083507 3.784480 47 H 2.676157 8.956405 7.686186 9.113839 8.220984 48 H 2.676175 8.048882 6.773175 8.408121 6.060895 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711905 2.412316 0.000000 40 H 4.931742 6.133113 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420218 7.187043 4.508469 5.357818 4.701336 43 H 6.815378 5.592310 6.667704 8.347311 9.354727 44 H 7.266264 8.338894 3.663047 4.661386 7.154445 45 H 8.031087 6.780896 7.434449 9.307929 11.178508 46 H 5.501895 4.871642 4.463086 6.051660 9.516049 47 H 9.757542 8.561720 8.811090 10.753993 13.285799 48 H 7.827143 7.163672 6.518263 8.116581 11.943054 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610417 0.000000 44 H 5.807395 4.167790 9.291561 0.000000 45 H 11.655241 9.150326 2.249899 10.011754 0.000000 46 H 8.507517 8.072062 4.798736 7.528573 4.298429 47 H 13.207487 11.062060 4.700786 11.199826 2.451540 48 H 10.549774 10.209296 6.348170 9.061908 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366864441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1308. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003139 -0.000002104 2 9 0.000000297 -0.000002325 -0.000000793 3 9 -0.000000206 0.000001399 -0.000000219 4 8 -0.000000232 0.000001522 0.000000629 5 7 -0.000000049 -0.000000927 0.000002934 6 7 -0.000000004 -0.000000252 -0.000001349 7 7 -0.000000265 0.000000245 0.000003977 8 7 -0.000000177 -0.000001048 0.000005304 9 7 -0.000000346 0.000002432 -0.000000010 10 6 -0.000000044 0.000000078 0.000000104 11 6 0.000000137 -0.000000397 -0.000001658 12 6 0.000000075 -0.000001259 0.000001322 13 6 -0.000000086 0.000000385 0.000000009 14 6 -0.000000024 0.000001106 -0.000002841 15 6 0.000000238 -0.000001047 -0.000001715 16 6 0.000000209 -0.000000767 -0.000000428 17 6 -0.000000218 0.000001983 0.000000404 18 6 0.000000189 -0.000001189 -0.000001517 19 6 0.000000064 -0.000000500 -0.000000475 20 6 -0.000000271 0.000002355 0.000000256 21 6 0.000000281 -0.000002108 0.000003819 22 6 0.000000396 -0.000002826 -0.000001826 23 6 -0.000000119 0.000001086 -0.000000123 24 6 0.000000073 -0.000000438 -0.000001196 25 6 -0.000000134 0.000000288 0.000004998 26 6 0.000000256 -0.000001340 -0.000001273 27 6 -0.000000096 0.000001240 -0.000000760 28 6 0.000000140 -0.000000586 -0.000001082 29 6 -0.000000176 0.000001986 -0.000000428 30 6 -0.000000170 0.000001039 -0.000000556 31 6 -0.000000151 0.000001847 -0.000000312 32 1 0.000000252 -0.000001355 -0.000002138 33 1 0.000000105 -0.000001512 0.000001436 34 1 0.000000286 -0.000002508 0.000000874 35 1 -0.000000157 0.000002069 -0.000002454 36 1 -0.000000076 0.000001573 -0.000002915 37 1 0.000000077 0.000000718 -0.000004114 38 1 -0.000000230 0.000001514 0.000001774 39 1 -0.000000397 0.000002945 0.000000656 40 1 0.000000206 -0.000001470 -0.000000806 41 1 -0.000000457 0.000003566 0.000000544 42 1 0.000000226 -0.000003032 0.000003444 43 1 0.000000566 -0.000003811 -0.000001997 44 1 -0.000000398 0.000001231 0.000006075 45 1 0.000000370 -0.000002648 -0.000001605 46 1 -0.000000221 0.000001933 -0.000000654 47 1 0.000000200 -0.000001324 -0.000001106 48 1 -0.000000393 0.000003268 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000028 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 65 DE= -1.64D-11 DEPred=-4.26D-12 R= 3.84D+00 Trust test= 3.84D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00229 0.00304 0.00333 0.00483 Eigenvalues --- 0.00535 0.00991 0.01226 0.01414 0.01509 Eigenvalues --- 0.01794 0.01814 0.01907 0.02062 0.02063 Eigenvalues --- 0.02127 0.02132 0.02160 0.02166 0.02175 Eigenvalues --- 0.02184 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02457 Eigenvalues --- 0.02507 0.02680 0.02973 0.03856 0.04220 Eigenvalues --- 0.04757 0.04947 0.05198 0.05579 0.05597 Eigenvalues --- 0.05682 0.05897 0.06105 0.06244 0.06787 Eigenvalues --- 0.07458 0.07998 0.08847 0.09333 0.12410 Eigenvalues --- 0.13864 0.14671 0.15357 0.15926 0.16000 Eigenvalues --- 0.16005 0.16009 0.16011 0.16027 0.16035 Eigenvalues --- 0.16050 0.16108 0.16310 0.16572 0.17394 Eigenvalues --- 0.18181 0.18642 0.19791 0.20748 0.21992 Eigenvalues --- 0.22487 0.22781 0.23126 0.23657 0.23918 Eigenvalues --- 0.24227 0.24407 0.24726 0.24960 0.25007 Eigenvalues --- 0.25226 0.25684 0.25901 0.26393 0.26979 Eigenvalues --- 0.28142 0.29370 0.29495 0.30891 0.31722 Eigenvalues --- 0.32520 0.33083 0.33406 0.34320 0.34448 Eigenvalues --- 0.34523 0.34541 0.34718 0.34864 0.35156 Eigenvalues --- 0.35406 0.35443 0.35465 0.35489 0.35535 Eigenvalues --- 0.35594 0.35648 0.35941 0.36027 0.36242 Eigenvalues --- 0.38125 0.41225 0.41479 0.41974 0.42451 Eigenvalues --- 0.42931 0.43302 0.43829 0.45609 0.46116 Eigenvalues --- 0.46737 0.46912 0.47251 0.47585 0.47751 Eigenvalues --- 0.48003 0.48606 0.50076 0.52130 0.52351 Eigenvalues --- 0.53129 0.55211 0.55630 0.57661 0.61354 Eigenvalues --- 0.62126 0.65443 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-5.95133208D-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= 3.62303658D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 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2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 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-3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97539 0.00000 0.00000 -0.00000 -0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92809 -0.00000 0.00000 -0.00001 -0.00001 1.92809 D64 -1.24483 -0.00000 0.00000 -0.00001 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-3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11638 0.00000 0.00000 -0.00001 -0.00001 -3.11639 D90 0.02558 0.00000 0.00000 -0.00001 -0.00001 0.02557 D91 0.02446 -0.00000 0.00000 -0.00001 -0.00001 0.02445 D92 -3.11677 -0.00000 0.00000 -0.00001 -0.00001 -3.11678 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 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3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000017 0.000004 NO Predicted change in Energy=-1.387450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715035 2.562907 2 9 0 -3.569147 -1.141895 1.732312 3 9 0 -7.010466 -1.112031 -1.437631 4 8 0 -0.873476 0.289534 -1.258817 5 7 0 -2.130165 2.040755 0.730045 6 7 0 1.550133 -1.017925 0.230147 7 7 0 -1.822773 2.742868 -0.383026 8 7 0 -3.484076 3.761739 0.750036 9 7 0 8.660243 0.931238 -1.670433 10 6 0 -1.561192 -0.210092 -0.138941 11 6 0 -0.886810 -1.562551 0.256364 12 6 0 -1.437746 0.801625 1.025187 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940382 15 6 0 0.478308 -1.383653 0.866437 16 6 0 -3.968969 -0.907079 0.462164 17 6 0 -3.519358 -0.243080 -1.770075 18 6 0 2.652042 -0.968852 1.055481 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851051 -0.457118 -2.113411 21 6 0 -3.121547 2.659963 1.389443 22 6 0 2.404128 -1.316492 2.361229 23 6 0 -5.722501 -0.899730 -1.130323 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.664999 3.762549 -0.327546 26 6 0 5.114082 -0.524590 1.273152 27 6 0 4.033030 -0.209959 -0.863099 28 6 0 6.325902 -0.140909 0.723252 29 6 0 5.239906 0.175359 -1.424879 30 6 0 6.396337 0.212346 -0.632993 31 6 0 7.644083 0.608550 -1.204830 32 1 0 -1.527239 -2.012059 1.021192 33 1 0 -0.379693 1.026516 1.181837 34 1 0 -1.858874 0.401618 1.947335 35 1 0 -0.152151 -2.101167 -1.710369 36 1 0 -1.796912 -2.678395 -1.369972 37 1 0 -0.404152 -3.480202 -0.623024 38 1 0 -1.071870 1.244845 -1.315710 39 1 0 -2.815572 0.094684 -2.522316 40 1 0 -5.989142 -1.481723 0.935489 41 1 0 -5.210963 -0.286986 -3.121831 42 1 0 -3.534985 2.283540 2.314781 43 1 0 3.087243 -1.361425 3.197303 44 1 0 -2.679235 4.528695 -1.090722 45 1 0 5.081675 -0.795690 2.323106 46 1 0 3.134194 -0.240112 -1.468351 47 1 0 7.219917 -0.113443 1.336946 48 1 0 5.293152 0.448469 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130550 4.811446 7 N 5.931091 4.755614 6.548634 2.772549 1.351436 8 N 7.156878 5.001773 6.401168 4.786119 2.189809 9 N 9.352730 12.862136 15.805071 9.564153 11.109736 10 C 3.861731 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082249 6.380915 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260290 9.979988 4.400999 5.659783 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843440 6.110972 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140695 5.872962 23 C 7.497746 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641259 11.141069 5.200819 6.618310 25 C 7.073224 5.395746 6.623964 4.017294 2.090244 26 C 4.702503 8.717246 12.437769 6.551681 7.704225 27 C 4.977127 8.086888 11.095162 4.947716 6.751947 28 C 6.077594 9.996608 13.545154 7.479634 8.732970 29 C 6.294650 9.449997 12.317839 6.116703 7.901984 30 C 6.767109 10.331482 13.496066 7.297109 8.826222 31 C 8.191692 11.722943 14.757046 8.523702 10.066324 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271521 3.895851 7.443262 2.596875 2.072908 34 H 3.416538 2.313808 6.347285 3.356036 2.059651 35 H 4.384793 4.944504 6.934642 2.537648 5.198430 36 H 4.784303 3.889192 5.444191 3.110256 5.176051 37 H 3.821165 4.586118 7.065069 3.851675 5.940613 38 H 5.208542 4.606882 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938154 2.570367 2.609880 5.841436 5.228935 41 H 8.360949 5.195107 2.599123 4.755732 5.454048 42 H 5.867142 3.474773 6.139175 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186273 6.699518 44 H 8.006403 6.396644 7.120232 4.610804 3.131536 45 H 4.433271 8.677881 12.667403 7.033613 7.911631 46 H 4.909591 7.482796 10.182107 4.047944 6.144003 47 H 6.775666 10.845180 14.532696 8.509018 9.614204 48 H 7.118505 9.937711 12.445365 6.287123 8.240354 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613482 10.716018 12.702554 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587516 2.428937 3.609078 10.452395 1.547258 13 C 4.676026 3.424880 4.416610 11.840967 1.535097 14 C 3.026138 5.383525 7.029941 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317710 4.702750 12.939257 2.577695 17 C 5.504635 3.703808 4.731890 12.236488 2.548745 18 C 1.377602 5.989168 7.753949 6.865817 4.444513 19 C 6.855588 5.240281 5.255442 14.236030 3.867907 20 C 6.839731 4.733351 5.278892 13.589659 3.844831 21 C 6.057674 2.198940 1.324455 12.294792 3.606645 22 C 2.315159 6.471169 7.940738 7.774675 4.816506 23 C 7.399733 5.388400 5.502326 14.508876 4.333005 24 C 2.454786 6.709731 8.604542 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750778 4.127450 26 C 3.746061 7.844690 9.621569 4.833155 6.830242 27 C 2.830684 6.575720 8.653523 4.833759 5.640897 28 C 4.880602 8.714409 10.557795 3.511179 7.934381 29 C 4.216333 7.586764 9.679888 3.511461 6.932326 30 C 5.073882 8.603476 10.589312 2.591979 7.984035 31 C 6.468447 9.739201 11.730303 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968110 2.734436 4.159939 9.479713 2.160925 34 H 4.072488 3.303534 3.919849 11.136452 2.194391 35 H 2.799426 5.293155 7.178369 9.319622 2.833892 36 H 4.064512 5.510429 6.986866 11.066699 2.768307 37 H 3.257291 6.387229 7.988550 10.135143 3.502384 38 H 3.792717 1.917767 4.052258 9.743624 1.934183 39 H 5.279520 3.546138 4.960089 11.537758 2.710504 40 H 7.586388 6.078181 5.814091 15.073742 4.730559 41 H 7.581717 5.306685 5.862224 14.000035 4.714273 42 H 6.411224 3.228129 2.153158 12.900940 4.016817 43 H 3.359273 7.332956 8.684363 7.746579 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961050 45 H 4.111163 8.216809 9.829384 5.633541 7.108606 46 H 2.449313 5.886223 8.045964 5.652444 4.880048 47 H 5.847182 9.637793 11.398989 3.494314 8.904799 48 H 4.844582 7.763411 9.920100 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586003 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582772 7.054379 5.333766 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689304 8.338095 6.625601 4.732210 27 C 5.223746 5.875229 7.086115 5.359656 4.123700 28 C 7.366292 7.826478 9.445892 7.697772 5.979906 29 C 6.586620 7.140453 8.356284 6.634321 5.509398 30 C 7.548871 8.029301 9.459577 7.706724 6.310196 31 C 8.923278 9.353602 10.760043 9.011953 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167457 4.190731 3.543053 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653697 4.951643 40 H 5.147965 5.092832 3.427755 5.608565 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626058 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836583 8.595465 6.947037 4.864008 46 H 4.570772 5.310893 6.255391 4.579370 3.716537 47 H 8.305816 8.711468 10.422778 8.680761 6.876344 48 H 7.048975 7.594091 8.615184 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309114 6.827456 4.543665 4.997736 22 C 6.662614 7.301204 1.373788 8.015465 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809669 1.470285 9.275881 9.177869 25 C 4.912169 4.342336 7.250506 5.585156 5.076782 26 C 9.127202 9.158426 2.511253 10.494135 10.525077 27 C 8.140902 7.606725 2.482740 9.439731 8.975035 28 C 10.326643 10.156587 3.780624 11.685513 11.535637 29 C 9.462346 8.776045 3.762771 10.744369 10.134176 30 C 10.482941 9.991066 4.273865 11.805224 11.364135 31 C 11.829581 11.210138 5.702428 13.137341 12.573366 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551247 3.846315 4.098239 5.569468 4.994497 36 H 3.348450 3.009595 5.347762 4.130447 3.848966 37 H 4.528412 4.636722 4.297044 5.490397 5.579892 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803134 7.102337 4.405327 5.371417 43 H 7.581395 8.341027 2.220567 8.923288 9.593642 44 H 5.798492 4.892562 7.953095 6.368146 5.533625 45 H 9.240653 9.541346 2.745902 10.611873 10.883766 46 H 7.390984 6.660390 2.670816 8.642609 8.014195 47 H 11.251056 11.180448 4.655795 12.619625 12.559114 48 H 9.810314 8.867543 4.630082 11.036485 10.190906 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822920 2.538639 9.811932 0.000000 25 C 2.090977 7.663042 5.632904 7.946348 0.000000 26 C 8.830656 3.025702 11.106257 1.403773 9.025292 27 C 8.031088 3.778099 9.783536 1.403212 7.805846 28 C 9.876385 4.409680 12.213745 2.425948 9.857863 29 C 9.165564 4.960027 11.018936 2.426825 8.749834 30 C 10.033504 5.219238 12.179913 2.803774 9.736789 31 C 11.262209 6.624175 13.451618 4.232355 10.816400 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663240 3.871271 34 H 2.646830 4.614802 5.108141 6.064813 4.137726 35 H 6.410499 4.871159 5.727888 4.901400 6.527615 36 H 6.153625 5.781469 4.316402 6.398545 6.582248 37 H 7.009699 4.633989 5.933044 5.355799 7.593166 38 H 3.677171 5.671234 5.124640 5.634722 3.139006 39 H 4.687871 7.285993 3.372942 7.434718 4.277022 40 H 5.057938 8.515106 2.162728 9.989811 6.336211 41 H 5.779426 9.439991 2.145514 9.850577 5.539738 42 H 1.081145 6.945175 5.175633 8.212568 3.150593 43 H 7.615051 1.080595 9.826144 2.948869 8.471597 44 H 3.136721 8.480728 6.223410 8.507923 1.081489 45 H 8.950202 2.727993 11.343157 2.165823 9.370937 46 H 7.464028 4.044412 8.887654 2.147325 7.138163 47 H 10.707026 5.068363 13.198933 3.408810 10.747344 48 H 9.519446 5.902180 11.178831 3.409979 8.883705 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394485 33 H 5.709276 5.018242 6.821890 6.252945 7.061945 34 H 7.066435 6.556454 8.293568 7.862296 8.651152 35 H 6.254615 4.670147 7.192377 5.859894 7.028213 36 H 7.706285 6.351246 8.763591 7.593665 8.719453 37 H 6.540798 5.517310 7.632625 6.772112 7.738325 38 H 6.935352 5.327412 7.797738 6.402674 7.570091 39 H 8.812973 7.053308 9.703389 8.130289 9.404396 40 H 11.149517 10.261396 12.389638 11.593480 12.598814 41 H 11.224032 9.516260 12.161630 10.597833 11.881627 42 H 9.152975 8.578538 10.278522 9.768736 10.564582 43 H 2.917315 4.325188 4.254351 5.325433 5.300757 44 H 9.584330 8.219559 10.304765 9.043008 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381638 3.252017 0.000000 34 H 10.014247 2.606446 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527124 1.776036 37 H 9.046020 2.473907 4.854754 4.877652 1.774137 38 H 8.739851 4.034339 2.600869 3.460905 3.492482 39 H 10.554819 4.319098 4.530184 4.581185 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438536 41 H 13.028011 5.806060 6.602122 6.116136 5.556532 42 H 11.839123 4.914936 3.580439 2.546762 6.846244 43 H 6.635086 5.143174 4.667335 5.397668 5.926731 44 H 11.043163 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844873 5.869367 7.053082 6.735438 46 H 4.596605 5.573739 4.579873 6.083539 3.784462 47 H 2.676157 8.956405 7.686197 9.113852 8.220983 48 H 2.676175 8.048882 6.773217 8.408154 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822005 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931731 6.133107 6.056537 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420211 7.187040 4.508469 5.357812 4.701334 43 H 6.815379 5.592313 6.667695 8.347306 9.354734 44 H 7.266266 8.338895 3.663047 4.661384 7.154449 45 H 8.031088 6.780899 7.434439 9.307921 11.178512 46 H 5.501882 4.871617 4.463112 6.051664 9.516055 47 H 9.757540 8.561716 8.811087 10.753988 13.285804 48 H 7.827130 7.163646 6.518290 8.116585 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485518 7.610422 0.000000 44 H 5.807395 4.167790 9.291552 0.000000 45 H 11.655235 9.150332 2.249897 10.011744 0.000000 46 H 8.507516 8.072104 4.798737 7.528617 4.298429 47 H 13.207482 11.062080 4.700785 11.199831 2.451540 48 H 10.549773 10.209344 6.348170 9.061962 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362579053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3237 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2825 2627. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000003114 -0.000002100 2 9 0.000000319 -0.000002327 -0.000000758 3 9 -0.000000189 0.000001407 -0.000000210 4 8 -0.000000218 0.000001501 0.000000601 5 7 0.000000043 -0.000000958 0.000002897 6 7 0.000000108 -0.000000225 -0.000001334 7 7 -0.000000271 0.000000366 0.000003738 8 7 -0.000000092 -0.000001088 0.000005247 9 7 -0.000000341 0.000002442 -0.000000007 10 6 -0.000000015 0.000000017 0.000000096 11 6 0.000000096 -0.000000332 -0.000001711 12 6 0.000000108 -0.000001398 0.000001309 13 6 -0.000000030 0.000000437 0.000000017 14 6 -0.000000027 0.000001109 -0.000002837 15 6 0.000000201 -0.000001112 -0.000001677 16 6 0.000000143 -0.000000777 -0.000000379 17 6 -0.000000242 0.000001982 0.000000348 18 6 0.000000261 -0.000001153 -0.000001455 19 6 0.000000017 -0.000000489 -0.000000540 20 6 -0.000000313 0.000002340 0.000000270 21 6 0.000000080 -0.000001920 0.000003898 22 6 0.000000421 -0.000002853 -0.000001926 23 6 -0.000000072 0.000001092 -0.000000087 24 6 0.000000086 -0.000000450 -0.000001154 25 6 -0.000000149 0.000000225 0.000005133 26 6 0.000000121 -0.000001359 -0.000001343 27 6 -0.000000142 0.000001207 -0.000000660 28 6 0.000000081 -0.000000644 -0.000000910 29 6 -0.000000325 0.000001983 -0.000000515 30 6 -0.000000166 0.000001046 -0.000000522 31 6 0.000000022 0.000001898 -0.000000401 32 1 0.000000238 -0.000001372 -0.000002124 33 1 0.000000131 -0.000001494 0.000001437 34 1 0.000000267 -0.000002525 0.000000904 35 1 -0.000000158 0.000002072 -0.000002446 36 1 -0.000000086 0.000001567 -0.000002918 37 1 0.000000082 0.000000716 -0.000004110 38 1 -0.000000262 0.000001535 0.000001827 39 1 -0.000000389 0.000002936 0.000000636 40 1 0.000000221 -0.000001458 -0.000000808 41 1 -0.000000445 0.000003566 0.000000546 42 1 0.000000229 -0.000003043 0.000003479 43 1 0.000000522 -0.000003818 -0.000002024 44 1 -0.000000397 0.000001187 0.000006100 45 1 0.000000413 -0.000002642 -0.000001632 46 1 -0.000000206 0.000001946 -0.000000649 47 1 0.000000229 -0.000001325 -0.000001105 48 1 -0.000000379 0.000003298 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001649 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 0.000000029 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 66 DE= -9.55D-12 DEPred=-1.39D-12 R= 6.88D+00 Trust test= 6.88D+00 RLast= 3.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00229 0.00307 0.00352 0.00477 Eigenvalues --- 0.00538 0.00985 0.01211 0.01416 0.01508 Eigenvalues --- 0.01793 0.01813 0.01903 0.02061 0.02063 Eigenvalues --- 0.02127 0.02133 0.02157 0.02165 0.02175 Eigenvalues --- 0.02186 0.02189 0.02204 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02458 Eigenvalues --- 0.02506 0.02678 0.02974 0.03856 0.04195 Eigenvalues --- 0.04757 0.04949 0.05204 0.05577 0.05601 Eigenvalues --- 0.05684 0.05911 0.06118 0.06238 0.06794 Eigenvalues --- 0.07477 0.08043 0.08851 0.09338 0.12396 Eigenvalues --- 0.14015 0.14633 0.15247 0.15938 0.16000 Eigenvalues --- 0.16005 0.16009 0.16012 0.16031 0.16050 Eigenvalues --- 0.16066 0.16109 0.16294 0.16557 0.17405 Eigenvalues --- 0.18147 0.18631 0.19665 0.20933 0.22014 Eigenvalues --- 0.22495 0.22799 0.23177 0.23688 0.23977 Eigenvalues --- 0.24222 0.24395 0.24722 0.24965 0.25010 Eigenvalues --- 0.25228 0.25704 0.25902 0.26417 0.27004 Eigenvalues --- 0.28152 0.29375 0.29486 0.30873 0.31792 Eigenvalues --- 0.32417 0.33265 0.33589 0.34323 0.34450 Eigenvalues --- 0.34520 0.34540 0.34716 0.34888 0.35166 Eigenvalues --- 0.35407 0.35437 0.35469 0.35488 0.35533 Eigenvalues --- 0.35595 0.35646 0.35940 0.36043 0.36263 Eigenvalues --- 0.38206 0.41253 0.41639 0.42042 0.42479 Eigenvalues --- 0.42866 0.43301 0.43880 0.45597 0.46064 Eigenvalues --- 0.46725 0.46978 0.47247 0.47578 0.47753 Eigenvalues --- 0.47935 0.48512 0.49996 0.52148 0.52265 Eigenvalues --- 0.53149 0.55345 0.55852 0.57849 0.61368 Eigenvalues --- 0.62107 0.65578 1.26361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.43454199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09004 0.90996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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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 0.000009 0.000004 NO Predicted change in Energy=-3.833432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715038 2.562908 2 9 0 -3.569147 -1.141891 1.732314 3 9 0 -7.010467 -1.112031 -1.437628 4 8 0 -0.873476 0.289529 -1.258819 5 7 0 -2.130162 2.040755 0.730040 6 7 0 1.550132 -1.017925 0.230149 7 7 0 -1.822770 2.742866 -0.383033 8 7 0 -3.484071 3.761741 0.750028 9 7 0 8.660239 0.931248 -1.670431 10 6 0 -1.561191 -0.210094 -0.138942 11 6 0 -0.886810 -1.562552 0.256366 12 6 0 -1.437744 0.801626 1.025185 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805407 -2.514194 -0.940379 15 6 0 0.478307 -1.383655 0.866439 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519359 -0.243084 -1.770074 18 6 0 2.652041 -0.968854 1.055483 19 6 0 -5.304213 -1.134357 0.171258 20 6 0 -4.851051 -0.457121 -2.113410 21 6 0 -3.121543 2.659966 1.389437 22 6 0 2.404128 -1.316495 2.361230 23 6 0 -5.722501 -0.899731 -1.130320 24 6 0 3.948666 -0.565585 0.491678 25 6 0 -2.664995 3.762548 -0.327555 26 6 0 5.114085 -0.524605 1.273149 27 6 0 4.033025 -0.209942 -0.863093 28 6 0 6.325904 -0.140922 0.723249 29 6 0 5.239900 0.175379 -1.424873 30 6 0 6.396335 0.212351 -0.632991 31 6 0 7.644080 0.608558 -1.204829 32 1 0 -1.527240 -2.012059 1.021194 33 1 0 -0.379690 1.026516 1.181833 34 1 0 -1.858872 0.401621 1.947333 35 1 0 -0.152153 -2.101171 -1.710367 36 1 0 -1.796914 -2.678400 -1.369968 37 1 0 -0.404153 -3.480205 -0.623020 38 1 0 -1.071869 1.244840 -1.315714 39 1 0 -2.815572 0.094678 -2.522317 40 1 0 -5.989142 -1.481718 0.935493 41 1 0 -5.210963 -0.286991 -3.121830 42 1 0 -3.534982 2.283545 2.314776 43 1 0 3.087243 -1.361428 3.197304 44 1 0 -2.679230 4.528692 -1.090732 45 1 0 5.081681 -0.795720 2.323099 46 1 0 3.134186 -0.240084 -1.468342 47 1 0 7.219921 -0.113468 1.336940 48 1 0 5.293143 0.448503 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076303 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130549 4.811443 7 N 5.931094 4.755614 6.548634 2.772548 1.351436 8 N 7.156881 5.001773 6.401168 4.786118 2.189809 9 N 9.352730 12.862133 15.805069 9.564150 11.109727 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672954 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082249 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260290 9.979988 4.400999 5.659781 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959653 3.843440 6.110972 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140696 5.872963 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641258 11.141069 5.200818 6.618306 25 C 7.073227 5.395746 6.623964 4.017294 2.090244 26 C 4.702503 8.717247 12.437770 6.551684 7.704230 27 C 4.977127 8.086884 11.095159 4.947709 6.751932 28 C 6.077595 9.996608 13.545155 7.479636 8.732972 29 C 6.294650 9.449992 12.317836 6.116696 7.901968 30 C 6.767109 10.331480 13.496065 7.297107 8.826215 31 C 8.191692 11.722940 14.757044 8.523699 10.066315 32 H 2.767193 2.330722 6.076317 3.305023 4.107748 33 H 3.271525 3.895851 7.443262 2.596875 2.072908 34 H 3.416541 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944504 6.934642 2.537647 5.198429 36 H 4.784301 3.889193 5.444192 3.110256 5.176052 37 H 3.821162 4.586120 7.065070 3.851675 5.940613 38 H 5.208544 4.606882 6.390356 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454048 42 H 5.867145 3.474773 6.139175 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186275 6.699520 44 H 8.006407 6.396644 7.120232 4.610803 3.131536 45 H 4.433271 8.677885 12.667405 7.033619 7.911644 46 H 4.909591 7.482789 10.182103 4.047931 6.143978 47 H 6.775666 10.845182 14.532697 8.509022 9.614211 48 H 7.118505 9.937704 12.445361 6.287113 8.240331 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716009 12.702543 0.000000 10 C 3.235607 2.974555 4.501467 10.398354 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587513 2.428937 3.609078 10.452388 1.547258 13 C 4.676025 3.424880 4.416609 11.840964 1.535096 14 C 3.026139 5.383525 7.029941 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702750 12.939255 2.577695 17 C 5.504635 3.703808 4.731890 12.236486 2.548745 18 C 1.377602 5.989167 7.753948 6.865817 4.444513 19 C 6.855587 5.240282 5.255442 14.236028 3.867907 20 C 6.839731 4.733351 5.278892 13.589657 3.844831 21 C 6.057671 2.198939 1.324455 12.294782 3.606644 22 C 2.315159 6.471171 7.940740 7.774675 4.816507 23 C 7.399732 5.388400 5.502326 14.508874 4.333005 24 C 2.454786 6.709727 8.604538 5.395753 5.557210 25 C 6.397753 1.323696 1.353540 11.750766 4.127449 26 C 3.746061 7.844696 9.621575 4.833155 6.830244 27 C 2.830684 6.575703 8.653506 4.833759 5.640891 28 C 4.880602 8.714412 10.557798 3.511179 7.934382 29 C 4.216333 7.586747 9.679869 3.511461 6.932320 30 C 5.073881 8.603468 10.589303 2.591980 7.984032 31 C 6.468447 9.739192 11.730293 1.163398 9.302866 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968107 2.734436 4.159939 9.479706 2.160925 34 H 4.072486 3.303534 3.919849 11.136446 2.194391 35 H 2.799428 5.293154 7.178368 9.319625 2.833891 36 H 4.064513 5.510430 6.986866 11.066702 2.768307 37 H 3.257292 6.387228 7.988550 10.135147 3.502384 38 H 3.792715 1.917766 4.052258 9.743618 1.934183 39 H 5.279519 3.546138 4.960088 11.537756 2.710504 40 H 7.586387 6.078181 5.814090 15.073740 4.730559 41 H 7.581717 5.306685 5.862224 14.000033 4.714273 42 H 6.411222 3.228129 2.153158 12.900930 4.016817 43 H 3.359273 7.332958 8.684365 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910551 4.961050 45 H 4.111162 8.216824 9.829401 5.633541 7.108612 46 H 2.449313 5.886195 8.045936 5.652444 4.880038 47 H 5.847182 9.637801 11.398998 3.494314 8.904802 48 H 4.844581 7.763385 9.920072 3.495027 7.270871 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582769 7.054378 5.333767 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689308 8.338096 6.625598 4.732210 27 C 5.223746 5.875217 7.086110 5.359662 4.123700 28 C 7.366292 7.826480 9.445892 7.697771 5.979906 29 C 6.586619 7.140441 8.356279 6.634326 5.509398 30 C 7.548870 8.029296 9.459575 7.706726 6.310196 31 C 8.923278 9.353596 10.760041 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133361 35 H 2.167457 4.190730 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653697 4.951643 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626058 43 H 4.947997 5.465567 7.199423 5.796725 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836593 8.595469 6.947032 4.864008 46 H 4.570771 5.310873 6.255383 4.579379 3.716537 47 H 8.305816 8.711473 10.422780 8.680758 6.876344 48 H 7.048975 7.594074 8.615177 6.951272 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543665 4.997736 22 C 6.662614 7.301204 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809668 1.470285 9.275880 9.177869 25 C 4.912169 4.342336 7.250505 5.585156 5.076783 26 C 9.127203 9.158428 2.511253 10.494136 10.525078 27 C 8.140898 7.606721 2.482740 9.439727 8.975032 28 C 10.326643 10.156588 3.780623 11.685514 11.535638 29 C 9.462341 8.776041 3.762771 10.744365 10.134172 30 C 10.482939 9.991064 4.273865 11.805222 11.364134 31 C 11.829578 11.210136 5.702428 13.137338 12.573364 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169419 5.116660 35 H 4.551247 3.846314 4.098240 5.569468 4.994496 36 H 3.348451 3.009596 5.347762 4.130447 3.848967 37 H 4.528413 4.636722 4.297043 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803134 7.102336 4.405327 5.371417 43 H 7.581395 8.341027 2.220567 8.923288 9.593643 44 H 5.798492 4.892562 7.953094 6.368146 5.533625 45 H 9.240657 9.541350 2.745902 10.611876 10.883769 46 H 7.390977 6.660383 2.670816 8.642603 8.014189 47 H 11.251058 11.180450 4.655795 12.619627 12.559116 48 H 9.810308 8.867537 4.630082 11.036479 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822916 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632905 7.946344 0.000000 26 C 8.830662 3.025703 11.106259 1.403773 9.025298 27 C 8.031072 3.778098 9.783532 1.403212 7.805828 28 C 9.876388 4.409680 12.213745 2.425948 9.857866 29 C 9.165547 4.960027 11.018932 2.426825 8.749814 30 C 10.033496 5.219238 12.179912 2.803774 9.736780 31 C 11.262199 6.624175 13.451616 4.232355 10.816389 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824961 6.132056 4.663236 3.871271 34 H 2.646830 4.614803 5.108140 6.064810 4.137726 35 H 6.410499 4.871159 5.727888 4.901402 6.527614 36 H 6.153625 5.781468 4.316403 6.398546 6.582248 37 H 7.009699 4.633986 5.933045 5.355800 7.593166 38 H 3.677171 5.671235 5.124640 5.634720 3.139006 39 H 4.687871 7.285994 3.372942 7.434718 4.277022 40 H 5.057938 8.515105 2.162728 9.989810 6.336211 41 H 5.779426 9.439992 2.145514 9.850577 5.539738 42 H 1.081145 6.945176 5.175633 8.212564 3.150593 43 H 7.615053 1.080595 9.826144 2.948870 8.471600 44 H 3.136721 8.480731 6.223411 8.507919 1.081489 45 H 8.950217 2.727994 11.343160 2.165823 9.370953 46 H 7.464003 4.044412 8.887649 2.147325 7.138134 47 H 10.707034 5.068364 13.198935 3.408810 10.747353 48 H 9.519422 5.902180 11.178825 3.409979 8.883676 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709280 5.018228 6.821891 6.252932 7.061938 34 H 7.066438 6.556444 8.293569 7.862285 8.651146 35 H 6.254613 4.670153 7.192376 5.859900 7.028216 36 H 7.706283 6.351251 8.763590 7.593670 8.719455 37 H 6.540793 5.517319 7.632622 6.772120 7.738327 38 H 6.935357 5.327401 7.797740 6.402663 7.570087 39 H 8.812975 7.053304 9.703390 8.130285 9.404394 40 H 11.149517 10.261392 12.389638 11.593477 12.598812 41 H 11.224033 9.516257 12.161631 10.597830 11.881626 42 H 9.152980 8.578523 10.278524 9.768720 10.564574 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584337 8.219541 10.304769 9.042987 10.060130 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381631 3.252017 0.000000 34 H 10.014241 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266032 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527124 1.776036 37 H 9.046023 2.473907 4.854753 4.877653 1.774137 38 H 8.739846 4.034339 2.600869 3.460905 3.492481 39 H 10.554817 4.319098 4.530184 4.581185 3.546099 40 H 13.957614 4.494127 6.149624 4.650798 6.438536 41 H 13.028010 5.806059 6.602122 6.116136 5.556531 42 H 11.839114 4.914936 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667337 5.397669 5.926731 44 H 11.043152 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844872 5.869379 7.053092 6.735434 46 H 4.596605 5.573740 4.579851 6.083522 3.784474 47 H 2.676157 8.956404 7.686203 9.113856 8.220980 48 H 2.676175 8.048882 6.773198 8.408139 6.060889 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931732 6.133108 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357812 4.701333 43 H 6.815378 5.592311 6.667697 8.347307 9.354733 44 H 7.266267 8.338895 3.663047 4.661384 7.154449 45 H 8.031083 6.780889 7.434449 9.307925 11.178514 46 H 5.501891 4.871632 4.463092 6.051657 9.516049 47 H 9.757537 8.561709 8.811093 10.753990 13.285806 48 H 7.827138 7.163659 6.518273 8.116578 11.943056 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485519 7.610424 0.000000 44 H 5.807395 4.167790 9.291555 0.000000 45 H 11.655239 9.150346 2.249898 10.011761 0.000000 46 H 8.507511 8.072080 4.798736 7.528587 4.298429 47 H 13.207484 11.062087 4.700786 11.199841 2.451540 48 H 10.549768 10.209321 6.348170 9.061931 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364006557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.96D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003140 -0.000002144 2 9 0.000000311 -0.000002328 -0.000000770 3 9 -0.000000171 0.000001402 -0.000000201 4 8 -0.000000192 0.000001487 0.000000590 5 7 -0.000000010 -0.000000992 0.000002945 6 7 0.000000094 -0.000000239 -0.000001352 7 7 -0.000000166 0.000000311 0.000003768 8 7 -0.000000083 -0.000001096 0.000005300 9 7 -0.000000311 0.000002447 -0.000000032 10 6 -0.000000024 0.000000066 0.000000099 11 6 0.000000094 -0.000000362 -0.000001667 12 6 0.000000105 -0.000001327 0.000001313 13 6 -0.000000077 0.000000427 -0.000000046 14 6 -0.000000019 0.000001075 -0.000002877 15 6 0.000000224 -0.000001090 -0.000001626 16 6 0.000000098 -0.000000789 -0.000000377 17 6 -0.000000229 0.000001979 0.000000376 18 6 0.000000163 -0.000001198 -0.000001493 19 6 0.000000115 -0.000000493 -0.000000454 20 6 -0.000000314 0.000002340 0.000000277 21 6 0.000000110 -0.000001940 0.000003845 22 6 0.000000438 -0.000002822 -0.000001846 23 6 -0.000000119 0.000001105 -0.000000165 24 6 0.000000114 -0.000000438 -0.000001162 25 6 -0.000000247 0.000000262 0.000005138 26 6 0.000000236 -0.000001340 -0.000001287 27 6 -0.000000118 0.000001246 -0.000000805 28 6 0.000000094 -0.000000625 -0.000000953 29 6 -0.000000246 0.000001970 -0.000000448 30 6 -0.000000127 0.000001067 -0.000000604 31 6 -0.000000170 0.000001839 -0.000000288 32 1 0.000000256 -0.000001354 -0.000002137 33 1 0.000000124 -0.000001500 0.000001437 34 1 0.000000275 -0.000002516 0.000000884 35 1 -0.000000157 0.000002076 -0.000002442 36 1 -0.000000072 0.000001577 -0.000002908 37 1 0.000000069 0.000000728 -0.000004106 38 1 -0.000000265 0.000001535 0.000001823 39 1 -0.000000385 0.000002941 0.000000653 40 1 0.000000204 -0.000001467 -0.000000813 41 1 -0.000000460 0.000003568 0.000000537 42 1 0.000000232 -0.000003025 0.000003447 43 1 0.000000539 -0.000003811 -0.000002022 44 1 -0.000000384 0.000001185 0.000006093 45 1 0.000000400 -0.000002629 -0.000001626 46 1 -0.000000204 0.000001930 -0.000000637 47 1 0.000000208 -0.000001319 -0.000001098 48 1 -0.000000395 0.000003278 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 67 DE= 0.00D+00 DEPred=-3.83D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00229 0.00305 0.00338 0.00484 Eigenvalues --- 0.00538 0.00991 0.01231 0.01411 0.01508 Eigenvalues --- 0.01796 0.01816 0.01905 0.02062 0.02063 Eigenvalues --- 0.02127 0.02132 0.02159 0.02166 0.02175 Eigenvalues --- 0.02185 0.02188 0.02204 0.02212 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02457 Eigenvalues --- 0.02507 0.02683 0.02966 0.03857 0.04235 Eigenvalues --- 0.04763 0.04949 0.05203 0.05578 0.05599 Eigenvalues --- 0.05682 0.05903 0.06132 0.06253 0.06792 Eigenvalues --- 0.07470 0.07997 0.08857 0.09342 0.12419 Eigenvalues --- 0.13844 0.14728 0.15400 0.15947 0.16000 Eigenvalues --- 0.16005 0.16009 0.16012 0.16030 0.16045 Eigenvalues --- 0.16058 0.16109 0.16316 0.16582 0.17399 Eigenvalues --- 0.18179 0.18660 0.19866 0.20798 0.22006 Eigenvalues --- 0.22494 0.22810 0.23142 0.23668 0.23944 Eigenvalues --- 0.24244 0.24394 0.24726 0.24962 0.25008 Eigenvalues --- 0.25231 0.25690 0.25903 0.26404 0.27027 Eigenvalues --- 0.28153 0.29374 0.29536 0.30891 0.31717 Eigenvalues --- 0.32565 0.33204 0.33340 0.34297 0.34447 Eigenvalues --- 0.34520 0.34539 0.34722 0.34864 0.35170 Eigenvalues --- 0.35407 0.35443 0.35469 0.35490 0.35534 Eigenvalues --- 0.35595 0.35655 0.35932 0.36031 0.36253 Eigenvalues --- 0.38192 0.41296 0.41470 0.42036 0.42527 Eigenvalues --- 0.42939 0.43304 0.43867 0.45617 0.46124 Eigenvalues --- 0.46748 0.46923 0.47252 0.47583 0.47763 Eigenvalues --- 0.47998 0.48556 0.50041 0.52119 0.52219 Eigenvalues --- 0.53185 0.55237 0.55612 0.57653 0.61380 Eigenvalues --- 0.62083 0.65536 1.26455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.52282562D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79846 0.20154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 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3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.122156D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715050 2.562904 2 9 0 -3.569144 -1.141887 1.732317 3 9 0 -7.010471 -1.112024 -1.437618 4 8 0 -0.873477 0.289523 -1.258824 5 7 0 -2.130155 2.040754 0.730036 6 7 0 1.550131 -1.017928 0.230147 7 7 0 -1.822765 2.742863 -0.383040 8 7 0 -3.484059 3.761744 0.750026 9 7 0 8.660235 0.931265 -1.670423 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562556 0.256363 12 6 0 -1.437739 0.801624 1.025180 13 6 0 -3.038173 -0.457748 -0.476159 14 6 0 -0.805410 -2.514198 -0.940382 15 6 0 0.478306 -1.383661 0.866436 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519361 -0.243085 -1.770074 18 6 0 2.652040 -0.968859 1.055482 19 6 0 -5.304214 -1.134352 0.171264 20 6 0 -4.851056 -0.457120 -2.113406 21 6 0 -3.121532 2.659968 1.389436 22 6 0 2.404127 -1.316506 2.361228 23 6 0 -5.722504 -0.899726 -1.130314 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664987 3.762546 -0.327560 26 6 0 5.114081 -0.524602 1.273152 27 6 0 4.033023 -0.209943 -0.863092 28 6 0 6.325900 -0.140914 0.723254 29 6 0 5.239898 0.175383 -1.424870 30 6 0 6.396332 0.212359 -0.632987 31 6 0 7.644076 0.608571 -1.204822 32 1 0 -1.527242 -2.012062 1.021191 33 1 0 -0.379684 1.026512 1.181826 34 1 0 -1.858865 0.401621 1.947330 35 1 0 -0.152154 -2.101177 -1.710370 36 1 0 -1.796917 -2.678402 -1.369972 37 1 0 -0.404158 -3.480210 -0.623022 38 1 0 -1.071869 1.244835 -1.315720 39 1 0 -2.815576 0.094673 -2.522318 40 1 0 -5.989142 -1.481710 0.935501 41 1 0 -5.210969 -0.286992 -3.121826 42 1 0 -3.534967 2.283551 2.314777 43 1 0 3.087242 -1.361442 3.197302 44 1 0 -2.679224 4.528690 -1.090738 45 1 0 5.081678 -0.795717 2.323102 46 1 0 3.134185 -0.240087 -1.468342 47 1 0 7.219916 -0.113457 1.336945 48 1 0 5.293141 0.448507 -2.473444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076307 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130550 4.811437 7 N 5.931100 4.755612 6.548632 2.772548 1.351436 8 N 7.156885 5.001773 6.401171 4.786119 2.189809 9 N 9.352730 12.862127 15.805070 9.564147 11.109711 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659777 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140700 5.872963 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141069 5.200819 6.618297 25 C 7.073232 5.395744 6.623964 4.017294 2.090244 26 C 4.702503 8.717241 12.437769 6.551684 7.704219 27 C 4.977127 8.086880 11.095161 4.947708 6.751923 28 C 6.077595 9.996602 13.545154 7.479635 8.732959 29 C 6.294649 9.449987 12.317838 6.116695 7.901956 30 C 6.767109 10.331474 13.496065 7.297105 8.826201 31 C 8.191692 11.722934 14.757045 8.523697 10.066301 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271531 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944507 6.934647 2.537646 5.198429 36 H 4.784300 3.889198 5.444196 3.110253 5.176052 37 H 3.821159 4.586122 7.065072 3.851674 5.940613 38 H 5.208549 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867146 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819227 11.113438 6.186278 6.699520 44 H 8.006412 6.396643 7.120230 4.610803 3.131536 45 H 4.433272 8.677879 12.667404 7.033620 7.911634 46 H 4.909590 7.482786 10.182105 4.047930 6.143971 47 H 6.775666 10.845175 14.532696 8.509020 9.614198 48 H 7.118505 9.937700 12.445363 6.287110 8.240319 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.715994 12.702522 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587508 2.428937 3.609079 10.452376 1.547258 13 C 4.676024 3.424879 4.416611 11.840962 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317709 4.702751 12.939251 2.577695 17 C 5.504636 3.703807 4.731893 12.236486 2.548745 18 C 1.377602 5.989165 7.753942 6.865817 4.444512 19 C 6.855586 5.240279 5.255443 14.236026 3.867907 20 C 6.839732 4.733350 5.278895 13.589658 3.844831 21 C 6.057665 2.198939 1.324455 12.294762 3.606645 22 C 2.315159 6.471174 7.940738 7.774675 4.816508 23 C 7.399733 5.388398 5.502329 14.508874 4.333005 24 C 2.454786 6.709721 8.604528 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750749 4.127450 26 C 3.746061 7.844688 9.621561 4.833155 6.830241 27 C 2.830684 6.575695 8.653495 4.833759 5.640888 28 C 4.880602 8.714401 10.557781 3.511179 7.934379 29 C 4.216333 7.586737 9.679855 3.511461 6.932316 30 C 5.073881 8.603457 10.589286 2.591980 7.984028 31 C 6.468447 9.739179 11.730273 1.163398 9.302862 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734437 4.159938 9.479691 2.160925 34 H 4.072479 3.303534 3.919849 11.136432 2.194391 35 H 2.799430 5.293153 7.178369 9.319630 2.833892 36 H 4.064515 5.510428 6.986868 11.066706 2.768307 37 H 3.257296 6.387227 7.988551 10.135156 3.502384 38 H 3.792714 1.917766 4.052259 9.743612 1.934182 39 H 5.279521 3.546138 4.960092 11.537757 2.710504 40 H 7.586386 6.078179 5.814091 15.073737 4.730559 41 H 7.581719 5.306684 5.862228 14.000036 4.714273 42 H 6.411214 3.228129 2.153158 12.900909 4.016818 43 H 3.359273 7.332962 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910534 4.961049 45 H 4.111163 8.216817 9.829387 5.633541 7.108609 46 H 2.449312 5.886190 8.045929 5.652444 4.880036 47 H 5.847182 9.637790 11.398980 3.494314 8.904798 48 H 4.844581 7.763375 9.920058 3.495027 7.270867 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582761 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689298 8.338094 6.625602 4.732210 27 C 5.223746 5.875209 7.086109 5.359665 4.123700 28 C 7.366292 7.826469 9.445890 7.697775 5.979906 29 C 6.586619 7.140431 8.356278 6.634329 5.509398 30 C 7.548870 8.029285 9.459573 7.706730 6.310196 31 C 8.923278 9.353584 10.760039 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951645 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947997 5.465567 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362572 6.836585 8.595467 6.947036 4.864009 46 H 4.570771 5.310866 6.255383 4.579381 3.716536 47 H 8.305816 8.711462 10.422777 8.680763 6.876344 48 H 7.048974 7.594064 8.615176 6.951275 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827448 4.543667 4.997739 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809669 1.470285 9.275878 9.177870 25 C 4.912168 4.342337 7.250502 5.585155 5.076783 26 C 9.127200 9.158428 2.511254 10.494133 10.525079 27 C 8.140896 7.606723 2.482740 9.439726 8.975034 28 C 10.326639 10.156588 3.780624 11.685511 11.535638 29 C 9.462339 8.776042 3.762771 10.744364 10.134174 30 C 10.482936 9.991064 4.273865 11.805220 11.364135 31 C 11.829575 11.210136 5.702428 13.137336 12.573366 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994501 36 H 3.348455 3.009596 5.347763 4.130452 3.848968 37 H 4.528415 4.636722 4.297046 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102327 4.405331 5.371422 43 H 7.581392 8.341028 2.220567 8.923285 9.593643 44 H 5.798491 4.892562 7.953092 6.368144 5.533625 45 H 9.240653 9.541350 2.745902 10.611872 10.883769 46 H 7.390977 6.660386 2.670816 8.642604 8.014193 47 H 11.251053 11.180450 4.655795 12.619623 12.559116 48 H 9.810306 8.867538 4.630082 11.036479 10.190904 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822905 2.538640 9.811932 0.000000 25 C 2.090977 7.663046 5.632904 7.946336 0.000000 26 C 8.830648 3.025703 11.106257 1.403773 9.025288 27 C 8.031060 3.778098 9.783533 1.403212 7.805819 28 C 9.876371 4.409680 12.213744 2.425948 9.857853 29 C 9.165533 4.960027 11.018933 2.426825 8.749802 30 C 10.033479 5.219239 12.179912 2.803774 9.736766 31 C 11.262181 6.624175 13.451616 4.232355 10.816373 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663226 3.871271 34 H 2.646830 4.614799 5.108140 6.064800 4.137726 35 H 6.410500 4.871159 5.727892 4.901404 6.527614 36 H 6.153628 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633986 5.933047 5.355806 7.593166 38 H 3.677171 5.671239 5.124639 5.634719 3.139006 39 H 4.687874 7.285996 3.372942 7.434720 4.277024 40 H 5.057939 8.515101 2.162728 9.989808 6.336210 41 H 5.779429 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945171 5.175637 8.212552 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223409 8.507913 1.081489 45 H 8.950203 2.727995 11.343158 2.165823 9.370944 46 H 7.463994 4.044412 8.887651 2.147325 7.138127 47 H 10.707016 5.068364 13.198933 3.408810 10.747339 48 H 9.519408 5.902180 11.178827 3.409979 8.883664 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709269 5.018217 6.821879 6.252919 7.061925 34 H 7.066427 6.556434 8.293557 7.862274 8.651134 35 H 6.254616 4.670156 7.192380 5.859903 7.028220 36 H 7.706286 6.351253 8.763594 7.593673 8.719459 37 H 6.540800 5.517324 7.632630 6.772126 7.738335 38 H 6.935354 5.327398 7.797736 6.402659 7.570082 39 H 8.812977 7.053307 9.703392 8.130287 9.404396 40 H 11.149513 10.261391 12.389634 11.593475 12.598809 41 H 11.224035 9.516260 12.161633 10.597833 11.881629 42 H 9.152964 8.578511 10.278505 9.768705 10.564556 43 H 2.917317 4.325189 4.254352 5.325433 5.300758 44 H 9.584328 8.219533 10.304757 9.042976 10.060117 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381616 3.252019 0.000000 34 H 10.014229 2.606448 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046032 2.473907 4.854752 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492481 39 H 10.554819 4.319096 4.530185 4.581186 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438541 41 H 13.028013 5.806057 6.602122 6.116136 5.556535 42 H 11.839094 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397666 5.926730 44 H 11.043136 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869370 7.053081 6.735437 46 H 4.596605 5.573740 4.579841 6.083515 3.784476 47 H 2.676157 8.956405 7.686190 9.113844 8.220984 48 H 2.676175 8.048882 6.773185 8.408129 6.060892 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357816 4.701337 43 H 6.815378 5.592310 6.667701 8.347310 9.354729 44 H 7.266265 8.338894 3.663047 4.661385 7.154447 45 H 8.031087 6.780896 7.434447 9.307927 11.178510 46 H 5.501893 4.871636 4.463091 6.051660 9.516049 47 H 9.757542 8.561718 8.811089 10.753992 13.285801 48 H 7.827141 7.163665 6.518268 8.116581 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610419 0.000000 44 H 5.807395 4.167790 9.291559 0.000000 45 H 11.655240 9.150329 2.249899 10.011753 0.000000 46 H 8.507515 8.072071 4.798736 7.528582 4.298429 47 H 13.207485 11.062067 4.700786 11.199828 2.451540 48 H 10.549772 10.209307 6.348170 9.061919 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365843755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2116. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2439 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2116. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000426 -0.000003149 -0.000002112 2 9 0.000000296 -0.000002324 -0.000000792 3 9 -0.000000184 0.000001401 -0.000000210 4 8 -0.000000208 0.000001503 0.000000624 5 7 -0.000000061 -0.000000982 0.000002966 6 7 -0.000000013 -0.000000265 -0.000001327 7 7 -0.000000172 0.000000272 0.000003871 8 7 -0.000000116 -0.000001118 0.000005291 9 7 -0.000000332 0.000002437 -0.000000021 10 6 -0.000000023 0.000000092 0.000000075 11 6 0.000000147 -0.000000415 -0.000001631 12 6 0.000000101 -0.000001288 0.000001313 13 6 -0.000000089 0.000000396 -0.000000009 14 6 -0.000000023 0.000001091 -0.000002864 15 6 0.000000266 -0.000001024 -0.000001710 16 6 0.000000161 -0.000000783 -0.000000397 17 6 -0.000000232 0.000001986 0.000000380 18 6 0.000000160 -0.000001193 -0.000001552 19 6 0.000000100 -0.000000498 -0.000000450 20 6 -0.000000276 0.000002349 0.000000265 21 6 0.000000198 -0.000001992 0.000003820 22 6 0.000000427 -0.000002813 -0.000001809 23 6 -0.000000136 0.000001088 -0.000000158 24 6 0.000000108 -0.000000434 -0.000001186 25 6 -0.000000238 0.000000326 0.000005087 26 6 0.000000254 -0.000001344 -0.000001268 27 6 -0.000000107 0.000001248 -0.000000786 28 6 0.000000126 -0.000000608 -0.000001016 29 6 -0.000000223 0.000001982 -0.000000437 30 6 -0.000000162 0.000001045 -0.000000584 31 6 -0.000000144 0.000001848 -0.000000302 32 1 0.000000251 -0.000001351 -0.000002140 33 1 0.000000118 -0.000001509 0.000001436 34 1 0.000000276 -0.000002508 0.000000879 35 1 -0.000000159 0.000002072 -0.000002446 36 1 -0.000000073 0.000001575 -0.000002913 37 1 0.000000071 0.000000725 -0.000004111 38 1 -0.000000250 0.000001523 0.000001790 39 1 -0.000000391 0.000002948 0.000000661 40 1 0.000000201 -0.000001471 -0.000000812 41 1 -0.000000461 0.000003566 0.000000546 42 1 0.000000228 -0.000003029 0.000003435 43 1 0.000000571 -0.000003809 -0.000002002 44 1 -0.000000384 0.000001201 0.000006087 45 1 0.000000367 -0.000002648 -0.000001618 46 1 -0.000000215 0.000001934 -0.000000641 47 1 0.000000208 -0.000001326 -0.000001108 48 1 -0.000000391 0.000003272 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001648 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 0.000000020 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 68 Trust test= 0.00D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00230 0.00315 0.00336 0.00470 Eigenvalues --- 0.00535 0.00986 0.01206 0.01418 0.01510 Eigenvalues --- 0.01793 0.01814 0.01910 0.02062 0.02062 Eigenvalues --- 0.02127 0.02133 0.02160 0.02165 0.02175 Eigenvalues --- 0.02184 0.02188 0.02203 0.02212 0.02231 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02458 Eigenvalues --- 0.02507 0.02683 0.02973 0.03857 0.04221 Eigenvalues --- 0.04762 0.04950 0.05212 0.05575 0.05599 Eigenvalues --- 0.05684 0.05905 0.06145 0.06243 0.06802 Eigenvalues --- 0.07487 0.07967 0.08858 0.09336 0.12406 Eigenvalues --- 0.13835 0.14658 0.15333 0.15941 0.16001 Eigenvalues --- 0.16005 0.16008 0.16012 0.16032 0.16049 Eigenvalues --- 0.16066 0.16110 0.16299 0.16567 0.17394 Eigenvalues --- 0.18224 0.18642 0.19704 0.20787 0.21999 Eigenvalues --- 0.22484 0.22798 0.23175 0.23718 0.23919 Eigenvalues --- 0.24227 0.24408 0.24733 0.24966 0.25006 Eigenvalues --- 0.25232 0.25696 0.25901 0.26440 0.27054 Eigenvalues --- 0.28164 0.29379 0.29592 0.30948 0.31796 Eigenvalues --- 0.32442 0.33205 0.33302 0.34321 0.34448 Eigenvalues --- 0.34528 0.34544 0.34721 0.34861 0.35176 Eigenvalues --- 0.35406 0.35446 0.35470 0.35490 0.35537 Eigenvalues --- 0.35594 0.35658 0.35915 0.36029 0.36258 Eigenvalues --- 0.38245 0.41287 0.41567 0.41992 0.42507 Eigenvalues --- 0.42882 0.43353 0.43880 0.45610 0.46177 Eigenvalues --- 0.46755 0.46967 0.47247 0.47583 0.47763 Eigenvalues --- 0.47949 0.48552 0.50156 0.52122 0.52218 Eigenvalues --- 0.53191 0.55284 0.55722 0.57858 0.61408 Eigenvalues --- 0.62031 0.65705 1.26399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.44286131D-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= 3.71455608D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00707 D2 3.12089 -0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00000 -0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 -0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 0.00000 -0.00000 -0.00000 1.10566 D12 -3.11966 -0.00000 0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12737 D14 -2.06870 -0.00000 0.00000 -0.00000 -0.00000 -2.06871 D15 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12050 0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00001 -0.00001 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00001 -0.00001 1.24704 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98837 D33 -2.99407 -0.00000 0.00000 -0.00001 -0.00001 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00001 -0.00001 -0.82308 D35 1.22470 -0.00000 0.00000 -0.00001 -0.00001 1.22470 D36 1.17225 -0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00001 -0.00001 -0.89217 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92809 0.00000 0.00000 -0.00001 -0.00001 1.92809 D64 -1.24483 -0.00000 0.00000 -0.00001 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-3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11638 0.00000 0.00000 0.00003 0.00003 -3.11635 D90 0.02558 0.00000 0.00000 0.00003 0.00003 0.02561 D91 0.02445 0.00000 0.00000 0.00003 0.00003 0.02448 D92 -3.11677 -0.00000 0.00000 0.00003 0.00003 -3.11674 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00258 -0.00000 0.00000 0.00000 0.00000 0.00258 D103 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 -0.00000 -0.00000 3.13947 D112 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.300454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715026 2.562915 2 9 0 -3.569150 -1.141891 1.732314 3 9 0 -7.010463 -1.112039 -1.437636 4 8 0 -0.873474 0.289530 -1.258815 5 7 0 -2.130167 2.040757 0.730039 6 7 0 1.550133 -1.017923 0.230152 7 7 0 -1.822771 2.742868 -0.383032 8 7 0 -3.484079 3.761741 0.750020 9 7 0 8.660239 0.931241 -1.670439 10 6 0 -1.561191 -0.210092 -0.138939 11 6 0 -0.886810 -1.562549 0.256372 12 6 0 -1.437748 0.801629 1.025187 13 6 0 -3.038172 -0.457748 -0.476158 14 6 0 -0.805406 -2.514194 -0.940370 15 6 0 0.478308 -1.383649 0.866444 16 6 0 -3.968969 -0.907079 0.462164 17 6 0 -3.519355 -0.243086 -1.770075 18 6 0 2.652042 -0.968850 1.055485 19 6 0 -5.304213 -1.134361 0.171253 20 6 0 -4.851047 -0.457126 -2.113414 21 6 0 -3.121552 2.659966 1.389432 22 6 0 2.404130 -1.316486 2.361234 23 6 0 -5.722498 -0.899736 -1.130326 24 6 0 3.948667 -0.565585 0.491678 25 6 0 -2.664997 3.762548 -0.327559 26 6 0 5.114092 -0.524629 1.273142 27 6 0 4.033020 -0.209921 -0.863088 28 6 0 6.325910 -0.140947 0.723240 29 6 0 5.239895 0.175399 -1.424870 30 6 0 6.396335 0.212347 -0.632995 31 6 0 7.644080 0.608552 -1.204834 32 1 0 -1.527239 -2.012055 1.021201 33 1 0 -0.379695 1.026521 1.181838 34 1 0 -1.858878 0.401625 1.947335 35 1 0 -0.152152 -2.101172 -1.710359 36 1 0 -1.796912 -2.678402 -1.369959 37 1 0 -0.404151 -3.480204 -0.623009 38 1 0 -1.071867 1.244841 -1.315711 39 1 0 -2.815568 0.094677 -2.522316 40 1 0 -5.989143 -1.481723 0.935488 41 1 0 -5.210957 -0.286997 -3.121835 42 1 0 -3.534994 2.283546 2.314769 43 1 0 3.087245 -1.361415 3.197309 44 1 0 -2.679231 4.528693 -1.090736 45 1 0 5.081693 -0.795763 2.323087 46 1 0 3.134176 -0.240044 -1.468331 47 1 0 7.219933 -0.113513 1.336924 48 1 0 5.293133 0.448539 -2.473439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436850 0.000000 3 F 8.752982 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076301 3.633797 6.201309 2.932851 0.000000 6 N 2.562360 5.336563 8.722050 3.130547 4.811446 7 N 5.931091 4.755616 6.548637 2.772549 1.351436 8 N 7.156881 5.001774 6.401168 4.786117 2.189808 9 N 9.352730 12.862137 15.805065 9.564148 11.109734 10 C 3.861732 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969877 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082246 6.380912 2.822571 5.029198 15 C 1.749974 4.146093 7.839913 3.023834 4.306891 16 C 5.229525 1.352136 3.591926 3.738413 3.484637 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260293 9.979988 4.400997 5.659786 19 C 6.536651 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661312 21 C 5.959653 3.843440 6.110971 4.205476 1.342037 22 C 1.712012 6.008834 10.154199 5.140694 5.872965 23 C 7.497749 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641261 11.141068 5.200817 6.618312 25 C 7.073225 5.395748 6.623967 4.017294 2.090244 26 C 4.702503 8.717255 12.437772 6.551687 7.704249 27 C 4.977127 8.086882 11.095153 4.947700 6.751924 28 C 6.077595 9.996616 13.545156 7.479638 8.732990 29 C 6.294649 9.449991 12.317829 6.116689 7.901962 30 C 6.767109 10.331483 13.496061 7.297105 8.826221 31 C 8.191692 11.722944 14.757041 8.523697 10.066322 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271521 3.895851 7.443263 2.596875 2.072908 34 H 3.416542 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944501 6.934637 2.537648 5.198430 36 H 4.784302 3.889188 5.444187 3.110259 5.176052 37 H 3.821163 4.586117 7.065067 3.851676 5.940613 38 H 5.208541 4.606882 6.390357 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938157 2.570367 2.609880 5.841435 5.228937 41 H 8.360950 5.195106 2.599123 4.755731 5.454048 42 H 5.867148 3.474771 6.139171 4.881627 2.131631 43 H 2.446143 6.819237 11.113442 6.186271 6.699521 44 H 8.006403 6.396646 7.120237 4.610803 3.131536 45 H 4.433271 8.677897 12.667411 7.033626 7.911673 46 H 4.909590 7.482782 10.182093 4.047914 6.143956 47 H 6.775666 10.845192 14.532701 8.509027 9.614236 48 H 7.118505 9.937700 12.445351 6.287101 8.240316 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613482 10.716012 12.702551 0.000000 10 C 3.235607 2.974556 4.501467 10.398355 0.000000 11 C 2.497197 4.452132 5.944540 10.053742 1.562114 12 C 3.587518 2.428937 3.609078 10.452395 1.547258 13 C 4.676025 3.424882 4.416609 11.840963 1.535096 14 C 3.026138 5.383526 7.029940 10.099627 2.553896 15 C 1.299012 4.887157 6.495314 8.873471 2.558825 16 C 5.525088 4.317713 4.702750 12.939255 2.577695 17 C 5.504633 3.703810 4.731888 12.236482 2.548745 18 C 1.377602 5.989168 7.753952 6.865817 4.444513 19 C 6.855587 5.240285 5.255443 14.236027 3.867907 20 C 6.839729 4.733354 5.278891 13.589652 3.844831 21 C 6.057676 2.198939 1.324455 12.294792 3.606643 22 C 2.315159 6.471170 7.940743 7.774675 4.816507 23 C 7.399731 5.388403 5.502326 14.508871 4.333005 24 C 2.454786 6.709730 8.604545 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750771 4.127450 26 C 3.746061 7.844712 9.621598 4.833155 6.830250 27 C 2.830684 6.575690 8.653495 4.833759 5.640886 28 C 4.880602 8.714427 10.557820 3.511179 7.934388 29 C 4.216333 7.586736 9.679861 3.511461 6.932315 30 C 5.073881 8.603471 10.589311 2.591980 7.984033 31 C 6.468447 9.739195 11.730301 1.163398 9.302867 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968113 2.734435 4.159939 9.479714 2.160925 34 H 4.072491 3.303534 3.919849 11.136454 2.194391 35 H 2.799426 5.293155 7.178367 9.319623 2.833891 36 H 4.064511 5.510432 6.986865 11.066699 2.768307 37 H 3.257289 6.387229 7.988550 10.135143 3.502384 38 H 3.792714 1.917767 4.052258 9.743617 1.934183 39 H 5.279517 3.546139 4.960086 11.537750 2.710504 40 H 7.586388 6.078185 5.814092 15.073740 4.730559 41 H 7.581715 5.306687 5.862222 14.000026 4.714273 42 H 6.411227 3.228129 2.153158 12.900942 4.016815 43 H 3.359274 7.332955 8.684368 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910554 4.961050 45 H 4.111162 8.216849 9.829437 5.633541 7.108621 46 H 2.449313 5.886167 8.045910 5.652444 4.880026 47 H 5.847182 9.637824 11.399031 3.494314 8.904810 48 H 4.844582 7.763365 9.920052 3.495027 7.270863 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815501 4.490973 17 C 3.574601 3.638407 1.397082 3.634812 4.922746 18 C 3.676212 4.456669 5.914871 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835174 5.829492 20 C 4.749002 4.804777 2.442769 4.687725 6.175761 21 C 4.909942 2.534026 3.634215 6.128983 5.439056 22 C 3.914240 4.586007 6.197328 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178837 6.532324 24 C 4.942787 5.582775 7.054378 5.333765 3.585118 25 C 5.644430 3.478952 4.239368 6.575037 6.147305 26 C 6.174295 6.689323 8.338101 6.625591 4.732210 27 C 5.223746 5.875212 7.086105 5.359665 4.123700 28 C 7.366291 7.826494 9.445896 7.697764 5.979905 29 C 6.586619 7.140438 8.356274 6.634328 5.509398 30 C 7.548870 8.029302 9.459574 7.706723 6.310196 31 C 8.923278 9.353602 10.760040 9.011953 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236819 3.133363 35 H 2.167457 4.190731 3.543050 1.090968 2.748133 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787113 3.751507 39 H 3.766645 3.870781 2.131076 3.653698 4.951642 40 H 5.147964 5.092832 3.427755 5.608562 6.468563 41 H 5.633610 5.711392 3.427791 5.397042 7.033971 42 H 5.103167 2.873593 3.943450 6.408188 5.626060 43 H 4.947997 5.465568 7.199424 5.796725 3.498568 44 H 6.490817 4.461997 5.036977 7.289450 6.982578 45 H 6.362570 6.836616 8.595477 6.947020 4.864008 46 H 4.570771 5.310857 6.255372 4.579389 3.716537 47 H 8.305815 8.711493 10.422786 8.680749 6.876344 48 H 7.048974 7.594065 8.615168 6.951278 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826176 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160890 2.425636 0.000000 21 C 3.781766 4.309112 6.827460 4.543665 4.997733 22 C 6.662617 7.301204 1.373788 8.015468 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925052 7.809666 1.470285 9.275881 9.177866 25 C 4.912171 4.342337 7.250507 5.585159 5.076784 26 C 9.127209 9.158430 2.511253 10.494141 10.525080 27 C 8.140894 7.606714 2.482740 9.439723 8.975024 28 C 10.326648 10.156589 3.780624 11.685518 11.535638 29 C 9.462338 8.776033 3.762771 10.744361 10.134164 30 C 10.482940 9.991060 4.273865 11.805222 11.364129 31 C 11.829579 11.210132 5.702428 13.137338 12.573360 32 H 2.737798 3.858627 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631653 5.471889 5.749163 34 H 2.893255 4.122132 4.798124 4.169419 5.116659 35 H 4.551243 3.846311 4.098238 5.569463 4.994492 36 H 3.348446 3.009596 5.347761 4.130442 3.848965 37 H 4.528410 4.636722 4.297040 5.490395 5.579892 38 H 4.023034 2.900099 4.938674 5.077836 4.220808 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714911 4.803130 7.102344 4.405324 5.371413 43 H 7.581398 8.341027 2.220567 8.923291 9.593643 44 H 5.798495 4.892564 7.953095 6.368150 5.533628 45 H 9.240666 9.541355 2.745902 10.611884 10.883774 46 H 7.390969 6.660371 2.670816 8.642595 8.014178 47 H 11.251066 11.180453 4.655795 12.619633 12.559118 48 H 9.810301 8.867526 4.630082 11.036472 10.190890 21 22 23 24 25 21 C 0.000000 22 C 6.876753 0.000000 23 C 5.077951 8.854759 0.000000 24 C 7.822924 2.538640 9.811931 0.000000 25 C 2.090977 7.663044 5.632907 7.946348 0.000000 26 C 8.830685 3.025703 11.106261 1.403773 9.025318 27 C 8.031064 3.778098 9.783526 1.403212 7.805814 28 C 9.876410 4.409680 12.213747 2.425948 9.857884 29 C 9.165542 4.960027 11.018926 2.426825 8.749803 30 C 10.033505 5.219238 12.179909 2.803774 9.736784 31 C 11.262209 6.624175 13.451613 4.232355 10.816394 32 H 4.950273 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663244 3.871270 34 H 2.646830 4.614808 5.108140 6.064817 4.137726 35 H 6.410498 4.871159 5.727883 4.901399 6.527615 36 H 6.153623 5.781468 4.316399 6.398544 6.582250 37 H 7.009698 4.633985 5.933043 5.355796 7.593166 38 H 3.677170 5.671232 5.124641 5.634719 3.139006 39 H 4.687868 7.285992 3.372942 7.434714 4.277022 40 H 5.057938 8.515109 2.162728 9.989812 6.336215 41 H 5.779423 9.439991 2.145514 9.850573 5.539739 42 H 1.081145 6.945184 5.175629 8.212575 3.150593 43 H 7.615056 1.080595 9.826146 2.948869 8.471599 44 H 3.136721 8.480729 6.223414 8.507921 1.081489 45 H 8.950252 2.727994 11.343166 2.165823 9.370984 46 H 7.463980 4.044411 8.887639 2.147325 7.138104 47 H 10.707065 5.068364 13.198939 3.408810 10.747381 48 H 9.519407 5.902180 11.178816 3.409979 8.883654 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810520 6.141231 8.078476 7.520793 8.394484 33 H 5.709299 5.018223 6.821909 6.252930 7.061947 34 H 7.066455 6.556441 8.293585 7.862284 8.651154 35 H 6.254606 4.670157 7.192370 5.859902 7.028213 36 H 7.706276 6.351254 8.763584 7.593672 8.719453 37 H 6.540780 5.517325 7.632610 6.772124 7.738323 38 H 6.935363 5.327389 7.797746 6.402653 7.570085 39 H 8.812975 7.053295 9.703390 8.130276 9.404389 40 H 11.149523 10.261389 12.389643 11.593474 12.598813 41 H 11.224033 9.516248 12.161629 10.597821 11.881620 42 H 9.153006 8.578518 10.278548 9.768718 10.564586 43 H 2.917316 4.325188 4.254351 5.325432 5.300757 44 H 9.584355 8.219525 10.304786 9.042973 10.060132 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381639 3.252015 0.000000 34 H 10.014250 2.606445 1.778893 0.000000 35 H 8.269183 3.059450 4.266034 4.749277 0.000000 36 H 9.998183 2.496876 4.716633 4.527123 1.776036 37 H 9.046019 2.473907 4.854754 4.877652 1.774137 38 H 8.739845 4.034339 2.600868 3.460905 3.492482 39 H 10.554812 4.319100 4.530184 4.581184 3.546098 40 H 13.957614 4.494127 6.149624 4.650798 6.438531 41 H 13.028003 5.806061 6.602122 6.116135 5.556527 42 H 11.839126 4.914934 3.580440 2.546762 6.846242 43 H 6.635087 5.143174 4.667337 5.397673 5.926731 44 H 11.043155 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844871 5.869406 7.053117 6.735423 46 H 4.596605 5.573741 4.579834 6.083510 3.784485 47 H 2.676157 8.956403 7.686226 9.113878 8.220971 48 H 2.676175 8.048883 6.773190 8.408133 6.060895 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990047 4.822005 0.000000 39 H 3.171049 4.711907 2.412316 0.000000 40 H 4.931726 6.133105 6.056538 4.951063 0.000000 41 H 4.521458 6.288567 4.768719 2.498597 4.300559 42 H 6.420208 7.187038 4.508467 5.357808 4.701331 43 H 6.815378 5.592311 6.667693 8.347306 9.354738 44 H 7.266269 8.338896 3.663047 4.661385 7.154453 45 H 8.031073 6.780869 7.434461 9.307929 11.178523 46 H 5.501900 4.871649 4.463068 6.051643 9.516042 47 H 9.757529 8.561693 8.811103 10.753992 13.285813 48 H 7.827143 7.163669 6.518256 8.116565 11.943050 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485519 7.610431 0.000000 44 H 5.807398 4.167790 9.291552 0.000000 45 H 11.655241 9.150383 2.249899 10.011791 0.000000 46 H 8.507498 8.072061 4.798735 7.528555 4.298429 47 H 13.207484 11.062120 4.700786 11.199868 2.451540 48 H 10.549755 10.209310 6.348169 9.061904 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363355251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3076 1987. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000003189 -0.000002136 2 9 0.000000325 -0.000002336 -0.000000725 3 9 -0.000000132 0.000001413 -0.000000188 4 8 -0.000000178 0.000001465 0.000000558 5 7 0.000000098 -0.000001081 0.000002922 6 7 0.000000238 -0.000000210 -0.000001404 7 7 -0.000000172 0.000000477 0.000003619 8 7 0.000000061 -0.000001094 0.000005241 9 7 -0.000000237 0.000002474 -0.000000061 10 6 -0.000000002 0.000000029 0.000000124 11 6 0.000000045 -0.000000327 -0.000001730 12 6 0.000000124 -0.000001436 0.000001335 13 6 0.000000004 0.000000459 -0.000000030 14 6 -0.000000017 0.000001076 -0.000002868 15 6 0.000000120 -0.000001092 -0.000001549 16 6 0.000000016 -0.000000814 -0.000000336 17 6 -0.000000282 0.000001981 0.000000291 18 6 0.000000222 -0.000001229 -0.000001383 19 6 0.000000064 -0.000000481 -0.000000528 20 6 -0.000000352 0.000002324 0.000000311 21 6 -0.000000099 -0.000001781 0.000003908 22 6 0.000000413 -0.000002777 -0.000001928 23 6 -0.000000092 0.000001110 -0.000000139 24 6 0.000000099 -0.000000457 -0.000001135 25 6 -0.000000314 0.000000154 0.000005213 26 6 0.000000195 -0.000001335 -0.000001335 27 6 -0.000000112 0.000001235 -0.000000765 28 6 0.000000084 -0.000000602 -0.000001025 29 6 -0.000000171 0.000001974 -0.000000424 30 6 -0.000000007 0.000001106 -0.000000622 31 6 -0.000000412 0.000001761 -0.000000191 32 1 0.000000250 -0.000001364 -0.000002122 33 1 0.000000144 -0.000001483 0.000001433 34 1 0.000000261 -0.000002520 0.000000908 35 1 -0.000000149 0.000002082 -0.000002451 36 1 -0.000000084 0.000001577 -0.000002909 37 1 0.000000073 0.000000724 -0.000004103 38 1 -0.000000283 0.000001573 0.000001832 39 1 -0.000000369 0.000002942 0.000000641 40 1 0.000000219 -0.000001459 -0.000000813 41 1 -0.000000446 0.000003569 0.000000541 42 1 0.000000238 -0.000003054 0.000003491 43 1 0.000000488 -0.000003816 -0.000002052 44 1 -0.000000379 0.000001163 0.000006103 45 1 0.000000426 -0.000002604 -0.000001626 46 1 -0.000000212 0.000001913 -0.000000654 47 1 0.000000185 -0.000001306 -0.000001094 48 1 -0.000000404 0.000003266 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001648 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 0.000000039 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 69 DE= 1.68D-11 DEPred=-2.30D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00236 0.00295 0.00347 0.00468 Eigenvalues --- 0.00541 0.00991 0.01221 0.01408 0.01510 Eigenvalues --- 0.01794 0.01819 0.01904 0.02061 0.02063 Eigenvalues --- 0.02127 0.02132 0.02158 0.02166 0.02175 Eigenvalues --- 0.02188 0.02188 0.02204 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02458 Eigenvalues --- 0.02506 0.02697 0.02977 0.03854 0.04312 Eigenvalues --- 0.04791 0.04959 0.05200 0.05572 0.05600 Eigenvalues --- 0.05680 0.05898 0.06168 0.06255 0.06839 Eigenvalues --- 0.07462 0.08000 0.08841 0.09343 0.12407 Eigenvalues --- 0.13558 0.14728 0.15355 0.15955 0.16001 Eigenvalues --- 0.16005 0.16009 0.16013 0.16033 0.16042 Eigenvalues --- 0.16068 0.16110 0.16300 0.16594 0.17407 Eigenvalues --- 0.18197 0.18690 0.19789 0.20636 0.21999 Eigenvalues --- 0.22484 0.22843 0.23156 0.23679 0.23926 Eigenvalues --- 0.24237 0.24371 0.24729 0.24966 0.25013 Eigenvalues --- 0.25245 0.25668 0.25900 0.26417 0.27058 Eigenvalues --- 0.28179 0.29351 0.29536 0.30802 0.31583 Eigenvalues --- 0.32489 0.33077 0.33285 0.34312 0.34445 Eigenvalues --- 0.34519 0.34538 0.34726 0.34845 0.35187 Eigenvalues --- 0.35407 0.35441 0.35472 0.35493 0.35535 Eigenvalues --- 0.35595 0.35661 0.35922 0.36040 0.36219 Eigenvalues --- 0.38245 0.41126 0.41381 0.42021 0.42585 Eigenvalues --- 0.42877 0.43398 0.43911 0.45629 0.45900 Eigenvalues --- 0.46742 0.46890 0.47269 0.47562 0.47775 Eigenvalues --- 0.47989 0.48527 0.49964 0.52093 0.52193 Eigenvalues --- 0.53186 0.55128 0.55429 0.57511 0.61431 Eigenvalues --- 0.62099 0.65564 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.68808797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.07859 0.92141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.875612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715028 2.562911 2 9 0 -3.569149 -1.141895 1.732311 3 9 0 -7.010463 -1.112036 -1.437637 4 8 0 -0.873475 0.289535 -1.258814 5 7 0 -2.130168 2.040756 0.730045 6 7 0 1.550133 -1.017923 0.230149 7 7 0 -1.822774 2.742870 -0.383025 8 7 0 -3.484080 3.761739 0.750032 9 7 0 8.660243 0.931233 -1.670438 10 6 0 -1.561192 -0.210091 -0.138939 11 6 0 -0.886809 -1.562549 0.256368 12 6 0 -1.437748 0.801627 1.025189 13 6 0 -3.038172 -0.457746 -0.476159 14 6 0 -0.805405 -2.514190 -0.940378 15 6 0 0.478308 -1.383650 0.866440 16 6 0 -3.968969 -0.907080 0.462163 17 6 0 -3.519356 -0.243081 -1.770075 18 6 0 2.652042 -0.968850 1.055483 19 6 0 -5.304213 -1.134362 0.171252 20 6 0 -4.851048 -0.457120 -2.113413 21 6 0 -3.121552 2.659963 1.389441 22 6 0 2.404129 -1.316487 2.361231 23 6 0 -5.722499 -0.899734 -1.130326 24 6 0 3.948668 -0.565585 0.491676 25 6 0 -2.665001 3.762549 -0.327548 26 6 0 5.114086 -0.524601 1.273148 27 6 0 4.033027 -0.209949 -0.863097 28 6 0 6.325905 -0.140922 0.723247 29 6 0 5.239903 0.175368 -1.424878 30 6 0 6.396338 0.212344 -0.632995 31 6 0 7.644083 0.608546 -1.204834 32 1 0 -1.527239 -2.012057 1.021196 33 1 0 -0.379696 1.026519 1.181840 34 1 0 -1.858877 0.401620 1.947336 35 1 0 -0.152151 -2.101166 -1.710366 36 1 0 -1.796912 -2.678397 -1.369967 37 1 0 -0.404150 -3.480201 -0.623019 38 1 0 -1.071869 1.244846 -1.315708 39 1 0 -2.815569 0.094684 -2.522316 40 1 0 -5.989142 -1.481726 0.935486 41 1 0 -5.210959 -0.286989 -3.121834 42 1 0 -3.534992 2.283540 2.314777 43 1 0 3.087244 -1.361418 3.197306 44 1 0 -2.679236 4.528696 -1.090723 45 1 0 5.081682 -0.795711 2.323100 46 1 0 3.134189 -0.240093 -1.468345 47 1 0 7.219923 -0.113466 1.336938 48 1 0 5.293147 0.448486 -2.473453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336563 8.722051 3.130549 4.811448 7 N 5.931089 4.755615 6.548635 2.772549 1.351436 8 N 7.156878 5.001774 6.401168 4.786118 2.189808 9 N 9.352730 12.862138 15.805068 9.564152 11.109740 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386139 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082246 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839913 3.023834 4.306891 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260293 9.979988 4.400997 5.659785 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843440 6.110971 4.205477 1.342037 22 C 1.712012 6.008833 10.154198 5.140693 5.872963 23 C 7.497748 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641261 11.141068 5.200818 6.618313 25 C 7.073223 5.395747 6.623966 4.017294 2.090244 26 C 4.702503 8.717250 12.437770 6.551682 7.704235 27 C 4.977127 8.086888 11.095159 4.947711 6.751944 28 C 6.077595 9.996612 13.545155 7.479635 8.732980 29 C 6.294650 9.449996 12.317835 6.116699 7.901981 30 C 6.767109 10.331484 13.496064 7.297108 8.826226 31 C 8.191692 11.722945 14.757043 8.523701 10.066328 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271520 3.895851 7.443262 2.596875 2.072908 34 H 3.416539 2.313808 6.347285 3.356036 2.059651 35 H 4.384794 4.944502 6.934638 2.537648 5.198430 36 H 4.784303 3.889189 5.444188 3.110258 5.176052 37 H 3.821165 4.586117 7.065068 3.851676 5.940613 38 H 5.208540 4.606882 6.390357 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938156 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755731 5.454048 42 H 5.867144 3.474772 6.139173 4.881628 2.131631 43 H 2.446142 6.819235 11.113441 6.186271 6.699519 44 H 8.006402 6.396645 7.120234 4.610804 3.131536 45 H 4.433271 8.677888 12.667406 7.033617 7.911646 46 H 4.909591 7.482793 10.182102 4.047935 6.143992 47 H 6.775666 10.845186 14.532697 8.509021 9.614218 48 H 7.118505 9.937709 12.445359 6.287117 8.240347 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613482 10.716021 12.702560 0.000000 10 C 3.235608 2.974556 4.501467 10.398358 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587519 2.428937 3.609078 10.452399 1.547258 13 C 4.676026 3.424881 4.416609 11.840967 1.535096 14 C 3.026137 5.383526 7.029941 10.099625 2.553896 15 C 1.299012 4.887157 6.495314 8.873472 2.558826 16 C 5.525089 4.317712 4.702750 12.939258 2.577695 17 C 5.504634 3.703809 4.731889 12.236486 2.548745 18 C 1.377602 5.989169 7.753952 6.865817 4.444514 19 C 6.855588 5.240283 5.255442 14.236030 3.867907 20 C 6.839730 4.733352 5.278891 13.589656 3.844831 21 C 6.057677 2.198939 1.324455 12.294799 3.606644 22 C 2.315159 6.471169 7.940740 7.774675 4.816506 23 C 7.399732 5.388402 5.502326 14.508874 4.333005 24 C 2.454786 6.709732 8.604546 5.395753 5.557212 25 C 6.397757 1.323696 1.353540 11.750781 4.127450 26 C 3.746061 7.844699 9.621581 4.833155 6.830245 27 C 2.830684 6.575714 8.653519 4.833759 5.640895 28 C 4.880602 8.714417 10.557808 3.511179 7.934384 29 C 4.216333 7.586760 9.679885 3.511461 6.932324 30 C 5.073882 8.603478 10.589317 2.591980 7.984035 31 C 6.468447 9.739204 11.730309 1.163398 9.302870 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968114 2.734436 4.159939 9.479719 2.160925 34 H 4.072491 3.303534 3.919849 11.136457 2.194391 35 H 2.799426 5.293156 7.178368 9.319621 2.833891 36 H 4.064511 5.510431 6.986865 11.066698 2.768307 37 H 3.257288 6.387229 7.988550 10.135140 3.502384 38 H 3.792716 1.917767 4.052258 9.743624 1.934183 39 H 5.279518 3.546138 4.960087 11.537755 2.710504 40 H 7.586388 6.078183 5.814091 15.073743 4.730559 41 H 7.581716 5.306686 5.862223 14.000031 4.714273 42 H 6.411227 3.228129 2.153158 12.900948 4.016816 43 H 3.359274 7.332955 8.684365 7.746580 5.836441 44 H 7.099102 2.103221 2.150437 11.910567 4.961050 45 H 4.111162 8.216822 9.829403 5.633541 7.108611 46 H 2.449313 5.886210 8.045952 5.652444 4.880043 47 H 5.847182 9.637805 11.399007 3.494314 8.904803 48 H 4.844582 7.763402 9.920092 3.495027 7.270876 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815502 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922746 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835175 5.829492 20 C 4.749002 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439056 22 C 3.914240 4.586005 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178837 6.532324 24 C 4.942787 5.582776 7.054379 5.333765 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174295 6.689313 8.338097 6.625597 4.732210 27 C 5.223746 5.875227 7.086112 5.359658 4.123700 28 C 7.366292 7.826486 9.445893 7.697769 5.979906 29 C 6.586619 7.140452 8.356281 6.634321 5.509398 30 C 7.548870 8.029305 9.459577 7.706723 6.310196 31 C 8.923278 9.353606 10.760043 9.011952 7.720580 32 H 1.094152 2.815110 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167457 4.190731 3.543051 1.090968 2.748133 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222907 2.410417 2.733132 3.787113 3.751508 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468563 41 H 5.633610 5.711392 3.427791 5.397043 7.033971 42 H 5.103168 2.873593 3.943451 6.408189 5.626059 43 H 4.947997 5.465567 7.199423 5.796725 3.498568 44 H 6.490817 4.461997 5.036976 7.289450 6.982579 45 H 6.362571 6.836595 8.595470 6.947032 4.864008 46 H 4.570771 5.310885 6.255385 4.579374 3.716537 47 H 8.305816 8.711478 10.422781 8.680756 6.876344 48 H 7.048975 7.594087 8.615179 6.951267 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826176 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781766 4.309113 6.827460 4.543665 4.997734 22 C 6.662616 7.301204 1.373788 8.015467 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809668 1.470285 9.275881 9.177868 25 C 4.912170 4.342336 7.250508 5.585157 5.076783 26 C 9.127205 9.158427 2.511253 10.494138 10.525077 27 C 8.140900 7.606721 2.482740 9.439728 8.975031 28 C 10.326645 10.156588 3.780624 11.685515 11.535637 29 C 9.462344 8.776041 3.762771 10.744366 10.134171 30 C 10.482942 9.991063 4.273865 11.805224 11.364132 31 C 11.829581 11.210136 5.702428 13.137340 12.573363 32 H 2.737798 3.858627 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631652 5.471889 5.749163 34 H 2.893255 4.122132 4.798123 4.169419 5.116660 35 H 4.551244 3.846312 4.098239 5.569464 4.994494 36 H 3.348447 3.009596 5.347761 4.130443 3.848965 37 H 4.528411 4.636722 4.297041 5.490395 5.579892 38 H 4.023034 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714912 4.803132 7.102342 4.405326 5.371414 43 H 7.581397 8.341027 2.220567 8.923290 9.593643 44 H 5.798494 4.892563 7.953096 6.368148 5.533626 45 H 9.240658 9.541349 2.745902 10.611877 10.883768 46 H 7.390980 6.660384 2.670816 8.642605 8.014189 47 H 11.251060 11.180449 4.655795 12.619628 12.559115 48 H 9.810311 8.867537 4.630082 11.036481 10.190900 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077951 8.854758 0.000000 24 C 7.822924 2.538640 9.811932 0.000000 25 C 2.090977 7.663043 5.632906 7.946350 0.000000 26 C 8.830669 3.025703 11.106259 1.403773 9.025302 27 C 8.031085 3.778099 9.783532 1.403212 7.805840 28 C 9.876397 4.409680 12.213745 2.425948 9.857873 29 C 9.165562 4.960027 11.018932 2.426825 8.749829 30 C 10.033510 5.219238 12.179912 2.803774 9.736792 31 C 11.262215 6.624175 13.451616 4.232355 10.816403 32 H 4.950273 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663244 3.871271 34 H 2.646829 4.614805 5.108140 6.064817 4.137726 35 H 6.410498 4.871159 5.727884 4.901399 6.527615 36 H 6.153624 5.781469 4.316399 6.398544 6.582249 37 H 7.009699 4.633987 5.933043 5.355796 7.593166 38 H 3.677171 5.671232 5.124641 5.634722 3.139006 39 H 4.687869 7.285992 3.372942 7.434716 4.277021 40 H 5.057938 8.515108 2.162728 9.989812 6.336213 41 H 5.779424 9.439991 2.145514 9.850575 5.539738 42 H 1.081145 6.945179 5.175631 8.212574 3.150593 43 H 7.615053 1.080595 9.826145 2.948870 8.471597 44 H 3.136721 8.480728 6.223412 8.507925 1.081489 45 H 8.950220 2.727994 11.343160 2.165823 9.370953 46 H 7.464018 4.044412 8.887648 2.147325 7.138149 47 H 10.707043 5.068364 13.198935 3.408810 10.747359 48 H 9.519440 5.902180 11.178825 3.409979 8.883695 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709286 5.018241 6.821899 6.252945 7.061950 34 H 7.066444 6.556454 8.293577 7.862296 8.651156 35 H 6.254612 4.670149 7.192374 5.859895 7.028212 36 H 7.706282 6.351247 8.763588 7.593666 8.719452 37 H 6.540791 5.517312 7.632618 6.772112 7.738321 38 H 6.935356 5.327406 7.797741 6.402669 7.570091 39 H 8.812973 7.053303 9.703388 8.130284 9.404393 40 H 11.149520 10.261394 12.389641 11.593479 12.598814 41 H 11.224031 9.516255 12.161629 10.597828 11.881623 42 H 9.152989 8.578537 10.278535 9.768736 10.564589 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584340 8.219553 10.304775 9.043002 10.060141 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381643 3.252015 0.000000 34 H 10.014252 2.606445 1.778893 0.000000 35 H 8.269182 3.059450 4.266034 4.749277 0.000000 36 H 9.998182 2.496876 4.716632 4.527123 1.776036 37 H 9.046017 2.473907 4.854754 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492482 39 H 10.554816 4.319100 4.530184 4.581185 3.546098 40 H 13.957616 4.494127 6.149624 4.650798 6.438532 41 H 13.028007 5.806061 6.602122 6.116136 5.556529 42 H 11.839130 4.914934 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667335 5.397671 5.926732 44 H 11.043166 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869381 7.053096 6.735434 46 H 4.596605 5.573740 4.579866 6.083533 3.784468 47 H 2.676157 8.956404 7.686210 9.113864 8.220979 48 H 2.676175 8.048882 6.773214 8.408152 6.060883 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171048 4.711907 2.412315 0.000000 40 H 4.931727 6.133105 6.056537 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420209 7.187039 4.508468 5.357810 4.701332 43 H 6.815379 5.592312 6.667693 8.347305 9.354737 44 H 7.266268 8.338896 3.663047 4.661384 7.154451 45 H 8.031083 6.780889 7.434446 9.307923 11.178517 46 H 5.501886 4.871623 4.463100 6.051657 9.516051 47 H 9.757536 8.561707 8.811093 10.753988 13.285808 48 H 7.827133 7.163650 6.518281 8.116578 11.943058 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485518 7.610427 0.000000 44 H 5.807396 4.167790 9.291551 0.000000 45 H 11.655237 9.150351 2.249898 10.011760 0.000000 46 H 8.507509 8.072095 4.798736 7.528602 4.298429 47 H 13.207481 11.062098 4.700786 11.199846 2.451540 48 H 10.549766 10.209339 6.348170 9.061950 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362166992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1641 1444. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003116 -0.000002133 2 9 0.000000319 -0.000002332 -0.000000742 3 9 -0.000000162 0.000001406 -0.000000200 4 8 -0.000000198 0.000001484 0.000000585 5 7 0.000000100 -0.000001017 0.000002882 6 7 0.000000142 -0.000000213 -0.000001374 7 7 -0.000000245 0.000000391 0.000003729 8 7 -0.000000060 -0.000001061 0.000005211 9 7 -0.000000269 0.000002462 -0.000000046 10 6 -0.000000017 0.000000029 0.000000124 11 6 0.000000079 -0.000000335 -0.000001700 12 6 0.000000113 -0.000001387 0.000001326 13 6 -0.000000034 0.000000437 -0.000000022 14 6 -0.000000023 0.000001090 -0.000002858 15 6 0.000000145 -0.000001129 -0.000001613 16 6 0.000000081 -0.000000791 -0.000000388 17 6 -0.000000240 0.000001981 0.000000351 18 6 0.000000247 -0.000001186 -0.000001420 19 6 0.000000066 -0.000000488 -0.000000509 20 6 -0.000000337 0.000002332 0.000000285 21 6 0.000000029 -0.000001897 0.000003905 22 6 0.000000431 -0.000002830 -0.000001909 23 6 -0.000000096 0.000001100 -0.000000123 24 6 0.000000100 -0.000000446 -0.000001146 25 6 -0.000000203 0.000000196 0.000005185 26 6 0.000000186 -0.000001346 -0.000001335 27 6 -0.000000125 0.000001232 -0.000000735 28 6 0.000000094 -0.000000613 -0.000001021 29 6 -0.000000199 0.000001985 -0.000000439 30 6 -0.000000052 0.000001082 -0.000000585 31 6 -0.000000301 0.000001797 -0.000000244 32 1 0.000000255 -0.000001362 -0.000002132 33 1 0.000000124 -0.000001490 0.000001435 34 1 0.000000269 -0.000002515 0.000000899 35 1 -0.000000154 0.000002075 -0.000002450 36 1 -0.000000079 0.000001573 -0.000002913 37 1 0.000000076 0.000000720 -0.000004108 38 1 -0.000000262 0.000001554 0.000001818 39 1 -0.000000381 0.000002941 0.000000643 40 1 0.000000216 -0.000001462 -0.000000812 41 1 -0.000000452 0.000003568 0.000000539 42 1 0.000000221 -0.000003049 0.000003493 43 1 0.000000521 -0.000003814 -0.000002036 44 1 -0.000000389 0.000001181 0.000006099 45 1 0.000000406 -0.000002636 -0.000001622 46 1 -0.000000212 0.000001938 -0.000000651 47 1 0.000000197 -0.000001325 -0.000001102 48 1 -0.000000400 0.000003284 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001648 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 0.000000017 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 70 DE= -4.87D-11 DEPred=-8.88D-12 R= 5.48D+00 Trust test= 5.48D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00215 0.00306 0.00345 0.00470 Eigenvalues --- 0.00534 0.00987 0.01208 0.01414 0.01511 Eigenvalues --- 0.01793 0.01820 0.01907 0.02062 0.02063 Eigenvalues --- 0.02127 0.02133 0.02159 0.02164 0.02175 Eigenvalues --- 0.02186 0.02188 0.02203 0.02213 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02507 0.02692 0.02978 0.03855 0.04192 Eigenvalues --- 0.04764 0.04941 0.05213 0.05569 0.05598 Eigenvalues --- 0.05684 0.05916 0.06169 0.06248 0.06804 Eigenvalues --- 0.07509 0.08009 0.08851 0.09329 0.12377 Eigenvalues --- 0.13878 0.14535 0.15226 0.15941 0.16001 Eigenvalues --- 0.16005 0.16008 0.16013 0.16032 0.16049 Eigenvalues --- 0.16078 0.16111 0.16291 0.16554 0.17405 Eigenvalues --- 0.18198 0.18647 0.19573 0.20825 0.21999 Eigenvalues --- 0.22485 0.22761 0.23134 0.23659 0.23961 Eigenvalues --- 0.24224 0.24399 0.24733 0.24961 0.25011 Eigenvalues --- 0.25232 0.25713 0.25893 0.26414 0.27010 Eigenvalues --- 0.28175 0.29355 0.29590 0.30868 0.31830 Eigenvalues --- 0.32311 0.33274 0.33384 0.34324 0.34449 Eigenvalues --- 0.34526 0.34544 0.34725 0.34871 0.35178 Eigenvalues --- 0.35407 0.35446 0.35468 0.35490 0.35539 Eigenvalues --- 0.35598 0.35658 0.35926 0.36040 0.36240 Eigenvalues --- 0.38246 0.41280 0.41488 0.41951 0.42453 Eigenvalues --- 0.42844 0.43360 0.43867 0.45594 0.46111 Eigenvalues --- 0.46758 0.47000 0.47237 0.47560 0.47764 Eigenvalues --- 0.47902 0.48512 0.50086 0.52071 0.52205 Eigenvalues --- 0.53176 0.55256 0.55751 0.57833 0.61388 Eigenvalues --- 0.62124 0.65706 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.48349255D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77228 0.22772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 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-0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.269900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715057 2.562903 2 9 0 -3.569143 -1.141882 1.732319 3 9 0 -7.010472 -1.112021 -1.437613 4 8 0 -0.873477 0.289519 -1.258827 5 7 0 -2.130151 2.040755 0.730031 6 7 0 1.550130 -1.017929 0.230148 7 7 0 -1.822764 2.742860 -0.383047 8 7 0 -3.484053 3.761746 0.750021 9 7 0 8.660231 0.931277 -1.670420 10 6 0 -1.561190 -0.210099 -0.138946 11 6 0 -0.886812 -1.562558 0.256363 12 6 0 -1.437736 0.801624 1.025177 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805411 -2.514201 -0.940381 15 6 0 0.478305 -1.383664 0.866436 16 6 0 -3.968968 -0.907072 0.462171 17 6 0 -3.519362 -0.243088 -1.770073 18 6 0 2.652039 -0.968862 1.055482 19 6 0 -5.304215 -1.134348 0.171268 20 6 0 -4.851057 -0.457122 -2.113404 21 6 0 -3.121526 2.659971 1.389432 22 6 0 2.404127 -1.316513 2.361228 23 6 0 -5.722505 -0.899724 -1.130310 24 6 0 3.948663 -0.565587 0.491680 25 6 0 -2.664984 3.762544 -0.327567 26 6 0 5.114082 -0.524610 1.273151 27 6 0 4.033020 -0.209933 -0.863088 28 6 0 6.325899 -0.140919 0.723253 29 6 0 5.239894 0.175396 -1.424866 30 6 0 6.396329 0.212365 -0.632984 31 6 0 7.644072 0.608580 -1.204819 32 1 0 -1.527244 -2.012063 1.021191 33 1 0 -0.379681 1.026511 1.181821 34 1 0 -1.858861 0.401623 1.947328 35 1 0 -0.152155 -2.101182 -1.710368 36 1 0 -1.796918 -2.678404 -1.369971 37 1 0 -0.404161 -3.480214 -0.623020 38 1 0 -1.071869 1.244830 -1.315725 39 1 0 -2.815577 0.094668 -2.522319 40 1 0 -5.989143 -1.481703 0.935506 41 1 0 -5.210971 -0.286995 -3.121824 42 1 0 -3.534959 2.283557 2.314776 43 1 0 3.087242 -1.361451 3.197302 44 1 0 -2.679222 4.528686 -1.090747 45 1 0 5.081680 -0.795734 2.323099 46 1 0 3.134180 -0.240071 -1.468336 47 1 0 7.219917 -0.113468 1.336943 48 1 0 5.293135 0.448529 -2.473437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076311 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811434 7 N 5.931105 4.755611 6.548629 2.772547 1.351436 8 N 7.156889 5.001771 6.401170 4.786119 2.189808 9 N 9.352730 12.862123 15.805069 9.564143 11.109700 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023839 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979987 4.401001 5.659775 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959659 3.843439 6.110976 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140702 5.872965 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641251 11.141069 5.200818 6.618293 25 C 7.073238 5.395742 6.623961 4.017294 2.090244 26 C 4.702503 8.717239 12.437770 6.551685 7.704219 27 C 4.977126 8.086876 11.095160 4.947703 6.751911 28 C 6.077595 9.996600 13.545154 7.479635 8.732957 29 C 6.294649 9.449983 12.317836 6.116690 7.901943 30 C 6.767109 10.331471 13.496064 7.297102 8.826193 31 C 8.191692 11.722931 14.757044 8.523694 10.066291 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271537 3.895850 7.443262 2.596874 2.072908 34 H 3.416545 2.313807 6.347286 3.356036 2.059651 35 H 4.384789 4.944509 6.934649 2.537646 5.198429 36 H 4.784298 3.889201 5.444197 3.110252 5.176052 37 H 3.821155 4.586124 7.065072 3.851674 5.940613 38 H 5.208554 4.606880 6.390354 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195107 2.599123 4.755732 5.454050 42 H 5.867149 3.474774 6.139183 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186281 6.699523 44 H 8.006418 6.396640 7.120226 4.610803 3.131536 45 H 4.433273 8.677879 12.667405 7.033623 7.911639 46 H 4.909590 7.482781 10.182103 4.047922 6.143954 47 H 6.775667 10.845173 14.532696 8.509022 9.614198 48 H 7.118504 9.937695 12.445361 6.287103 8.240301 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613481 10.715985 12.702508 0.000000 10 C 3.235604 2.974554 4.501468 10.398346 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609078 10.452367 1.547258 13 C 4.676024 3.424877 4.416611 11.840959 1.535096 14 C 3.026143 5.383523 7.029942 10.099637 2.553896 15 C 1.299012 4.887159 6.495312 8.873471 2.558826 16 C 5.525085 4.317706 4.702750 12.939248 2.577695 17 C 5.504636 3.703805 4.731893 12.236484 2.548745 18 C 1.377602 5.989165 7.753940 6.865817 4.444511 19 C 6.855586 5.240277 5.255442 14.236023 3.867906 20 C 6.839732 4.733347 5.278896 13.589657 3.844831 21 C 6.057661 2.198939 1.324455 12.294749 3.606646 22 C 2.315159 6.471178 7.940740 7.774675 4.816509 23 C 7.399732 5.388395 5.502328 14.508872 4.333005 24 C 2.454786 6.709719 8.604523 5.395753 5.557206 25 C 6.397747 1.323696 1.353540 11.750737 4.127449 26 C 3.746061 7.844691 9.621561 4.833155 6.830241 27 C 2.830684 6.575684 8.653481 4.833759 5.640883 28 C 4.880602 8.714401 10.557778 3.511179 7.934378 29 C 4.216332 7.586724 9.679839 3.511461 6.932311 30 C 5.073881 8.603450 10.589276 2.591980 7.984025 31 C 6.468446 9.739171 11.730261 1.163398 9.302858 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734438 4.159938 9.479681 2.160925 34 H 4.072475 3.303534 3.919849 11.136423 2.194391 35 H 2.799431 5.293152 7.178369 9.319632 2.833892 36 H 4.064516 5.510426 6.986868 11.066708 2.768306 37 H 3.257299 6.387227 7.988551 10.135162 3.502384 38 H 3.792714 1.917765 4.052259 9.743607 1.934182 39 H 5.279521 3.546136 4.960094 11.537755 2.710504 40 H 7.586385 6.078176 5.814090 15.073734 4.730559 41 H 7.581719 5.306682 5.862229 14.000035 4.714273 42 H 6.411210 3.228129 2.153158 12.900895 4.016819 43 H 3.359273 7.332967 8.684368 7.746581 5.836444 44 H 7.099093 2.103221 2.150437 11.910523 4.961049 45 H 4.111163 8.216825 9.829394 5.633541 7.108612 46 H 2.449312 5.886172 8.045910 5.652444 4.880028 47 H 5.847182 9.637793 11.398980 3.494314 8.904798 48 H 4.844581 7.763356 9.920036 3.495027 7.270860 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634219 6.128987 5.439053 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798016 5.178843 6.532323 24 C 4.942787 5.582757 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239365 6.575035 6.147306 26 C 6.174296 6.689298 8.338094 6.625602 4.732210 27 C 5.223746 5.875199 7.086106 5.359669 4.123699 28 C 7.366292 7.826466 9.445889 7.697775 5.979906 29 C 6.586619 7.140421 8.356274 6.634333 5.509397 30 C 7.548870 8.029277 9.459571 7.706732 6.310196 31 C 8.923278 9.353576 10.760036 9.011962 7.720580 32 H 1.094152 2.815113 2.634551 2.149640 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751513 39 H 3.766644 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626054 43 H 4.947997 5.465569 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036972 7.289447 6.982580 45 H 6.362572 6.836588 8.595469 6.947034 4.864009 46 H 4.570770 5.310852 6.255378 4.579387 3.716536 47 H 8.305816 8.711461 10.422777 8.680762 6.876344 48 H 7.048974 7.594050 8.615170 6.951281 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309119 6.827445 4.543667 4.997741 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275877 9.177870 25 C 4.912166 4.342336 7.250501 5.585152 5.076781 26 C 9.127199 9.158429 2.511254 10.494133 10.525080 27 C 8.140893 7.606720 2.482740 9.439724 8.975033 28 C 10.326638 10.156588 3.780624 11.685510 11.535639 29 C 9.462335 8.776039 3.762771 10.744361 10.134172 30 C 10.482933 9.991063 4.273865 11.805218 11.364134 31 C 11.829572 11.210135 5.702428 13.137334 12.573365 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631639 5.471888 5.749163 34 H 2.893255 4.122134 4.798108 4.169419 5.116661 35 H 4.551252 3.846318 4.098241 5.569474 4.994502 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579893 38 H 4.023031 2.900096 4.938679 5.077833 4.220805 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102323 4.405333 5.371425 43 H 7.581392 8.341029 2.220567 8.923284 9.593643 44 H 5.798488 4.892560 7.953092 6.368141 5.533622 45 H 9.240654 9.541352 2.745902 10.611873 10.883771 46 H 7.390972 6.660381 2.670815 8.642600 8.014190 47 H 11.251053 11.180451 4.655795 12.619623 12.559117 48 H 9.810301 8.867534 4.630082 11.036475 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822899 2.538640 9.811931 0.000000 25 C 2.090977 7.663049 5.632902 7.946333 0.000000 26 C 8.830646 3.025703 11.106258 1.403773 9.025290 27 C 8.031047 3.778098 9.783532 1.403212 7.805807 28 C 9.876367 4.409680 12.213744 2.425948 9.857852 29 C 9.165518 4.960028 11.018931 2.426825 8.749788 30 C 10.033469 5.219239 12.179910 2.803774 9.736758 31 C 11.262169 6.624176 13.451614 4.232355 10.816363 32 H 4.950277 4.211313 4.844221 5.688429 6.038186 33 H 3.198282 3.824963 6.132056 4.663221 3.871272 34 H 2.646829 4.614799 5.108141 6.064795 4.137726 35 H 6.410500 4.871158 5.727894 4.901405 6.527614 36 H 6.153629 5.781468 4.316408 6.398550 6.582246 37 H 7.009701 4.633985 5.933047 5.355809 7.593165 38 H 3.677172 5.671243 5.124638 5.634719 3.139006 39 H 4.687876 7.285998 3.372942 7.434720 4.277024 40 H 5.057939 8.515101 2.162728 9.989806 6.336207 41 H 5.779431 9.439993 2.145514 9.850579 5.539737 42 H 1.081145 6.945171 5.175641 8.212545 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471607 44 H 3.136721 8.480738 6.223406 8.507911 1.081489 45 H 8.950207 2.727995 11.343160 2.165823 9.370952 46 H 7.463976 4.044411 8.887648 2.147325 7.138109 47 H 10.707015 5.068364 13.198933 3.408810 10.747342 48 H 9.519388 5.902180 11.178824 3.409979 8.883644 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078477 7.520793 8.394485 33 H 5.709269 5.018204 6.821875 6.252906 7.061916 34 H 7.066425 6.556425 8.293553 7.862264 8.651127 35 H 6.254615 4.670160 7.192380 5.859907 7.028221 36 H 7.706286 6.351257 8.763594 7.593676 8.719461 37 H 6.540800 5.517332 7.632631 6.772134 7.738340 38 H 6.935357 5.327392 7.797737 6.402652 7.570079 39 H 8.812978 7.053304 9.703392 8.130284 9.404395 40 H 11.149513 10.261388 12.389633 11.593472 12.598807 41 H 11.224036 9.516259 12.161634 10.597832 11.881628 42 H 9.152961 8.578497 10.278500 9.768690 10.564545 43 H 2.917317 4.325189 4.254352 5.325433 5.300759 44 H 9.584331 8.219521 10.304757 9.042962 10.060109 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381607 3.252020 0.000000 34 H 10.014220 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266028 4.749276 0.000000 36 H 9.998192 2.496877 4.716630 4.527127 1.776036 37 H 9.046037 2.473906 4.854752 4.877653 1.774137 38 H 8.739837 4.034339 2.600869 3.460905 3.492480 39 H 10.554817 4.319095 4.530185 4.581186 3.546102 40 H 13.957608 4.494126 6.149624 4.650798 6.438543 41 H 13.028012 5.806056 6.602123 6.116137 5.556537 42 H 11.839081 4.914940 3.580437 2.546762 6.846246 43 H 6.635088 5.143173 4.667341 5.397666 5.926729 44 H 11.043127 6.969127 4.766307 5.189946 7.122159 45 H 4.580846 6.844873 5.869374 7.053083 6.735435 46 H 4.596605 5.573740 4.579823 6.083502 3.784483 47 H 2.676157 8.956405 7.686189 9.113842 8.220983 48 H 2.676175 8.048882 6.773169 8.408116 6.060898 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711904 2.412314 0.000000 40 H 4.931741 6.133112 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420218 7.187043 4.508470 5.357820 4.701339 43 H 6.815377 5.592308 6.667706 8.347311 9.354728 44 H 7.266263 8.338894 3.663046 4.661384 7.154443 45 H 8.031085 6.780893 7.434454 9.307930 11.178510 46 H 5.501897 4.871647 4.463079 6.051656 9.516046 47 H 9.757541 8.561717 8.811092 10.753993 13.285800 48 H 7.827145 7.163676 6.518257 8.116576 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610419 0.000000 44 H 5.807393 4.167790 9.291565 0.000000 45 H 11.655242 9.150332 2.249900 10.011763 0.000000 46 H 8.507513 8.072054 4.798736 7.528563 4.298429 47 H 13.207486 11.062064 4.700787 11.199832 2.451540 48 H 10.549770 10.209288 6.348170 9.061898 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367368358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3557. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3447 3143. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000003167 -0.000001985 2 9 0.000000328 -0.000002335 -0.000000721 3 9 -0.000000128 0.000001413 -0.000000204 4 8 -0.000000225 0.000001440 0.000000604 5 7 -0.000000051 -0.000001110 0.000003003 6 7 0.000000163 -0.000000226 -0.000001446 7 7 -0.000000086 0.000000438 0.000003679 8 7 -0.000000045 -0.000001209 0.000005284 9 7 -0.000000278 0.000002445 -0.000000041 10 6 0.000000032 0.000000124 0.000000014 11 6 0.000000103 -0.000000436 -0.000001690 12 6 0.000000130 -0.000001413 0.000001308 13 6 -0.000000012 0.000000391 0.000000139 14 6 -0.000000023 0.000001118 -0.000002844 15 6 0.000000158 -0.000001016 -0.000001704 16 6 0.000000085 -0.000000780 -0.000000477 17 6 -0.000000320 0.000001996 0.000000254 18 6 0.000000217 -0.000001213 -0.000001432 19 6 0.000000057 -0.000000492 -0.000000517 20 6 -0.000000255 0.000002352 0.000000284 21 6 -0.000000016 -0.000001704 0.000003852 22 6 0.000000366 -0.000002784 -0.000001913 23 6 -0.000000165 0.000001063 -0.000000090 24 6 0.000000071 -0.000000434 -0.000001194 25 6 -0.000000294 0.000000251 0.000005209 26 6 0.000000145 -0.000001362 -0.000001276 27 6 -0.000000150 0.000001198 -0.000000641 28 6 0.000000155 -0.000000615 -0.000000922 29 6 -0.000000316 0.000001985 -0.000000556 30 6 -0.000000148 0.000001032 -0.000000532 31 6 -0.000000092 0.000001876 -0.000000342 32 1 0.000000227 -0.000001355 -0.000002125 33 1 0.000000151 -0.000001493 0.000001443 34 1 0.000000263 -0.000002515 0.000000898 35 1 -0.000000152 0.000002073 -0.000002455 36 1 -0.000000081 0.000001577 -0.000002911 37 1 0.000000077 0.000000722 -0.000004101 38 1 -0.000000252 0.000001557 0.000001825 39 1 -0.000000382 0.000002953 0.000000660 40 1 0.000000220 -0.000001466 -0.000000815 41 1 -0.000000451 0.000003567 0.000000550 42 1 0.000000259 -0.000003069 0.000003416 43 1 0.000000526 -0.000003804 -0.000002043 44 1 -0.000000367 0.000001171 0.000006099 45 1 0.000000370 -0.000002633 -0.000001649 46 1 -0.000000194 0.000001935 -0.000000661 47 1 0.000000220 -0.000001314 -0.000001113 48 1 -0.000000376 0.000003268 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001648 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 0.000000030 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 71 DE= 4.55D-11 DEPred=-2.27D-12 R=-2.00D+01 Trust test=-2.00D+01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00226 0.00311 0.00326 0.00464 Eigenvalues --- 0.00537 0.00991 0.01228 0.01414 0.01510 Eigenvalues --- 0.01794 0.01815 0.01910 0.02063 0.02064 Eigenvalues --- 0.02127 0.02132 0.02160 0.02165 0.02175 Eigenvalues --- 0.02186 0.02188 0.02204 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02507 0.02692 0.02975 0.03859 0.04270 Eigenvalues --- 0.04771 0.04957 0.05212 0.05573 0.05599 Eigenvalues --- 0.05683 0.05902 0.06188 0.06269 0.06828 Eigenvalues --- 0.07489 0.07976 0.08848 0.09343 0.12384 Eigenvalues --- 0.13652 0.14698 0.15398 0.15956 0.15999 Eigenvalues --- 0.16005 0.16009 0.16017 0.16032 0.16048 Eigenvalues --- 0.16067 0.16111 0.16300 0.16587 0.17405 Eigenvalues --- 0.18198 0.18706 0.19841 0.20719 0.22006 Eigenvalues --- 0.22487 0.22845 0.23090 0.23635 0.23941 Eigenvalues --- 0.24245 0.24384 0.24743 0.24965 0.25009 Eigenvalues --- 0.25244 0.25698 0.25888 0.26387 0.27049 Eigenvalues --- 0.28194 0.29344 0.29547 0.30902 0.31637 Eigenvalues --- 0.32525 0.33227 0.33299 0.34335 0.34446 Eigenvalues --- 0.34523 0.34538 0.34731 0.34857 0.35205 Eigenvalues --- 0.35407 0.35438 0.35472 0.35493 0.35534 Eigenvalues --- 0.35597 0.35664 0.35929 0.36062 0.36243 Eigenvalues --- 0.38260 0.41299 0.41478 0.42035 0.42581 Eigenvalues --- 0.42874 0.43357 0.43921 0.45643 0.45873 Eigenvalues --- 0.46726 0.46887 0.47268 0.47556 0.47790 Eigenvalues --- 0.47988 0.48484 0.49941 0.52076 0.52245 Eigenvalues --- 0.53179 0.55276 0.55493 0.57644 0.61439 Eigenvalues --- 0.62097 0.65599 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.41157139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37378 0.62622 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 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 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.023461D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715038 2.562908 2 9 0 -3.569146 -1.141891 1.732314 3 9 0 -7.010467 -1.112031 -1.437626 4 8 0 -0.873476 0.289529 -1.258820 5 7 0 -2.130161 2.040755 0.730040 6 7 0 1.550132 -1.017926 0.230148 7 7 0 -1.822769 2.742866 -0.383033 8 7 0 -3.484070 3.761741 0.750028 9 7 0 8.660239 0.931249 -1.670431 10 6 0 -1.561191 -0.210094 -0.138942 11 6 0 -0.886811 -1.562552 0.256365 12 6 0 -1.437744 0.801626 1.025184 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805407 -2.514194 -0.940380 15 6 0 0.478307 -1.383655 0.866438 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519359 -0.243083 -1.770074 18 6 0 2.652041 -0.968854 1.055482 19 6 0 -5.304213 -1.134357 0.171259 20 6 0 -4.851052 -0.457120 -2.113409 21 6 0 -3.121543 2.659966 1.389437 22 6 0 2.404128 -1.316496 2.361230 23 6 0 -5.722502 -0.899730 -1.130320 24 6 0 3.948666 -0.565585 0.491678 25 6 0 -2.664994 3.762548 -0.327555 26 6 0 5.114084 -0.524604 1.273149 27 6 0 4.033025 -0.209943 -0.863094 28 6 0 6.325903 -0.140921 0.723250 29 6 0 5.239900 0.175378 -1.424873 30 6 0 6.396335 0.212351 -0.632991 31 6 0 7.644080 0.608558 -1.204828 32 1 0 -1.527240 -2.012059 1.021193 33 1 0 -0.379690 1.026516 1.181833 34 1 0 -1.858871 0.401621 1.947333 35 1 0 -0.152153 -2.101172 -1.710367 36 1 0 -1.796914 -2.678400 -1.369969 37 1 0 -0.404154 -3.480205 -0.623020 38 1 0 -1.071869 1.244840 -1.315714 39 1 0 -2.815573 0.094678 -2.522317 40 1 0 -5.989142 -1.481718 0.935494 41 1 0 -5.210964 -0.286991 -3.121829 42 1 0 -3.534981 2.283545 2.314776 43 1 0 3.087243 -1.361429 3.197304 44 1 0 -2.679230 4.528692 -1.090732 45 1 0 5.081681 -0.795719 2.323100 46 1 0 3.134186 -0.240085 -1.468342 47 1 0 7.219921 -0.113466 1.336940 48 1 0 5.293143 0.448501 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076302 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130550 4.811443 7 N 5.931094 4.755614 6.548634 2.772548 1.351436 8 N 7.156881 5.001773 6.401169 4.786118 2.189809 9 N 9.352730 12.862132 15.805070 9.564150 11.109726 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082249 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260289 9.979988 4.400999 5.659781 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959652 3.843440 6.110972 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140697 5.872963 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641257 11.141069 5.200819 6.618305 25 C 7.073227 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717246 12.437770 6.551684 7.704228 27 C 4.977127 8.086883 11.095160 4.947709 6.751932 28 C 6.077595 9.996607 13.545155 7.479636 8.732971 29 C 6.294649 9.449991 12.317836 6.116697 7.901967 30 C 6.767109 10.331479 13.496065 7.297107 8.826214 31 C 8.191692 11.722940 14.757045 8.523699 10.066314 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596875 2.072908 34 H 3.416540 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944504 6.934643 2.537647 5.198429 36 H 4.784301 3.889194 5.444192 3.110256 5.176052 37 H 3.821162 4.586119 7.065070 3.851675 5.940613 38 H 5.208544 4.606881 6.390356 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755732 5.454048 42 H 5.867145 3.474772 6.139174 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186275 6.699519 44 H 8.006406 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677884 12.667405 7.033619 7.911643 46 H 4.909590 7.482788 10.182103 4.047931 6.143978 47 H 6.775666 10.845181 14.532697 8.509022 9.614210 48 H 7.118505 9.937703 12.445361 6.287113 8.240331 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716007 12.702541 0.000000 10 C 3.235607 2.974555 4.501467 10.398354 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587513 2.428937 3.609078 10.452387 1.547258 13 C 4.676025 3.424880 4.416609 11.840964 1.535096 14 C 3.026139 5.383525 7.029941 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317711 4.702750 12.939254 2.577695 17 C 5.504636 3.703808 4.731890 12.236486 2.548745 18 C 1.377602 5.989167 7.753947 6.865817 4.444513 19 C 6.855587 5.240282 5.255442 14.236028 3.867907 20 C 6.839731 4.733351 5.278892 13.589658 3.844831 21 C 6.057671 2.198939 1.324455 12.294781 3.606644 22 C 2.315159 6.471171 7.940739 7.774675 4.816507 23 C 7.399733 5.388400 5.502327 14.508874 4.333005 24 C 2.454786 6.709727 8.604537 5.395753 5.557210 25 C 6.397753 1.323696 1.353540 11.750765 4.127450 26 C 3.746061 7.844695 9.621573 4.833155 6.830243 27 C 2.830684 6.575703 8.653505 4.833759 5.640891 28 C 4.880602 8.714410 10.557796 3.511179 7.934382 29 C 4.216333 7.586747 9.679868 3.511461 6.932319 30 C 5.073881 8.603468 10.589302 2.591980 7.984032 31 C 6.468447 9.739191 11.730292 1.163398 9.302866 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968107 2.734436 4.159939 9.479705 2.160925 34 H 4.072486 3.303534 3.919849 11.136445 2.194391 35 H 2.799428 5.293154 7.178368 9.319625 2.833891 36 H 4.064513 5.510430 6.986866 11.066702 2.768307 37 H 3.257292 6.387228 7.988550 10.135148 3.502384 38 H 3.792715 1.917766 4.052258 9.743618 1.934183 39 H 5.279520 3.546138 4.960089 11.537756 2.710504 40 H 7.586387 6.078182 5.814091 15.073740 4.730559 41 H 7.581718 5.306685 5.862224 14.000034 4.714273 42 H 6.411221 3.228129 2.153158 12.900929 4.016817 43 H 3.359273 7.332958 8.684364 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910550 4.961050 45 H 4.111162 8.216822 9.829399 5.633541 7.108611 46 H 2.449312 5.886196 8.045937 5.652444 4.880038 47 H 5.847182 9.637800 11.398996 3.494314 8.904802 48 H 4.844581 7.763385 9.920072 3.495027 7.270871 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634216 6.128985 5.439055 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582768 7.054378 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689307 8.338096 6.625599 4.732210 27 C 5.223746 5.875217 7.086110 5.359662 4.123700 28 C 7.366292 7.826479 9.445892 7.697771 5.979906 29 C 6.586619 7.140441 8.356279 6.634326 5.509398 30 C 7.548870 8.029295 9.459575 7.706726 6.310196 31 C 8.923278 9.353595 10.760041 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147964 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943452 6.408191 5.626057 43 H 4.947997 5.465566 7.199423 5.796725 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836592 8.595469 6.947033 4.864009 46 H 4.570771 5.310873 6.255383 4.579379 3.716536 47 H 8.305816 8.711471 10.422780 8.680759 6.876344 48 H 7.048974 7.594074 8.615177 6.951272 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543665 4.997735 22 C 6.662614 7.301204 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809669 1.470285 9.275880 9.177869 25 C 4.912170 4.342336 7.250505 5.585156 5.076783 26 C 9.127203 9.158428 2.511253 10.494136 10.525079 27 C 8.140897 7.606722 2.482740 9.439727 8.975033 28 C 10.326643 10.156589 3.780623 11.685513 11.535638 29 C 9.462341 8.776041 3.762771 10.744365 10.134173 30 C 10.482939 9.991064 4.273865 11.805222 11.364134 31 C 11.829578 11.210136 5.702428 13.137338 12.573365 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994497 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803134 7.102335 4.405327 5.371416 43 H 7.581394 8.341027 2.220567 8.923287 9.593643 44 H 5.798493 4.892563 7.953094 6.368146 5.533626 45 H 9.240656 9.541350 2.745902 10.611875 10.883770 46 H 7.390977 6.660384 2.670816 8.642604 8.014190 47 H 11.251057 11.180450 4.655795 12.619626 12.559116 48 H 9.810308 8.867537 4.630082 11.036479 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822915 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632905 7.946343 0.000000 26 C 8.830660 3.025703 11.106258 1.403773 9.025297 27 C 8.031071 3.778098 9.783533 1.403212 7.805827 28 C 9.876386 4.409680 12.213745 2.425948 9.857864 29 C 9.165546 4.960027 11.018932 2.426825 8.749814 30 C 10.033495 5.219238 12.179912 2.803774 9.736779 31 C 11.262198 6.624175 13.451616 4.232355 10.816388 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663235 3.871271 34 H 2.646830 4.614802 5.108140 6.064809 4.137726 35 H 6.410499 4.871159 5.727888 4.901402 6.527614 36 H 6.153625 5.781469 4.316403 6.398547 6.582248 37 H 7.009699 4.633987 5.933045 5.355801 7.593166 38 H 3.677171 5.671235 5.124640 5.634720 3.139006 39 H 4.687871 7.285994 3.372942 7.434718 4.277022 40 H 5.057938 8.515104 2.162728 9.989810 6.336212 41 H 5.779426 9.439992 2.145514 9.850577 5.539738 42 H 1.081145 6.945176 5.175632 8.212564 3.150593 43 H 7.615052 1.080595 9.826143 2.948870 8.471599 44 H 3.136721 8.480730 6.223411 8.507919 1.081489 45 H 8.950215 2.727994 11.343160 2.165823 9.370952 46 H 7.464003 4.044412 8.887649 2.147325 7.138134 47 H 10.707032 5.068364 13.198935 3.408810 10.747352 48 H 9.519421 5.902180 11.178826 3.409979 8.883676 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394485 33 H 5.709279 5.018227 6.821890 6.252931 7.061937 34 H 7.066437 6.556443 8.293567 7.862284 8.651145 35 H 6.254613 4.670153 7.192377 5.859899 7.028216 36 H 7.706284 6.351251 8.763591 7.593670 8.719455 37 H 6.540794 5.517319 7.632623 6.772120 7.738328 38 H 6.935356 5.327401 7.797739 6.402663 7.570087 39 H 8.812976 7.053305 9.703391 8.130286 9.404395 40 H 11.149516 10.261392 12.389638 11.593476 12.598812 41 H 11.224033 9.516258 12.161631 10.597831 11.881627 42 H 9.152979 8.578523 10.278523 9.768719 10.564573 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584335 8.219541 10.304768 9.042987 10.060129 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381630 3.252017 0.000000 34 H 10.014240 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527124 1.776036 37 H 9.046024 2.473907 4.854753 4.877652 1.774137 38 H 8.739846 4.034339 2.600868 3.460905 3.492481 39 H 10.554818 4.319098 4.530184 4.581185 3.546100 40 H 13.957613 4.494126 6.149624 4.650798 6.438537 41 H 13.028010 5.806059 6.602122 6.116136 5.556532 42 H 11.839113 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667336 5.397668 5.926731 44 H 11.043151 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869378 7.053090 6.735434 46 H 4.596605 5.573740 4.579850 6.083522 3.784474 47 H 2.676157 8.956404 7.686202 9.113855 8.220981 48 H 2.676175 8.048882 6.773198 8.408139 6.060889 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412316 0.000000 40 H 4.931732 6.133108 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357812 4.701333 43 H 6.815378 5.592311 6.667697 8.347308 9.354732 44 H 7.266267 8.338895 3.663047 4.661385 7.154450 45 H 8.031084 6.780890 7.434448 9.307926 11.178513 46 H 5.501891 4.871632 4.463093 6.051658 9.516049 47 H 9.757538 8.561711 8.811092 10.753991 13.285805 48 H 7.827138 7.163659 6.518273 8.116579 11.943056 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485519 7.610423 0.000000 44 H 5.807396 4.167790 9.291554 0.000000 45 H 11.655239 9.150344 2.249899 10.011759 0.000000 46 H 8.507512 8.072080 4.798736 7.528588 4.298429 47 H 13.207484 11.062085 4.700786 11.199840 2.451540 48 H 10.549769 10.209321 6.348170 9.061931 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364233284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3067 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003149 -0.000002123 2 9 0.000000309 -0.000002327 -0.000000761 3 9 -0.000000171 0.000001408 -0.000000203 4 8 -0.000000211 0.000001489 0.000000610 5 7 0.000000054 -0.000001008 0.000002877 6 7 0.000000035 -0.000000232 -0.000001352 7 7 -0.000000255 0.000000357 0.000003807 8 7 -0.000000091 -0.000001067 0.000005264 9 7 -0.000000302 0.000002454 -0.000000031 10 6 -0.000000014 0.000000067 0.000000106 11 6 0.000000134 -0.000000385 -0.000001661 12 6 0.000000108 -0.000001349 0.000001332 13 6 -0.000000050 0.000000412 -0.000000009 14 6 -0.000000019 0.000001096 -0.000002859 15 6 0.000000196 -0.000001063 -0.000001672 16 6 0.000000131 -0.000000786 -0.000000395 17 6 -0.000000257 0.000001982 0.000000347 18 6 0.000000227 -0.000001191 -0.000001487 19 6 0.000000069 -0.000000491 -0.000000482 20 6 -0.000000288 0.000002343 0.000000280 21 6 0.000000086 -0.000001920 0.000003891 22 6 0.000000412 -0.000002821 -0.000001863 23 6 -0.000000127 0.000001095 -0.000000150 24 6 0.000000103 -0.000000445 -0.000001163 25 6 -0.000000174 0.000000200 0.000005118 26 6 0.000000214 -0.000001344 -0.000001303 27 6 -0.000000117 0.000001233 -0.000000751 28 6 0.000000108 -0.000000611 -0.000001003 29 6 -0.000000223 0.000001985 -0.000000455 30 6 -0.000000106 0.000001067 -0.000000576 31 6 -0.000000208 0.000001824 -0.000000282 32 1 0.000000252 -0.000001355 -0.000002136 33 1 0.000000116 -0.000001498 0.000001435 34 1 0.000000273 -0.000002508 0.000000885 35 1 -0.000000158 0.000002070 -0.000002449 36 1 -0.000000077 0.000001575 -0.000002913 37 1 0.000000072 0.000000724 -0.000004110 38 1 -0.000000254 0.000001543 0.000001800 39 1 -0.000000385 0.000002939 0.000000656 40 1 0.000000207 -0.000001464 -0.000000806 41 1 -0.000000454 0.000003565 0.000000544 42 1 0.000000230 -0.000003046 0.000003474 43 1 0.000000551 -0.000003816 -0.000002010 44 1 -0.000000392 0.000001198 0.000006088 45 1 0.000000391 -0.000002641 -0.000001626 46 1 -0.000000211 0.000001935 -0.000000652 47 1 0.000000205 -0.000001322 -0.000001105 48 1 -0.000000394 0.000003279 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 72 DE= -5.18D-11 DEPred=-4.02D-12 R= 1.29D+01 Trust test= 1.29D+01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00219 0.00313 0.00347 0.00470 Eigenvalues --- 0.00537 0.00986 0.01211 0.01417 0.01510 Eigenvalues --- 0.01793 0.01821 0.01906 0.02062 0.02063 Eigenvalues --- 0.02127 0.02132 0.02158 0.02164 0.02175 Eigenvalues --- 0.02188 0.02188 0.02204 0.02213 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02458 Eigenvalues --- 0.02506 0.02693 0.02978 0.03854 0.04206 Eigenvalues --- 0.04772 0.04953 0.05218 0.05572 0.05600 Eigenvalues --- 0.05684 0.05915 0.06195 0.06252 0.06823 Eigenvalues --- 0.07526 0.08021 0.08847 0.09342 0.12388 Eigenvalues --- 0.13876 0.14586 0.15242 0.15945 0.16000 Eigenvalues --- 0.16006 0.16008 0.16014 0.16033 0.16049 Eigenvalues --- 0.16074 0.16111 0.16300 0.16562 0.17410 Eigenvalues --- 0.18209 0.18647 0.19615 0.20793 0.22015 Eigenvalues --- 0.22492 0.22798 0.23131 0.23686 0.23961 Eigenvalues --- 0.24232 0.24390 0.24740 0.24968 0.25011 Eigenvalues --- 0.25240 0.25722 0.25885 0.26400 0.26995 Eigenvalues --- 0.28199 0.29354 0.29609 0.30742 0.31814 Eigenvalues --- 0.32369 0.33272 0.33398 0.34347 0.34449 Eigenvalues --- 0.34531 0.34541 0.34731 0.34872 0.35200 Eigenvalues --- 0.35407 0.35446 0.35470 0.35491 0.35537 Eigenvalues --- 0.35598 0.35658 0.35930 0.36036 0.36263 Eigenvalues --- 0.38280 0.41281 0.41542 0.41977 0.42477 Eigenvalues --- 0.42877 0.43350 0.43885 0.45606 0.46107 Eigenvalues --- 0.46788 0.46928 0.47245 0.47573 0.47781 Eigenvalues --- 0.47987 0.48477 0.49908 0.52140 0.52195 Eigenvalues --- 0.53179 0.55306 0.55729 0.57866 0.61430 Eigenvalues --- 0.62055 0.65748 1.26404 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.66281469D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73247 0.26753 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 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.595340D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562905 2 9 0 -3.569145 -1.141887 1.732316 3 9 0 -7.010470 -1.112026 -1.437620 4 8 0 -0.873477 0.289524 -1.258823 5 7 0 -2.130156 2.040755 0.730036 6 7 0 1.550131 -1.017928 0.230148 7 7 0 -1.822766 2.742863 -0.383039 8 7 0 -3.484061 3.761744 0.750025 9 7 0 8.660235 0.931263 -1.670425 10 6 0 -1.561191 -0.210097 -0.138944 11 6 0 -0.886812 -1.562555 0.256364 12 6 0 -1.437740 0.801624 1.025181 13 6 0 -3.038173 -0.457748 -0.476159 14 6 0 -0.805409 -2.514198 -0.940381 15 6 0 0.478306 -1.383660 0.866437 16 6 0 -3.968969 -0.907075 0.462168 17 6 0 -3.519361 -0.243086 -1.770074 18 6 0 2.652040 -0.968858 1.055482 19 6 0 -5.304214 -1.134353 0.171263 20 6 0 -4.851054 -0.457121 -2.113407 21 6 0 -3.121534 2.659968 1.389435 22 6 0 2.404127 -1.316504 2.361229 23 6 0 -5.722503 -0.899727 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664989 3.762546 -0.327560 26 6 0 5.114083 -0.524605 1.273150 27 6 0 4.033023 -0.209940 -0.863092 28 6 0 6.325901 -0.140918 0.723252 29 6 0 5.239898 0.175385 -1.424870 30 6 0 6.396332 0.212358 -0.632988 31 6 0 7.644076 0.608569 -1.204824 32 1 0 -1.527242 -2.012061 1.021192 33 1 0 -0.379686 1.026513 1.181827 34 1 0 -1.858867 0.401622 1.947330 35 1 0 -0.152154 -2.101177 -1.710368 36 1 0 -1.796916 -2.678402 -1.369970 37 1 0 -0.404157 -3.480209 -0.623021 38 1 0 -1.071869 1.244836 -1.315719 39 1 0 -2.815575 0.094674 -2.522318 40 1 0 -5.989143 -1.481711 0.935500 41 1 0 -5.210968 -0.286993 -3.121827 42 1 0 -3.534970 2.283551 2.314776 43 1 0 3.087242 -1.361439 3.197303 44 1 0 -2.679225 4.528690 -1.090738 45 1 0 5.081679 -0.795722 2.323100 46 1 0 3.134184 -0.240082 -1.468340 47 1 0 7.219918 -0.113464 1.336943 48 1 0 5.293140 0.448511 -2.473443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076306 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811438 7 N 5.931099 4.755613 6.548632 2.772548 1.351436 8 N 7.156884 5.001773 6.401170 4.786119 2.189809 9 N 9.352730 12.862128 15.805070 9.564147 11.109713 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082252 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618299 25 C 7.073232 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717242 12.437770 6.551684 7.704222 27 C 4.977127 8.086880 11.095160 4.947707 6.751922 28 C 6.077595 9.996604 13.545154 7.479635 8.732963 29 C 6.294649 9.449988 12.317836 6.116694 7.901956 30 C 6.767109 10.331475 13.496065 7.297105 8.826203 31 C 8.191692 11.722935 14.757044 8.523697 10.066303 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944507 6.934646 2.537646 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821159 4.586122 7.065071 3.851674 5.940613 38 H 5.208549 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195107 2.599123 4.755731 5.454049 42 H 5.867147 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006412 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677881 12.667405 7.033621 7.911639 46 H 4.909590 7.482785 10.182104 4.047928 6.143969 47 H 6.775666 10.845177 14.532697 8.509021 9.614202 48 H 7.118505 9.937700 12.445362 6.287109 8.240318 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.715996 12.702525 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609078 10.452378 1.547258 13 C 4.676024 3.424879 4.416611 11.840962 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317709 4.702751 12.939252 2.577695 17 C 5.504636 3.703807 4.731892 12.236486 2.548745 18 C 1.377602 5.989166 7.753943 6.865817 4.444512 19 C 6.855587 5.240280 5.255443 14.236026 3.867907 20 C 6.839732 4.733350 5.278895 13.589657 3.844831 21 C 6.057666 2.198939 1.324455 12.294765 3.606645 22 C 2.315159 6.471174 7.940739 7.774675 4.816508 23 C 7.399733 5.388399 5.502328 14.508874 4.333005 24 C 2.454786 6.709722 8.604530 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750751 4.127450 26 C 3.746061 7.844691 9.621566 4.833155 6.830242 27 C 2.830684 6.575695 8.653495 4.833759 5.640888 28 C 4.880602 8.714405 10.557786 3.511179 7.934380 29 C 4.216332 7.586737 9.679855 3.511461 6.932316 30 C 5.073881 8.603459 10.589289 2.591980 7.984029 31 C 6.468447 9.739181 11.730276 1.163398 9.302862 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479693 2.160925 34 H 4.072481 3.303534 3.919849 11.136435 2.194391 35 H 2.799429 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986867 11.066705 2.768307 37 H 3.257295 6.387227 7.988551 10.135154 3.502384 38 H 3.792714 1.917766 4.052258 9.743613 1.934183 39 H 5.279520 3.546137 4.960091 11.537756 2.710504 40 H 7.586386 6.078180 5.814091 15.073737 4.730559 41 H 7.581718 5.306684 5.862227 14.000035 4.714273 42 H 6.411216 3.228129 2.153158 12.900913 4.016818 43 H 3.359273 7.332962 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910536 4.961049 45 H 4.111163 8.216821 9.829393 5.633541 7.108611 46 H 2.449312 5.886187 8.045926 5.652444 4.880034 47 H 5.847182 9.637794 11.398986 3.494314 8.904800 48 H 4.844581 7.763373 9.920056 3.495027 7.270867 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582763 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689301 8.338095 6.625601 4.732210 27 C 5.223746 5.875209 7.086109 5.359665 4.123700 28 C 7.366292 7.826472 9.445890 7.697773 5.979906 29 C 6.586619 7.140432 8.356277 6.634329 5.509398 30 C 7.548870 8.029286 9.459573 7.706729 6.310196 31 C 8.923278 9.353586 10.760039 9.011959 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362571 6.836588 8.595469 6.947034 4.864009 46 H 4.570771 5.310865 6.255381 4.579382 3.716536 47 H 8.305816 8.711465 10.422778 8.680761 6.876344 48 H 7.048974 7.594064 8.615174 6.951275 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997738 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912169 4.342336 7.250502 5.585155 5.076783 26 C 9.127201 9.158428 2.511253 10.494134 10.525079 27 C 8.140896 7.606721 2.482740 9.439726 8.975033 28 C 10.326640 10.156588 3.780624 11.685511 11.535638 29 C 9.462339 8.776041 3.762771 10.744363 10.134173 30 C 10.482936 9.991064 4.273865 11.805220 11.364134 31 C 11.829575 11.210136 5.702428 13.137336 12.573365 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846317 4.098241 5.569471 4.994500 36 H 3.348454 3.009595 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798491 4.892562 7.953092 6.368145 5.533625 45 H 9.240655 9.541351 2.745902 10.611873 10.883770 46 H 7.390976 6.660384 2.670816 8.642603 8.014191 47 H 11.251055 11.180450 4.655795 12.619624 12.559116 48 H 9.810305 8.867537 4.630082 11.036478 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822907 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632904 7.946338 0.000000 26 C 8.830652 3.025703 11.106258 1.403773 9.025292 27 C 8.031061 3.778098 9.783533 1.403212 7.805818 28 C 9.876375 4.409680 12.213744 2.425948 9.857856 29 C 9.165534 4.960027 11.018932 2.426825 8.749802 30 C 10.033482 5.219238 12.179911 2.803774 9.736768 31 C 11.262184 6.624175 13.451615 4.232355 10.816376 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663228 3.871271 34 H 2.646829 4.614800 5.108141 6.064802 4.137726 35 H 6.410500 4.871158 5.727891 4.901403 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355804 7.593166 38 H 3.677171 5.671239 5.124639 5.634719 3.139006 39 H 4.687874 7.285996 3.372942 7.434719 4.277023 40 H 5.057939 8.515102 2.162728 9.989808 6.336210 41 H 5.779429 9.439992 2.145514 9.850578 5.539738 42 H 1.081145 6.945173 5.175637 8.212554 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223409 8.507914 1.081489 45 H 8.950209 2.727995 11.343159 2.165823 9.370949 46 H 7.463992 4.044412 8.887649 2.147325 7.138124 47 H 10.707022 5.068364 13.198934 3.408810 10.747344 48 H 9.519407 5.902180 11.178826 3.409979 8.883662 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709273 5.018217 6.821882 6.252920 7.061927 34 H 7.066430 6.556435 8.293560 7.862275 8.651137 35 H 6.254615 4.670156 7.192379 5.859903 7.028218 36 H 7.706285 6.351253 8.763593 7.593672 8.719458 37 H 6.540798 5.517324 7.632627 6.772126 7.738334 38 H 6.935356 5.327397 7.797737 6.402658 7.570083 39 H 8.812976 7.053305 9.703391 8.130285 9.404395 40 H 11.149514 10.261390 12.389636 11.593475 12.598810 41 H 11.224034 9.516259 12.161632 10.597832 11.881628 42 H 9.152969 8.578511 10.278510 9.768706 10.564559 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584331 8.219532 10.304760 9.042975 10.060119 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381619 3.252018 0.000000 34 H 10.014231 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046030 2.473907 4.854753 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492481 39 H 10.554818 4.319097 4.530185 4.581186 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028011 5.806057 6.602122 6.116136 5.556535 42 H 11.839097 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397667 5.926730 44 H 11.043138 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869374 7.053086 6.735435 46 H 4.596605 5.573740 4.579840 6.083514 3.784477 47 H 2.676157 8.956405 7.686195 9.113848 8.220982 48 H 2.676175 8.048882 6.773185 8.408129 6.060892 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357816 4.701336 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266265 8.338894 3.663046 4.661385 7.154447 45 H 8.031085 6.780893 7.434449 9.307927 11.178511 46 H 5.501893 4.871637 4.463088 6.051658 9.516048 47 H 9.757540 8.561715 8.811091 10.753992 13.285802 48 H 7.827141 7.163666 6.518266 8.116579 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807395 4.167790 9.291559 0.000000 45 H 11.655240 9.150336 2.249899 10.011758 0.000000 46 H 8.507513 8.072070 4.798736 7.528578 4.298429 47 H 13.207485 11.062073 4.700786 11.199833 2.451540 48 H 10.549770 10.209307 6.348170 9.061917 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365485917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2271 2151. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2624. Iteration 1 A^-1*A deviation from orthogonality is 4.36D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000418 -0.000003139 -0.000002147 2 9 0.000000303 -0.000002328 -0.000000790 3 9 -0.000000192 0.000001398 -0.000000211 4 8 -0.000000237 0.000001516 0.000000626 5 7 0.000000115 -0.000000925 0.000002698 6 7 -0.000000046 -0.000000283 -0.000001309 7 7 -0.000000330 0.000000338 0.000003991 8 7 -0.000000227 -0.000000929 0.000005254 9 7 -0.000000334 0.000002430 -0.000000018 10 6 -0.000000020 0.000000083 0.000000100 11 6 0.000000183 -0.000000386 -0.000001608 12 6 0.000000089 -0.000001298 0.000001338 13 6 -0.000000071 0.000000409 -0.000000028 14 6 -0.000000019 0.000001099 -0.000002850 15 6 0.000000218 -0.000001055 -0.000001723 16 6 0.000000200 -0.000000773 -0.000000383 17 6 -0.000000245 0.000001983 0.000000380 18 6 0.000000265 -0.000001164 -0.000001551 19 6 0.000000055 -0.000000508 -0.000000467 20 6 -0.000000266 0.000002353 0.000000271 21 6 0.000000174 -0.000002078 0.000003919 22 6 0.000000431 -0.000002813 -0.000001835 23 6 -0.000000123 0.000001099 -0.000000167 24 6 0.000000109 -0.000000437 -0.000001159 25 6 -0.000000033 0.000000104 0.000005044 26 6 0.000000189 -0.000001344 -0.000001308 27 6 -0.000000138 0.000001218 -0.000000705 28 6 0.000000102 -0.000000629 -0.000000936 29 6 -0.000000281 0.000001980 -0.000000503 30 6 -0.000000173 0.000001034 -0.000000538 31 6 -0.000000044 0.000001887 -0.000000358 32 1 0.000000251 -0.000001350 -0.000002152 33 1 0.000000091 -0.000001509 0.000001438 34 1 0.000000278 -0.000002514 0.000000882 35 1 -0.000000162 0.000002066 -0.000002449 36 1 -0.000000076 0.000001571 -0.000002916 37 1 0.000000072 0.000000723 -0.000004115 38 1 -0.000000240 0.000001516 0.000001800 39 1 -0.000000398 0.000002943 0.000000662 40 1 0.000000202 -0.000001472 -0.000000804 41 1 -0.000000458 0.000003565 0.000000549 42 1 0.000000194 -0.000003050 0.000003501 43 1 0.000000573 -0.000003809 -0.000001992 44 1 -0.000000407 0.000001222 0.000006095 45 1 0.000000378 -0.000002638 -0.000001627 46 1 -0.000000207 0.000001936 -0.000000657 47 1 0.000000219 -0.000001317 -0.000001111 48 1 -0.000000380 0.000003276 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000030 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 73 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00230 0.00304 0.00328 0.00463 Eigenvalues --- 0.00535 0.00991 0.01230 0.01417 0.01511 Eigenvalues --- 0.01795 0.01820 0.01911 0.02063 0.02064 Eigenvalues --- 0.02127 0.02133 0.02161 0.02165 0.02175 Eigenvalues --- 0.02187 0.02188 0.02204 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02507 0.02697 0.02977 0.03856 0.04244 Eigenvalues --- 0.04768 0.04953 0.05222 0.05575 0.05599 Eigenvalues --- 0.05683 0.05908 0.06209 0.06265 0.06826 Eigenvalues --- 0.07533 0.07981 0.08842 0.09346 0.12387 Eigenvalues --- 0.13782 0.14660 0.15364 0.15951 0.15999 Eigenvalues --- 0.16004 0.16008 0.16014 0.16031 0.16052 Eigenvalues --- 0.16096 0.16111 0.16307 0.16577 0.17409 Eigenvalues --- 0.18224 0.18661 0.19787 0.20698 0.22019 Eigenvalues --- 0.22487 0.22829 0.23072 0.23642 0.23970 Eigenvalues --- 0.24247 0.24388 0.24744 0.24966 0.25008 Eigenvalues --- 0.25243 0.25734 0.25884 0.26386 0.26985 Eigenvalues --- 0.28204 0.29351 0.29597 0.30824 0.31830 Eigenvalues --- 0.32482 0.33147 0.33344 0.34359 0.34448 Eigenvalues --- 0.34539 0.34553 0.34733 0.34874 0.35205 Eigenvalues --- 0.35408 0.35439 0.35473 0.35493 0.35533 Eigenvalues --- 0.35594 0.35663 0.35940 0.36035 0.36322 Eigenvalues --- 0.38263 0.41309 0.41594 0.42011 0.42531 Eigenvalues --- 0.42907 0.43340 0.43906 0.45636 0.46125 Eigenvalues --- 0.46763 0.46880 0.47262 0.47594 0.47796 Eigenvalues --- 0.48018 0.48475 0.49891 0.52057 0.52318 Eigenvalues --- 0.53183 0.55302 0.55765 0.57910 0.61447 Eigenvalues --- 0.62014 0.65821 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-7.96273046D-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= 3.66108262D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 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0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.833746D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715015 2.562908 2 9 0 -3.569151 -1.141912 1.732303 3 9 0 -7.010459 -1.112038 -1.437651 4 8 0 -0.873476 0.289550 -1.258806 5 7 0 -2.130179 2.040754 0.730062 6 7 0 1.550136 -1.017921 0.230144 7 7 0 -1.822782 2.742877 -0.383001 8 7 0 -3.484096 3.761733 0.750057 9 7 0 8.660256 0.931197 -1.670449 10 6 0 -1.561194 -0.210086 -0.138936 11 6 0 -0.886807 -1.562544 0.256364 12 6 0 -1.437757 0.801625 1.025200 13 6 0 -3.038172 -0.457743 -0.476161 14 6 0 -0.805401 -2.514178 -0.940387 15 6 0 0.478310 -1.383644 0.866437 16 6 0 -3.968970 -0.907088 0.462156 17 6 0 -3.519355 -0.243069 -1.770076 18 6 0 2.652044 -0.968843 1.055479 19 6 0 -5.304212 -1.134372 0.171241 20 6 0 -4.851045 -0.457109 -2.113419 21 6 0 -3.121568 2.659953 1.389458 22 6 0 2.404129 -1.316473 2.361229 23 6 0 -5.722496 -0.899734 -1.130337 24 6 0 3.948671 -0.565584 0.491672 25 6 0 -2.665013 3.762553 -0.327520 26 6 0 5.114079 -0.524553 1.273156 27 6 0 4.033043 -0.210003 -0.863115 28 6 0 6.325901 -0.140883 0.723254 29 6 0 5.239921 0.175305 -1.424898 30 6 0 6.396346 0.212326 -0.633002 31 6 0 7.644094 0.608519 -1.204843 32 1 0 -1.527235 -2.012057 1.021190 33 1 0 -0.379705 1.026519 1.181856 34 1 0 -1.858887 0.401611 1.947343 35 1 0 -0.152147 -2.101150 -1.710372 36 1 0 -1.796907 -2.678384 -1.369977 37 1 0 -0.404145 -3.480190 -0.623033 38 1 0 -1.071871 1.244861 -1.315692 39 1 0 -2.815567 0.094705 -2.522312 40 1 0 -5.989142 -1.481745 0.935469 41 1 0 -5.210954 -0.286971 -3.121838 42 1 0 -3.535011 2.283521 2.314791 43 1 0 3.087245 -1.361403 3.197304 44 1 0 -2.679246 4.528705 -1.090689 45 1 0 5.081664 -0.795614 2.323120 46 1 0 3.134212 -0.240183 -1.468373 47 1 0 7.219910 -0.113389 1.336955 48 1 0 5.293175 0.448379 -2.473484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752983 4.678900 0.000000 4 O 4.611295 4.273463 6.297540 0.000000 5 N 5.076287 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336567 8.722052 3.130550 4.811458 7 N 5.931075 4.755618 6.548638 2.772549 1.351436 8 N 7.156865 5.001777 6.401168 4.786118 2.189809 9 N 9.352730 12.862150 15.805072 9.564162 11.109772 10 C 3.861725 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841108 12 C 3.672939 2.969878 6.386138 2.407762 1.449825 13 C 5.017731 2.372201 4.139037 2.420102 2.919232 14 C 3.916045 4.082242 6.380910 2.822572 5.029199 15 C 1.749974 4.146095 7.839914 3.023832 4.306891 16 C 5.229523 1.352136 3.591926 3.738414 3.484637 17 C 6.259459 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260297 9.979989 4.400995 5.659790 19 C 6.536651 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959639 3.843442 6.110969 4.205476 1.342037 22 C 1.712012 6.008835 10.154199 5.140687 5.872957 23 C 7.497748 3.590300 1.341031 4.994387 5.001230 24 C 3.979156 7.641267 11.141070 5.200819 6.618326 25 C 7.073209 5.395750 6.623967 4.017294 2.090244 26 C 4.702502 8.717249 12.437767 6.551672 7.704221 27 C 4.977128 8.086903 11.095166 4.947732 6.751994 28 C 6.077594 9.996614 13.545152 7.479629 8.732976 29 C 6.294650 9.450012 12.317842 6.116720 7.902033 30 C 6.767109 10.331493 13.496067 7.297115 8.826251 31 C 8.191692 11.722956 14.757047 8.523710 10.066358 32 H 2.767194 2.330720 6.076321 3.305023 4.107745 33 H 3.271504 3.895851 7.443262 2.596876 2.072908 34 H 3.416531 2.313808 6.347284 3.356037 2.059651 35 H 4.384797 4.944499 6.934635 2.537651 5.198432 36 H 4.784308 3.889182 5.444185 3.110259 5.176050 37 H 3.821175 4.586111 7.065064 3.851677 5.940613 38 H 5.208529 4.606883 6.390358 0.977352 2.436919 39 H 6.469767 4.494314 4.497759 2.325109 3.851597 40 H 6.938158 2.570367 2.609880 5.841436 5.228938 41 H 8.360949 5.195107 2.599123 4.755732 5.454046 42 H 5.867135 3.474774 6.139168 4.881627 2.131632 43 H 2.446142 6.819238 11.113443 6.186264 6.699512 44 H 8.006387 6.396649 7.120237 4.610804 3.131535 45 H 4.433270 8.677879 12.667398 7.033595 7.911605 46 H 4.909593 7.482815 10.182114 4.047974 6.144070 47 H 6.775665 10.845183 14.532693 8.509008 9.614198 48 H 7.118506 9.937730 12.445371 6.287149 8.240421 6 7 8 9 10 6 N 0.000000 7 N 5.088823 0.000000 8 N 6.961242 2.254297 0.000000 9 N 7.613483 10.716052 12.702601 0.000000 10 C 3.235612 2.974556 4.501467 10.398369 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587529 2.428936 3.609078 10.452424 1.547258 13 C 4.676028 3.424883 4.416609 11.840975 1.535097 14 C 3.026133 5.383528 7.029941 10.099617 2.553896 15 C 1.299012 4.887156 6.495315 8.873473 2.558825 16 C 5.525092 4.317715 4.702752 12.939267 2.577695 17 C 5.504635 3.703810 4.731887 12.236492 2.548745 18 C 1.377602 5.989170 7.753957 6.865817 4.444515 19 C 6.855590 5.240286 5.255444 14.236037 3.867907 20 C 6.839731 4.733354 5.278889 13.589660 3.844831 21 C 6.057688 2.198940 1.324455 12.294836 3.606643 22 C 2.315159 6.471159 7.940734 7.774675 4.816503 23 C 7.399733 5.388404 5.502326 14.508879 4.333005 24 C 2.454787 6.709741 8.604560 5.395753 5.557216 25 C 6.397765 1.323696 1.353540 11.750819 4.127450 26 C 3.746062 7.844679 9.621564 4.833155 6.830238 27 C 2.830685 6.575765 8.653577 4.833759 5.640914 28 C 4.880603 8.714407 10.557801 3.511180 7.934382 29 C 4.216334 7.586814 9.679947 3.511461 6.932343 30 C 5.073882 8.603502 10.589347 2.591980 7.984044 31 C 6.468448 9.739232 11.730345 1.163398 9.302880 32 H 3.329305 4.966739 6.102415 10.940413 2.143396 33 H 2.968127 2.734434 4.159939 9.479748 2.160925 34 H 4.072503 3.303533 3.919849 11.136482 2.194391 35 H 2.799420 5.293159 7.178370 9.319611 2.833893 36 H 4.064507 5.510432 6.986863 11.066689 2.768306 37 H 3.257283 6.387230 7.988550 10.135126 3.502384 38 H 3.792719 1.917767 4.052258 9.743640 1.934183 39 H 5.279518 3.546137 4.960083 11.537760 2.710504 40 H 7.586391 6.078187 5.814094 15.073751 4.730560 41 H 7.581716 5.306687 5.862220 14.000033 4.714273 42 H 6.411239 3.228129 2.153159 12.900986 4.016815 43 H 3.359274 7.332943 8.684357 7.746579 5.836437 44 H 7.099108 2.103221 2.150437 11.910604 4.961050 45 H 4.111163 8.216775 9.829354 5.633541 7.108595 46 H 2.449314 5.886295 8.046041 5.652444 4.880076 47 H 5.847183 9.637779 11.398981 3.494314 8.904796 48 H 4.844583 7.763483 9.920182 3.495027 7.270904 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815499 4.490974 17 C 3.574602 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456674 5.914872 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835171 5.829493 20 C 4.749004 4.804776 2.442769 4.687726 6.175762 21 C 4.909942 2.534026 3.634215 6.128983 5.439058 22 C 3.914240 4.586001 6.197326 4.757757 2.438790 23 C 5.074066 5.089200 2.798016 5.178835 6.532325 24 C 4.942788 5.582787 7.054382 5.333761 3.585119 25 C 5.644430 3.478951 4.239368 6.575037 6.147305 26 C 6.174296 6.689304 8.338092 6.625604 4.732210 27 C 5.223746 5.875268 7.086127 5.359639 4.123701 28 C 7.366292 7.826485 9.445891 7.697772 5.979906 29 C 6.586620 7.140493 8.356296 6.634304 5.509399 30 C 7.548871 8.029325 9.459584 7.706716 6.310197 31 C 8.923279 9.353630 10.760051 9.011944 7.720581 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149900 2.577706 34 H 2.768077 1.089821 2.828882 4.236819 3.133366 35 H 2.167458 4.190733 3.543050 1.090968 2.748132 36 H 2.172180 4.239850 2.696459 1.092975 3.443038 37 H 2.164179 4.703081 4.011840 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787114 3.751505 39 H 3.766646 3.870780 2.131076 3.653700 4.951642 40 H 5.147964 5.092832 3.427755 5.608558 6.468564 41 H 5.633612 5.711391 3.427791 5.397044 7.033972 42 H 5.103167 2.873593 3.943449 6.408188 5.626062 43 H 4.947997 5.465562 7.199422 5.796728 3.498568 44 H 6.490817 4.461996 5.036977 7.289451 6.982577 45 H 6.362571 6.836565 8.595457 6.947048 4.864008 46 H 4.570772 5.310948 6.255410 4.579342 3.716538 47 H 8.305817 8.711466 10.422774 8.680766 6.876344 48 H 7.048975 7.594143 8.615202 6.951241 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647832 6.826175 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160890 2.425637 0.000000 21 C 3.781767 4.309109 6.827466 4.543665 4.997731 22 C 6.662617 7.301202 1.373788 8.015469 8.567295 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925057 7.809669 1.470285 9.275885 9.177868 25 C 4.912173 4.342335 7.250509 5.585160 5.076783 26 C 9.127203 9.158421 2.511253 10.494136 10.525072 27 C 8.140914 7.606733 2.482740 9.439739 8.975040 28 C 10.326645 10.156584 3.780624 11.685515 11.535633 29 C 9.462358 8.776053 3.762772 10.744378 10.134180 30 C 10.482949 9.991068 4.273865 11.805230 11.364135 31 C 11.829590 11.210141 5.702428 13.137347 12.573367 32 H 2.737799 3.858630 4.307650 3.969672 4.826111 33 H 4.140003 4.492567 3.631659 5.471888 5.749163 34 H 2.893254 4.122131 4.798131 4.169418 5.116658 35 H 4.551241 3.846312 4.098235 5.569461 4.994493 36 H 3.348441 3.009596 5.347759 4.130438 3.848964 37 H 4.528406 4.636723 4.297041 5.490390 5.579892 38 H 4.023035 2.900099 4.938672 5.077837 4.220809 39 H 3.352756 1.084097 6.620158 3.867713 2.148223 40 H 2.152987 3.867059 8.657227 1.083441 3.411871 41 H 3.843447 2.165802 8.929819 3.401640 1.084155 42 H 3.714911 4.803128 7.102351 4.405323 5.371409 43 H 7.581398 8.341024 2.220567 8.923292 9.593642 44 H 5.798497 4.892563 7.953096 6.368152 5.533627 45 H 9.240649 9.541336 2.745902 10.611869 10.883757 46 H 7.391001 6.660404 2.670817 8.642622 8.014205 47 H 11.251056 11.180441 4.655795 12.619625 12.559108 48 H 9.810331 8.867556 4.630083 11.036497 10.190915 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077949 8.854759 0.000000 24 C 7.822939 2.538639 9.811934 0.000000 25 C 2.090977 7.663033 5.632907 7.946361 0.000000 26 C 8.830656 3.025701 11.106255 1.403773 9.025282 27 C 8.031139 3.778099 9.783541 1.403212 7.805896 28 C 9.876395 4.409679 12.213743 2.425948 9.857863 29 C 9.165619 4.960028 11.018941 2.426825 8.749890 30 C 10.033539 5.219238 12.179916 2.803774 9.736819 31 C 11.262249 6.624175 13.451621 4.232355 10.816437 32 H 4.950272 4.211315 4.844228 5.688429 6.038185 33 H 3.198283 3.824953 6.132056 4.663259 3.871269 34 H 2.646829 4.614805 5.108139 6.064831 4.137725 35 H 6.410500 4.871160 5.727882 4.901394 6.527617 36 H 6.153621 5.781471 4.316396 6.398541 6.582248 37 H 7.009698 4.633994 5.933041 5.355792 7.593167 38 H 3.677171 5.671223 5.124642 5.634724 3.139006 39 H 4.687865 7.285988 3.372942 7.434715 4.277019 40 H 5.057939 8.515111 2.162728 9.989817 6.336217 41 H 5.779420 9.439990 2.145514 9.850574 5.539737 42 H 1.081145 6.945179 5.175626 8.212591 3.150593 43 H 7.615048 1.080595 9.826146 2.948869 8.471586 44 H 3.136721 8.480717 6.223415 8.507933 1.081489 45 H 8.950178 2.727992 11.343151 2.165823 9.370901 46 H 7.464099 4.044413 8.887663 2.147325 7.138239 47 H 10.707023 5.068362 13.198930 3.408811 10.747330 48 H 9.519520 5.902180 11.178839 3.409979 8.883786 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520791 8.394484 33 H 5.709275 5.018290 6.821898 6.252994 7.061974 34 H 7.066439 6.556492 8.293578 7.862334 8.651178 35 H 6.254617 4.670128 7.192377 5.859875 7.028204 36 H 7.706288 6.351230 8.763591 7.593649 8.719445 37 H 6.540805 5.517282 7.632626 6.772084 7.738311 38 H 6.935340 5.327439 7.797732 6.402702 7.570103 39 H 8.812965 7.053314 9.703383 8.130296 9.404396 40 H 11.149519 10.261405 12.389642 11.593490 12.598821 41 H 11.224025 9.516262 12.161624 10.597835 11.881625 42 H 9.152980 8.578589 10.278536 9.768791 10.564619 43 H 2.917314 4.325189 4.254349 5.325433 5.300756 44 H 9.584315 8.219609 10.304762 9.043064 10.060167 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381670 3.252013 0.000000 34 H 10.014276 2.606443 1.778893 0.000000 35 H 8.269173 3.059450 4.266038 4.749279 0.000000 36 H 9.998174 2.496877 4.716632 4.527120 1.776036 37 H 9.046004 2.473906 4.854755 4.877651 1.774137 38 H 8.739866 4.034339 2.600868 3.460905 3.492485 39 H 10.554820 4.319103 4.530183 4.581183 3.546101 40 H 13.957624 4.494129 6.149624 4.650798 6.438529 41 H 13.028010 5.806065 6.602122 6.116134 5.556529 42 H 11.839165 4.914933 3.580440 2.546762 6.846243 43 H 6.635086 5.143175 4.667327 5.397670 5.926733 44 H 11.043199 6.969127 4.766304 5.189946 7.122164 45 H 4.580847 6.844874 5.869345 7.053071 6.735448 46 H 4.596605 5.573738 4.579941 6.083589 3.784431 47 H 2.676157 8.956406 7.686195 9.113855 8.220986 48 H 2.676175 8.048880 6.773279 8.408203 6.060855 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990047 4.822006 0.000000 39 H 3.171051 4.711909 2.412315 0.000000 40 H 4.931721 6.133099 6.056539 4.951063 0.000000 41 H 4.521459 6.288568 4.768719 2.498597 4.300559 42 H 6.420204 7.187037 4.508468 5.357805 4.701331 43 H 6.815382 5.592319 6.667683 8.347301 9.354741 44 H 7.266268 8.338897 3.663047 4.661383 7.154456 45 H 8.031097 6.780919 7.434413 9.307907 11.178511 46 H 5.501858 4.871573 4.463161 6.051678 9.516067 47 H 9.757544 8.561724 8.811073 10.753978 13.285806 48 H 7.827108 7.163608 6.518333 8.116598 11.943074 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.485517 7.610425 0.000000 44 H 5.807397 4.167790 9.291538 0.000000 45 H 11.655226 9.150314 2.249894 10.011703 0.000000 46 H 8.507523 8.072171 4.798738 7.528694 4.298429 47 H 13.207474 11.062083 4.700783 11.199812 2.451540 48 H 10.549779 10.209416 6.348170 9.062046 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623071 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3357629745 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000596 -0.000003022 -0.000001972 2 9 0.000000327 -0.000002338 -0.000000699 3 9 -0.000000210 0.000001414 -0.000000232 4 8 -0.000000237 0.000001524 0.000000629 5 7 -0.000000112 -0.000000967 0.000003260 6 7 0.000000210 -0.000000156 -0.000001410 7 7 -0.000000272 0.000000355 0.000003551 8 7 0.000000077 -0.000001414 0.000005185 9 7 -0.000000334 0.000002451 0.000000008 10 6 -0.000000028 -0.000000100 0.000000070 11 6 0.000000021 -0.000000298 -0.000001890 12 6 0.000000129 -0.000001522 0.000001258 13 6 0.000000048 0.000000451 0.000000165 14 6 -0.000000059 0.000001169 -0.000002762 15 6 0.000000179 -0.000001174 -0.000001686 16 6 0.000000126 -0.000000758 -0.000000483 17 6 -0.000000211 0.000001995 0.000000340 18 6 0.000000290 -0.000001113 -0.000001272 19 6 -0.000000099 -0.000000467 -0.000000708 20 6 -0.000000365 0.000002331 0.000000247 21 6 0.000000061 -0.000001791 0.000003840 22 6 0.000000356 -0.000002936 -0.000002032 23 6 0.000000026 0.000001044 0.000000136 24 6 -0.000000000 -0.000000466 -0.000001205 25 6 -0.000000271 0.000000584 0.000005142 26 6 0.000000089 -0.000001359 -0.000001383 27 6 -0.000000079 0.000001195 -0.000000581 28 6 0.000000136 -0.000000555 -0.000001231 29 6 -0.000000148 0.000002000 -0.000000413 30 6 -0.000000088 0.000001053 -0.000000473 31 6 -0.000000198 0.000001819 -0.000000337 32 1 0.000000221 -0.000001418 -0.000002081 33 1 0.000000187 -0.000001472 0.000001435 34 1 0.000000250 -0.000002530 0.000000942 35 1 -0.000000151 0.000002073 -0.000002453 36 1 -0.000000108 0.000001550 -0.000002935 37 1 0.000000111 0.000000693 -0.000004115 38 1 -0.000000269 0.000001542 0.000001808 39 1 -0.000000389 0.000002946 0.000000589 40 1 0.000000267 -0.000001444 -0.000000816 41 1 -0.000000418 0.000003569 0.000000549 42 1 0.000000291 -0.000003044 0.000003406 43 1 0.000000475 -0.000003830 -0.000002053 44 1 -0.000000389 0.000001173 0.000006099 45 1 0.000000405 -0.000002658 -0.000001578 46 1 -0.000000239 0.000001949 -0.000000663 47 1 0.000000188 -0.000001331 -0.000001104 48 1 -0.000000391 0.000003285 -0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001651 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 0.000000056 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 74 DE= 3.09D-11 DEPred=-3.83D-12 R=-8.07D+00 Trust test=-8.07D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00235 0.00302 0.00350 0.00472 Eigenvalues --- 0.00540 0.00986 0.01218 0.01420 0.01509 Eigenvalues --- 0.01794 0.01820 0.01908 0.02062 0.02063 Eigenvalues --- 0.02127 0.02133 0.02159 0.02165 0.02175 Eigenvalues --- 0.02188 0.02189 0.02204 0.02213 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02283 0.02458 Eigenvalues --- 0.02506 0.02698 0.02978 0.03860 0.04243 Eigenvalues --- 0.04768 0.04951 0.05231 0.05576 0.05601 Eigenvalues --- 0.05685 0.05913 0.06222 0.06256 0.06831 Eigenvalues --- 0.07542 0.08047 0.08834 0.09349 0.12389 Eigenvalues --- 0.13859 0.14576 0.15187 0.15949 0.15999 Eigenvalues --- 0.16006 0.16009 0.16016 0.16033 0.16051 Eigenvalues --- 0.16085 0.16113 0.16295 0.16558 0.17419 Eigenvalues --- 0.18193 0.18644 0.19643 0.20827 0.22031 Eigenvalues --- 0.22494 0.22807 0.23138 0.23677 0.23984 Eigenvalues --- 0.24240 0.24383 0.24745 0.24966 0.25010 Eigenvalues --- 0.25240 0.25723 0.25884 0.26410 0.27009 Eigenvalues --- 0.28215 0.29351 0.29617 0.30737 0.31740 Eigenvalues --- 0.32383 0.33340 0.33588 0.34367 0.34448 Eigenvalues --- 0.34539 0.34541 0.34733 0.34883 0.35208 Eigenvalues --- 0.35407 0.35446 0.35474 0.35491 0.35536 Eigenvalues --- 0.35604 0.35659 0.35930 0.36073 0.36287 Eigenvalues --- 0.38302 0.41325 0.41600 0.41998 0.42496 Eigenvalues --- 0.42877 0.43360 0.43849 0.45610 0.45986 Eigenvalues --- 0.46773 0.46934 0.47260 0.47551 0.47783 Eigenvalues --- 0.47960 0.48474 0.49800 0.52013 0.52361 Eigenvalues --- 0.53194 0.55334 0.55753 0.57933 0.61453 Eigenvalues --- 0.62088 0.65736 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.72199750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18221 0.81779 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 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-3.07491 D43 1.12365 0.00000 0.00000 -0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 -0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 -0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 -0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 -0.00000 0.00000 0.04744 D50 1.12381 0.00000 0.00000 -0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 -0.00000 0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 D54 1.12783 0.00000 -0.00000 -0.00000 -0.00000 1.12783 D55 -0.97539 -0.00000 -0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06329 -0.00000 -0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 -0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 -0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 -0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 0.00000 -0.00000 -0.00000 -0.00000 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0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11642 0.00000 0.00003 0.00000 0.00004 -3.11638 D90 0.02554 0.00000 0.00003 0.00000 0.00004 0.02558 D91 0.02442 0.00000 0.00003 0.00000 0.00004 0.02445 D92 -3.11681 0.00000 0.00003 0.00000 0.00004 -3.11677 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 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3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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 0.000028 0.000004 NO Predicted change in Energy=-1.380707D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715027 2.562910 2 9 0 -3.569149 -1.141898 1.732311 3 9 0 -7.010463 -1.112036 -1.437637 4 8 0 -0.873475 0.289536 -1.258813 5 7 0 -2.130168 2.040756 0.730046 6 7 0 1.550133 -1.017924 0.230149 7 7 0 -1.822773 2.742870 -0.383023 8 7 0 -3.484081 3.761739 0.750033 9 7 0 8.660244 0.931231 -1.670439 10 6 0 -1.561192 -0.210091 -0.138939 11 6 0 -0.886809 -1.562548 0.256368 12 6 0 -1.437749 0.801627 1.025190 13 6 0 -3.038172 -0.457746 -0.476159 14 6 0 -0.805405 -2.514189 -0.940378 15 6 0 0.478308 -1.383650 0.866440 16 6 0 -3.968969 -0.907082 0.462163 17 6 0 -3.519356 -0.243079 -1.770075 18 6 0 2.652043 -0.968849 1.055482 19 6 0 -5.304213 -1.134363 0.171251 20 6 0 -4.851048 -0.457118 -2.113413 21 6 0 -3.121554 2.659962 1.389441 22 6 0 2.404129 -1.316486 2.361231 23 6 0 -5.722499 -0.899733 -1.130327 24 6 0 3.948668 -0.565585 0.491676 25 6 0 -2.665001 3.762549 -0.327546 26 6 0 5.114085 -0.524597 1.273149 27 6 0 4.033029 -0.209954 -0.863098 28 6 0 6.325905 -0.140918 0.723248 29 6 0 5.239905 0.175363 -1.424879 30 6 0 6.396338 0.212343 -0.632996 31 6 0 7.644084 0.608544 -1.204835 32 1 0 -1.527238 -2.012057 1.021195 33 1 0 -0.379697 1.026518 1.181842 34 1 0 -1.858879 0.401619 1.947337 35 1 0 -0.152152 -2.101165 -1.710367 36 1 0 -1.796912 -2.678397 -1.369967 37 1 0 -0.404149 -3.480200 -0.623020 38 1 0 -1.071869 1.244847 -1.315706 39 1 0 -2.815569 0.094686 -2.522315 40 1 0 -5.989142 -1.481728 0.935484 41 1 0 -5.210958 -0.286987 -3.121834 42 1 0 -3.534995 2.283539 2.314778 43 1 0 3.087244 -1.361417 3.197306 44 1 0 -2.679235 4.528696 -1.090721 45 1 0 5.081680 -0.795702 2.323101 46 1 0 3.134191 -0.240101 -1.468347 47 1 0 7.219922 -0.113459 1.336939 48 1 0 5.293149 0.448477 -2.473455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076298 3.633797 6.201308 2.932850 0.000000 6 N 2.562360 5.336564 8.722051 3.130549 4.811448 7 N 5.931088 4.755616 6.548636 2.772548 1.351436 8 N 7.156877 5.001775 6.401168 4.786117 2.189809 9 N 9.352730 12.862139 15.805069 9.564153 11.109743 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672949 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916040 4.082246 6.380912 2.822571 5.029198 15 C 1.749974 4.146093 7.839913 3.023834 4.306891 16 C 5.229523 1.352136 3.591926 3.738413 3.484637 17 C 6.259461 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260293 9.979988 4.400997 5.659786 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959649 3.843441 6.110970 4.205476 1.342037 22 C 1.712012 6.008833 10.154199 5.140693 5.872963 23 C 7.497747 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641262 11.141069 5.200818 6.618314 25 C 7.073221 5.395748 6.623966 4.017293 2.090244 26 C 4.702503 8.717250 12.437770 6.551681 7.704233 27 C 4.977127 8.086889 11.095159 4.947713 6.751948 28 C 6.077594 9.996612 13.545154 7.479634 8.732979 29 C 6.294650 9.449997 12.317835 6.116701 7.901985 30 C 6.767109 10.331485 13.496064 7.297109 8.826227 31 C 8.191692 11.722946 14.757044 8.523702 10.066330 32 H 2.767193 2.330721 6.076319 3.305023 4.107747 33 H 3.271518 3.895850 7.443262 2.596875 2.072908 34 H 3.416539 2.313808 6.347285 3.356036 2.059651 35 H 4.384795 4.944501 6.934637 2.537648 5.198429 36 H 4.784303 3.889188 5.444188 3.110259 5.176052 37 H 3.821166 4.586116 7.065068 3.851676 5.940613 38 H 5.208538 4.606882 6.390357 0.977352 2.436918 39 H 6.469771 4.494314 4.497759 2.325109 3.851599 40 H 6.938156 2.570367 2.609881 5.841435 5.228937 41 H 8.360949 5.195106 2.599123 4.755731 5.454047 42 H 5.867144 3.474773 6.139171 4.881627 2.131632 43 H 2.446142 6.819235 11.113441 6.186271 6.699518 44 H 8.006400 6.396647 7.120235 4.610803 3.131536 45 H 4.433271 8.677887 12.667405 7.033614 7.911642 46 H 4.909591 7.482794 10.182102 4.047938 6.143998 47 H 6.775666 10.845185 14.532697 8.509019 9.614215 48 H 7.118505 9.937710 12.445360 6.287120 8.240353 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961233 2.254297 0.000000 9 N 7.613482 10.716023 12.702563 0.000000 10 C 3.235609 2.974556 4.501467 10.398359 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587520 2.428937 3.609078 10.452401 1.547258 13 C 4.676026 3.424881 4.416609 11.840967 1.535096 14 C 3.026137 5.383526 7.029940 10.099625 2.553896 15 C 1.299012 4.887157 6.495314 8.873472 2.558825 16 C 5.525089 4.317713 4.702751 12.939259 2.577695 17 C 5.504635 3.703809 4.731887 12.236486 2.548745 18 C 1.377602 5.989168 7.753952 6.865817 4.444514 19 C 6.855588 5.240284 5.255443 14.236030 3.867907 20 C 6.839730 4.733352 5.278890 13.589656 3.844831 21 C 6.057678 2.198939 1.324455 12.294801 3.606644 22 C 2.315159 6.471168 7.940740 7.774675 4.816506 23 C 7.399732 5.388402 5.502326 14.508875 4.333005 24 C 2.454786 6.709732 8.604547 5.395753 5.557212 25 C 6.397757 1.323696 1.353540 11.750783 4.127449 26 C 3.746061 7.844696 9.621579 4.833155 6.830244 27 C 2.830684 6.575717 8.653524 4.833759 5.640896 28 C 4.880602 8.714415 10.557806 3.511179 7.934384 29 C 4.216333 7.586763 9.679890 3.511461 6.932325 30 C 5.073882 8.603479 10.589319 2.591980 7.984036 31 C 6.468447 9.739205 11.730311 1.163398 9.302871 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968115 2.734436 4.159939 9.479721 2.160925 34 H 4.072493 3.303534 3.919849 11.136460 2.194391 35 H 2.799426 5.293155 7.178367 9.319621 2.833891 36 H 4.064511 5.510432 6.986865 11.066698 2.768307 37 H 3.257287 6.387229 7.988550 10.135138 3.502384 38 H 3.792716 1.917766 4.052257 9.743625 1.934183 39 H 5.279518 3.546137 4.960085 11.537755 2.710504 40 H 7.586388 6.078184 5.814092 15.073743 4.730559 41 H 7.581716 5.306685 5.862221 14.000031 4.714273 42 H 6.411229 3.228129 2.153159 12.900951 4.016816 43 H 3.359274 7.332953 8.684364 7.746580 5.836440 44 H 7.099102 2.103221 2.150437 11.910568 4.961050 45 H 4.111162 8.216817 9.829399 5.633541 7.108610 46 H 2.449313 5.886216 8.045959 5.652444 4.880046 47 H 5.847182 9.637801 11.399004 3.494314 8.904802 48 H 4.844582 7.763408 9.920098 3.495027 7.270878 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815501 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835174 5.829492 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439056 22 C 3.914240 4.586005 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178837 6.532324 24 C 4.942787 5.582777 7.054379 5.333765 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689312 8.338096 6.625598 4.732210 27 C 5.223746 5.875231 7.086113 5.359656 4.123700 28 C 7.366292 7.826486 9.445893 7.697769 5.979906 29 C 6.586619 7.140456 8.356282 6.634320 5.509398 30 C 7.548870 8.029307 9.459577 7.706722 6.310196 31 C 8.923278 9.353608 10.760044 9.011951 7.720580 32 H 1.094152 2.815110 2.634554 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133364 35 H 2.167458 4.190731 3.543050 1.090968 2.748134 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787113 3.751507 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468563 41 H 5.633611 5.711391 3.427791 5.397043 7.033971 42 H 5.103168 2.873593 3.943450 6.408189 5.626060 43 H 4.947997 5.465566 7.199423 5.796726 3.498568 44 H 6.490817 4.461997 5.036976 7.289449 6.982578 45 H 6.362571 6.836592 8.595468 6.947033 4.864008 46 H 4.570771 5.310891 6.255387 4.579371 3.716537 47 H 8.305816 8.711477 10.422780 8.680757 6.876344 48 H 7.048975 7.594092 8.615181 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826176 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309111 6.827460 4.543665 4.997733 22 C 6.662616 7.301203 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809668 1.470285 9.275881 9.177868 25 C 4.912171 4.342335 7.250507 5.585158 5.076783 26 C 9.127205 9.158426 2.511253 10.494138 10.525077 27 C 8.140901 7.606722 2.482740 9.439729 8.975032 28 C 10.326645 10.156587 3.780623 11.685515 11.535636 29 C 9.462345 8.776042 3.762771 10.744367 10.134172 30 C 10.482942 9.991064 4.273865 11.805224 11.364133 31 C 11.829582 11.210136 5.702428 13.137341 12.573364 32 H 2.737798 3.858627 4.307650 3.969671 4.826108 33 H 4.140003 4.492567 3.631653 5.471888 5.749163 34 H 2.893254 4.122132 4.798125 4.169418 5.116659 35 H 4.551243 3.846311 4.098239 5.569463 4.994493 36 H 3.348446 3.009597 5.347761 4.130442 3.848966 37 H 4.528410 4.636723 4.297041 5.490395 5.579893 38 H 4.023034 2.900098 4.938674 5.077836 4.220808 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714912 4.803131 7.102343 4.405325 5.371413 43 H 7.581397 8.341026 2.220567 8.923290 9.593642 44 H 5.798495 4.892563 7.953095 6.368149 5.533626 45 H 9.240657 9.541347 2.745902 10.611876 10.883767 46 H 7.390982 6.660385 2.670816 8.642606 8.014190 47 H 11.251060 11.180448 4.655795 12.619628 12.559114 48 H 9.810312 8.867539 4.630082 11.036482 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077950 8.854758 0.000000 24 C 7.822925 2.538639 9.811932 0.000000 25 C 2.090977 7.663041 5.632906 7.946350 0.000000 26 C 8.830667 3.025702 11.106258 1.403773 9.025299 27 C 8.031089 3.778098 9.783533 1.403212 7.805843 28 C 9.876397 4.409680 12.213745 2.425948 9.857870 29 C 9.165567 4.960027 11.018933 2.426825 8.749833 30 C 10.033512 5.219238 12.179912 2.803774 9.736793 31 C 11.262217 6.624175 13.451616 4.232355 10.816405 32 H 4.950274 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663246 3.871270 34 H 2.646829 4.614806 5.108140 6.064819 4.137726 35 H 6.410498 4.871160 5.727883 4.901400 6.527614 36 H 6.153624 5.781469 4.316399 6.398544 6.582249 37 H 7.009699 4.633988 5.933044 5.355795 7.593166 38 H 3.677170 5.671231 5.124641 5.634721 3.139005 39 H 4.687868 7.285992 3.372942 7.434716 4.277020 40 H 5.057938 8.515108 2.162728 9.989812 6.336214 41 H 5.779422 9.439991 2.145514 9.850575 5.539737 42 H 1.081145 6.945180 5.175629 8.212576 3.150593 43 H 7.615053 1.080595 9.826145 2.948870 8.471596 44 H 3.136721 8.480726 6.223413 8.507924 1.081489 45 H 8.950217 2.727994 11.343159 2.165823 9.370947 46 H 7.464024 4.044412 8.887650 2.147325 7.138155 47 H 10.707041 5.068363 13.198934 3.408810 10.747355 48 H 9.519446 5.902180 11.178826 3.409979 8.883701 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709285 5.018245 6.821899 6.252950 7.061952 34 H 7.066444 6.556458 8.293577 7.862300 8.651159 35 H 6.254613 4.670148 7.192375 5.859894 7.028212 36 H 7.706283 6.351246 8.763589 7.593665 8.719452 37 H 6.540792 5.517309 7.632618 6.772109 7.738320 38 H 6.935354 5.327408 7.797739 6.402671 7.570091 39 H 8.812972 7.053304 9.703388 8.130285 9.404393 40 H 11.149519 10.261394 12.389641 11.593479 12.598815 41 H 11.224030 9.516255 12.161628 10.597828 11.881624 42 H 9.152989 8.578541 10.278536 9.768741 10.564591 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584336 8.219556 10.304772 9.043005 10.060142 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381646 3.252015 0.000000 34 H 10.014255 2.606446 1.778893 0.000000 35 H 8.269183 3.059450 4.266034 4.749278 0.000000 36 H 9.998182 2.496876 4.716633 4.527123 1.776036 37 H 9.046015 2.473907 4.854754 4.877653 1.774137 38 H 8.739852 4.034339 2.600868 3.460905 3.492482 39 H 10.554816 4.319100 4.530184 4.581184 3.546098 40 H 13.957617 4.494127 6.149624 4.650798 6.438531 41 H 13.028007 5.806061 6.602122 6.116135 5.556528 42 H 11.839133 4.914935 3.580440 2.546762 6.846242 43 H 6.635087 5.143174 4.667334 5.397671 5.926733 44 H 11.043167 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869378 7.053094 6.735436 46 H 4.596605 5.573739 4.579873 6.083539 3.784465 47 H 2.676157 8.956404 7.686208 9.113863 8.220980 48 H 2.676175 8.048882 6.773220 8.408157 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990047 4.822005 0.000000 39 H 3.171050 4.711908 2.412316 0.000000 40 H 4.931726 6.133105 6.056538 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420208 7.187039 4.508467 5.357808 4.701332 43 H 6.815379 5.592312 6.667691 8.347305 9.354737 44 H 7.266269 8.338895 3.663046 4.661383 7.154453 45 H 8.031084 6.780891 7.434442 9.307921 11.178516 46 H 5.501884 4.871618 4.463105 6.051659 9.516052 47 H 9.757537 8.561708 8.811090 10.753987 13.285808 48 H 7.827131 7.163646 6.518285 8.116580 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485518 7.610427 0.000000 44 H 5.807396 4.167791 9.291549 0.000000 45 H 11.655236 9.150348 2.249898 10.011753 0.000000 46 H 8.507510 8.072101 4.798736 7.528608 4.298429 47 H 13.207481 11.062097 4.700786 11.199841 2.451540 48 H 10.549767 10.209346 6.348170 9.061956 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362040266 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1328 379. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003144 -0.000002121 2 9 0.000000315 -0.000002333 -0.000000732 3 9 -0.000000139 0.000001410 -0.000000191 4 8 -0.000000181 0.000001463 0.000000579 5 7 -0.000000024 -0.000001061 0.000003053 6 7 0.000000112 -0.000000222 -0.000001376 7 7 -0.000000121 0.000000373 0.000003639 8 7 0.000000002 -0.000001227 0.000005316 9 7 -0.000000284 0.000002453 -0.000000044 10 6 0.000000002 0.000000059 0.000000117 11 6 0.000000090 -0.000000377 -0.000001700 12 6 0.000000135 -0.000001401 0.000001326 13 6 -0.000000048 0.000000438 -0.000000047 14 6 -0.000000017 0.000001083 -0.000002880 15 6 0.000000228 -0.000001076 -0.000001610 16 6 0.000000045 -0.000000802 -0.000000382 17 6 -0.000000259 0.000001983 0.000000332 18 6 0.000000130 -0.000001213 -0.000001480 19 6 0.000000104 -0.000000488 -0.000000474 20 6 -0.000000313 0.000002334 0.000000296 21 6 -0.000000009 -0.000001785 0.000003844 22 6 0.000000431 -0.000002820 -0.000001842 23 6 -0.000000137 0.000001098 -0.000000163 24 6 0.000000124 -0.000000436 -0.000001167 25 6 -0.000000309 0.000000307 0.000005176 26 6 0.000000253 -0.000001332 -0.000001288 27 6 -0.000000102 0.000001248 -0.000000824 28 6 0.000000101 -0.000000599 -0.000001026 29 6 -0.000000185 0.000001968 -0.000000411 30 6 -0.000000063 0.000001089 -0.000000629 31 6 -0.000000327 0.000001789 -0.000000218 32 1 0.000000251 -0.000001357 -0.000002126 33 1 0.000000136 -0.000001488 0.000001433 34 1 0.000000268 -0.000002504 0.000000881 35 1 -0.000000159 0.000002075 -0.000002440 36 1 -0.000000077 0.000001577 -0.000002908 37 1 0.000000069 0.000000728 -0.000004104 38 1 -0.000000273 0.000001559 0.000001817 39 1 -0.000000375 0.000002943 0.000000653 40 1 0.000000210 -0.000001465 -0.000000815 41 1 -0.000000457 0.000003568 0.000000537 42 1 0.000000261 -0.000003029 0.000003418 43 1 0.000000533 -0.000003815 -0.000002026 44 1 -0.000000376 0.000001177 0.000006087 45 1 0.000000395 -0.000002629 -0.000001619 46 1 -0.000000208 0.000001926 -0.000000637 47 1 0.000000194 -0.000001317 -0.000001100 48 1 -0.000000401 0.000003270 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 75 DE= -4.41D-11 DEPred=-1.38D-11 R= 3.19D+00 Trust test= 3.19D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00228 0.00314 0.00338 0.00475 Eigenvalues --- 0.00538 0.00991 0.01233 0.01413 0.01508 Eigenvalues --- 0.01797 0.01826 0.01908 0.02063 0.02064 Eigenvalues --- 0.02127 0.02132 0.02160 0.02165 0.02176 Eigenvalues --- 0.02188 0.02188 0.02204 0.02212 0.02232 Eigenvalues --- 0.02238 0.02261 0.02268 0.02282 0.02457 Eigenvalues --- 0.02507 0.02704 0.02970 0.03859 0.04283 Eigenvalues --- 0.04776 0.04956 0.05221 0.05579 0.05600 Eigenvalues --- 0.05683 0.05901 0.06232 0.06261 0.06838 Eigenvalues --- 0.07541 0.08009 0.08852 0.09351 0.12413 Eigenvalues --- 0.13733 0.14688 0.15420 0.15956 0.15999 Eigenvalues --- 0.16005 0.16009 0.16015 0.16031 0.16051 Eigenvalues --- 0.16087 0.16111 0.16324 0.16592 0.17415 Eigenvalues --- 0.18231 0.18658 0.19912 0.20654 0.22026 Eigenvalues --- 0.22492 0.22836 0.23108 0.23674 0.23970 Eigenvalues --- 0.24260 0.24374 0.24750 0.24966 0.25009 Eigenvalues --- 0.25250 0.25735 0.25887 0.26398 0.26993 Eigenvalues --- 0.28219 0.29369 0.29637 0.30816 0.31749 Eigenvalues --- 0.32557 0.33251 0.33362 0.34357 0.34447 Eigenvalues --- 0.34539 0.34541 0.34738 0.34866 0.35215 Eigenvalues --- 0.35408 0.35443 0.35474 0.35494 0.35536 Eigenvalues --- 0.35598 0.35666 0.35927 0.36040 0.36287 Eigenvalues --- 0.38295 0.41330 0.41564 0.42002 0.42530 Eigenvalues --- 0.42944 0.43355 0.43879 0.45647 0.46060 Eigenvalues --- 0.46785 0.46881 0.47269 0.47589 0.47807 Eigenvalues --- 0.48047 0.48497 0.49849 0.52151 0.52253 Eigenvalues --- 0.53212 0.55313 0.55571 0.57760 0.61447 Eigenvalues --- 0.62047 0.65685 1.26610 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-5.39166801D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68255 0.31745 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 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0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.159109D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715044 2.562903 2 9 0 -3.569145 -1.141893 1.732314 3 9 0 -7.010469 -1.112025 -1.437623 4 8 0 -0.873477 0.289530 -1.258821 5 7 0 -2.130160 2.040754 0.730043 6 7 0 1.550132 -1.017927 0.230145 7 7 0 -1.822771 2.742866 -0.383030 8 7 0 -3.484068 3.761740 0.750036 9 7 0 8.660241 0.931248 -1.670427 10 6 0 -1.561191 -0.210095 -0.138944 11 6 0 -0.886811 -1.562553 0.256361 12 6 0 -1.437742 0.801624 1.025184 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805408 -2.514192 -0.940386 15 6 0 0.478307 -1.383658 0.866434 16 6 0 -3.968968 -0.907077 0.462166 17 6 0 -3.519361 -0.243080 -1.770074 18 6 0 2.652041 -0.968855 1.055480 19 6 0 -5.304214 -1.134355 0.171260 20 6 0 -4.851054 -0.457116 -2.113408 21 6 0 -3.121539 2.659964 1.389443 22 6 0 2.404127 -1.316500 2.361227 23 6 0 -5.722503 -0.899726 -1.130318 24 6 0 3.948666 -0.565586 0.491677 25 6 0 -2.664995 3.762547 -0.327549 26 6 0 5.114079 -0.524583 1.273155 27 6 0 4.033030 -0.209964 -0.863099 28 6 0 6.325898 -0.140899 0.723257 29 6 0 5.239906 0.175357 -1.424878 30 6 0 6.396336 0.212351 -0.632989 31 6 0 7.644081 0.608558 -1.204825 32 1 0 -1.527241 -2.012062 1.021188 33 1 0 -0.379688 1.026513 1.181831 34 1 0 -1.858868 0.401618 1.947332 35 1 0 -0.152153 -2.101169 -1.710373 36 1 0 -1.796914 -2.678397 -1.369976 37 1 0 -0.404154 -3.480205 -0.623029 38 1 0 -1.071871 1.244842 -1.315714 39 1 0 -2.815575 0.094682 -2.522317 40 1 0 -5.989142 -1.481717 0.935496 41 1 0 -5.210968 -0.286985 -3.121827 42 1 0 -3.534975 2.283543 2.314783 43 1 0 3.087242 -1.361436 3.197301 44 1 0 -2.679232 4.528693 -1.090725 45 1 0 5.081671 -0.795678 2.323110 46 1 0 3.134195 -0.240123 -1.468353 47 1 0 7.219912 -0.113428 1.336952 48 1 0 5.293153 0.448463 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076301 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130551 4.811442 7 N 5.931095 4.755613 6.548631 2.772548 1.351436 8 N 7.156879 5.001772 6.401168 4.786119 2.189809 9 N 9.352730 12.862132 15.805073 9.564152 11.109726 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841108 12 C 3.672952 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916038 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843439 6.110972 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141070 5.200820 6.618304 25 C 7.073227 5.395744 6.623962 4.017294 2.090244 26 C 4.702503 8.717240 12.437768 6.551680 7.704214 27 C 4.977127 8.086886 11.095164 4.947717 6.751944 28 C 6.077594 9.996603 13.545154 7.479633 8.732959 29 C 6.294650 9.449994 12.317841 6.116704 7.901978 30 C 6.767109 10.331478 13.496067 7.297109 8.826213 31 C 8.191692 11.722939 14.757047 8.523702 10.066314 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596874 2.072908 34 H 3.416538 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944506 6.934645 2.537646 5.198429 36 H 4.784301 3.889196 5.444194 3.110255 5.176052 37 H 3.821163 4.586121 7.065072 3.851675 5.940613 38 H 5.208545 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494315 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454048 42 H 5.867141 3.474773 6.139177 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186276 6.699518 44 H 8.006407 6.396642 7.120229 4.610804 3.131536 45 H 4.433272 8.677875 12.667401 7.033612 7.911619 46 H 4.909591 7.482795 10.182111 4.047947 6.144003 47 H 6.775666 10.845174 14.532695 8.509017 9.614191 48 H 7.118505 9.937709 12.445369 6.287124 8.240350 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716011 12.702542 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587512 2.428937 3.609078 10.452387 1.547258 13 C 4.676025 3.424878 4.416610 11.840966 1.535096 14 C 3.026140 5.383524 7.029942 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317708 4.702750 12.939256 2.577695 17 C 5.504636 3.703807 4.731891 12.236490 2.548745 18 C 1.377602 5.989167 7.753945 6.865817 4.444512 19 C 6.855587 5.240279 5.255441 14.236029 3.867907 20 C 6.839732 4.733349 5.278893 13.589661 3.844831 21 C 6.057670 2.198939 1.324455 12.294780 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388398 5.502326 14.508877 4.333005 24 C 2.454786 6.709727 8.604535 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750768 4.127449 26 C 3.746061 7.844683 9.621557 4.833155 6.830239 27 C 2.830684 6.575719 8.653520 4.833759 5.640897 28 C 4.880602 8.714401 10.557782 3.511179 7.934378 29 C 4.216333 7.586762 9.679882 3.511461 6.932325 30 C 5.073882 8.603470 10.589301 2.591980 7.984033 31 C 6.468447 9.739194 11.730292 1.163398 9.302867 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968105 2.734437 4.159939 9.479703 2.160925 34 H 4.072483 3.303534 3.919849 11.136443 2.194391 35 H 2.799429 5.293153 7.178368 9.319627 2.833891 36 H 4.064513 5.510429 6.986867 11.066703 2.768307 37 H 3.257292 6.387228 7.988551 10.135148 3.502384 38 H 3.792717 1.917766 4.052259 9.743622 1.934183 39 H 5.279521 3.546137 4.960090 11.537761 2.710504 40 H 7.586387 6.078179 5.814089 15.073741 4.730559 41 H 7.581719 5.306683 5.862225 14.000039 4.714273 42 H 6.411219 3.228129 2.153158 12.900926 4.016818 43 H 3.359273 7.332959 8.684362 7.746580 5.836441 44 H 7.099099 2.103221 2.150437 11.910555 4.961049 45 H 4.111163 8.216800 9.829370 5.633541 7.108603 46 H 2.449313 5.886226 8.045966 5.652444 4.880050 47 H 5.847182 9.637783 11.398973 3.494314 8.904796 48 H 4.844581 7.763410 9.920097 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582766 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689295 8.338092 6.625605 4.732210 27 C 5.223746 5.875225 7.086116 5.359657 4.123700 28 C 7.366292 7.826469 9.445889 7.697776 5.979906 29 C 6.586619 7.140448 8.356284 6.634322 5.509398 30 C 7.548871 8.029293 9.459576 7.706727 6.310196 31 C 8.923279 9.353594 10.760043 9.011957 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836573 8.595462 6.947042 4.864009 46 H 4.570771 5.310892 6.255393 4.579368 3.716537 47 H 8.305817 8.711457 10.422775 8.680766 6.876344 48 H 7.048975 7.594087 8.615185 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827451 4.543665 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275880 9.177870 25 C 4.912168 4.342335 7.250504 5.585154 5.076781 26 C 9.127199 9.158426 2.511253 10.494133 10.525077 27 C 8.140902 7.606728 2.482740 9.439731 8.975038 28 C 10.326639 10.156587 3.780624 11.685511 11.535637 29 C 9.462345 8.776047 3.762771 10.744369 10.134179 30 C 10.482939 9.991067 4.273865 11.805223 11.364137 31 C 11.829579 11.210140 5.702428 13.137340 12.573368 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569470 4.994499 36 H 3.348453 3.009596 5.347763 4.130451 3.848968 37 H 4.528414 4.636723 4.297045 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102330 4.405329 5.371419 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892561 7.953094 6.368143 5.533623 45 H 9.240649 9.541345 2.745902 10.611869 10.883765 46 H 7.390986 6.660394 2.670816 8.642611 8.014200 47 H 11.251052 11.180447 4.655795 12.619622 12.559113 48 H 9.810315 8.867547 4.630082 11.036486 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822912 2.538639 9.811932 0.000000 25 C 2.090977 7.663043 5.632903 7.946343 0.000000 26 C 8.830644 3.025702 11.106256 1.403773 9.025283 27 C 8.031083 3.778099 9.783538 1.403212 7.805844 28 C 9.876371 4.409680 12.213744 2.425948 9.857852 29 C 9.165557 4.960028 11.018938 2.426825 8.749830 30 C 10.033493 5.219238 12.179914 2.803774 9.736781 31 C 11.262197 6.624175 13.451619 4.232355 10.816391 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824959 6.132055 4.663232 3.871271 34 H 2.646829 4.614798 5.108141 6.064805 4.137726 35 H 6.410499 4.871160 5.727890 4.901403 6.527614 36 H 6.153627 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633988 5.933047 5.355802 7.593166 38 H 3.677171 5.671236 5.124639 5.634722 3.139006 39 H 4.687873 7.285995 3.372942 7.434720 4.277022 40 H 5.057938 8.515102 2.162728 9.989809 6.336209 41 H 5.779427 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175635 8.212559 3.150593 43 H 7.615049 1.080595 9.826142 2.948870 8.471600 44 H 3.136721 8.480731 6.223408 8.507920 1.081489 45 H 8.950187 2.727994 11.343155 2.165823 9.370926 46 H 7.464028 4.044412 8.887657 2.147325 7.138166 47 H 10.707010 5.068363 13.198931 3.408810 10.747331 48 H 9.519442 5.902180 11.178834 3.409979 8.883704 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709266 5.018237 6.821879 6.252938 7.061935 34 H 7.066424 6.556449 8.293557 7.862289 8.651143 35 H 6.254620 4.670148 7.192382 5.859896 7.028217 36 H 7.706289 6.351247 8.763595 7.593666 8.719456 37 H 6.540804 5.517310 7.632631 6.772113 7.738329 38 H 6.935350 5.327413 7.797735 6.402674 7.570089 39 H 8.812974 7.053312 9.703390 8.130293 9.404398 40 H 11.149513 10.261395 12.389635 11.593480 12.598812 41 H 11.224033 9.516264 12.161632 10.597837 11.881630 42 H 9.152961 8.578532 10.278507 9.768728 10.564569 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584322 8.219559 10.304756 9.043005 10.060132 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381628 3.252018 0.000000 34 H 10.014238 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473907 4.854753 4.877653 1.774137 38 H 8.739849 4.034339 2.600868 3.460905 3.492481 39 H 10.554822 4.319097 4.530184 4.581186 3.546100 40 H 13.957614 4.494126 6.149624 4.650798 6.438539 41 H 13.028015 5.806058 6.602122 6.116136 5.556534 42 H 11.839109 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667336 5.397664 5.926732 44 H 11.043155 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844874 5.869356 7.053071 6.735444 46 H 4.596605 5.573739 4.579871 6.083537 3.784462 47 H 2.676157 8.956405 7.686185 9.113840 8.220988 48 H 2.676175 8.048882 6.773212 8.408149 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701335 43 H 6.815379 5.592312 6.667699 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661384 7.154446 45 H 8.031093 6.780907 7.434436 9.307921 11.178507 46 H 5.501882 4.871614 4.463116 6.051670 9.516056 47 H 9.757545 8.561723 8.811083 10.753988 13.285800 48 H 7.827131 7.163646 6.518291 8.116590 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610418 0.000000 44 H 5.807393 4.167790 9.291556 0.000000 45 H 11.655235 9.150315 2.249898 10.011734 0.000000 46 H 8.507521 8.072102 4.798737 7.528622 4.298429 47 H 13.207483 11.062062 4.700786 11.199819 2.451540 48 H 10.549779 10.209339 6.348171 9.061962 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364243516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2654. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2528 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2654. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3067 361. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000003172 -0.000002154 2 9 0.000000313 -0.000002329 -0.000000762 3 9 -0.000000141 0.000001405 -0.000000193 4 8 -0.000000211 0.000001487 0.000000635 5 7 0.000000035 -0.000001007 0.000002829 6 7 -0.000000144 -0.000000324 -0.000001220 7 7 -0.000000184 0.000000420 0.000003771 8 7 -0.000000145 -0.000001111 0.000005338 9 7 -0.000000370 0.000002424 -0.000000007 10 6 0.000000049 0.000000113 0.000000070 11 6 0.000000235 -0.000000441 -0.000001558 12 6 0.000000166 -0.000001374 0.000001329 13 6 -0.000000045 0.000000427 -0.000000045 14 6 -0.000000008 0.000001101 -0.000002865 15 6 0.000000313 -0.000000974 -0.000001788 16 6 0.000000142 -0.000000798 -0.000000336 17 6 -0.000000319 0.000001988 0.000000287 18 6 0.000000197 -0.000001154 -0.000001723 19 6 0.000000062 -0.000000506 -0.000000447 20 6 -0.000000238 0.000002347 0.000000308 21 6 0.000000010 -0.000001831 0.000003902 22 6 0.000000461 -0.000002802 -0.000001762 23 6 -0.000000176 0.000001103 -0.000000252 24 6 0.000000163 -0.000000426 -0.000001160 25 6 -0.000000120 0.000000112 0.000005119 26 6 0.000000193 -0.000001358 -0.000001280 27 6 -0.000000157 0.000001228 -0.000000729 28 6 0.000000083 -0.000000669 -0.000000839 29 6 -0.000000363 0.000001982 -0.000000518 30 6 -0.000000223 0.000001029 -0.000000566 31 6 0.000000104 0.000001927 -0.000000409 32 1 0.000000239 -0.000001340 -0.000002148 33 1 0.000000086 -0.000001501 0.000001433 34 1 0.000000255 -0.000002508 0.000000891 35 1 -0.000000171 0.000002061 -0.000002439 36 1 -0.000000075 0.000001575 -0.000002914 37 1 0.000000061 0.000000735 -0.000004115 38 1 -0.000000258 0.000001534 0.000001802 39 1 -0.000000391 0.000002943 0.000000689 40 1 0.000000197 -0.000001475 -0.000000800 41 1 -0.000000457 0.000003561 0.000000563 42 1 0.000000219 -0.000003059 0.000003470 43 1 0.000000613 -0.000003809 -0.000001959 44 1 -0.000000386 0.000001211 0.000006082 45 1 0.000000373 -0.000002655 -0.000001646 46 1 -0.000000197 0.000001949 -0.000000637 47 1 0.000000249 -0.000001331 -0.000001110 48 1 -0.000000375 0.000003294 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000042 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 76 DE= 9.09D-12 DEPred=-2.16D-12 R=-4.21D+00 Trust test=-4.21D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00038 0.00213 0.00322 0.00337 0.00458 Eigenvalues --- 0.00532 0.00986 0.01204 0.01431 0.01511 Eigenvalues --- 0.01794 0.01821 0.01916 0.02063 0.02063 Eigenvalues --- 0.02127 0.02133 0.02160 0.02165 0.02175 Eigenvalues --- 0.02187 0.02189 0.02203 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02281 0.02459 Eigenvalues --- 0.02507 0.02703 0.02982 0.03856 0.04203 Eigenvalues --- 0.04761 0.04944 0.05237 0.05575 0.05601 Eigenvalues --- 0.05684 0.05913 0.06233 0.06244 0.06829 Eigenvalues --- 0.07579 0.08001 0.08849 0.09345 0.12377 Eigenvalues --- 0.13883 0.14502 0.15246 0.15939 0.15999 Eigenvalues --- 0.16006 0.16008 0.16015 0.16033 0.16053 Eigenvalues --- 0.16106 0.16116 0.16292 0.16546 0.17413 Eigenvalues --- 0.18250 0.18596 0.19642 0.20870 0.22018 Eigenvalues --- 0.22480 0.22784 0.23144 0.23693 0.23992 Eigenvalues --- 0.24248 0.24405 0.24753 0.24969 0.25005 Eigenvalues --- 0.25241 0.25774 0.25889 0.26435 0.27038 Eigenvalues --- 0.28228 0.29382 0.29642 0.30771 0.31972 Eigenvalues --- 0.32353 0.33220 0.33496 0.34377 0.34452 Eigenvalues --- 0.34541 0.34548 0.34736 0.34906 0.35195 Eigenvalues --- 0.35407 0.35441 0.35475 0.35492 0.35538 Eigenvalues --- 0.35594 0.35663 0.35920 0.36026 0.36312 Eigenvalues --- 0.38363 0.41273 0.41736 0.42269 0.42487 Eigenvalues --- 0.42877 0.43377 0.43969 0.45612 0.46020 Eigenvalues --- 0.46795 0.46937 0.47285 0.47593 0.47791 Eigenvalues --- 0.47938 0.48487 0.49990 0.52060 0.52196 Eigenvalues --- 0.53239 0.55385 0.55895 0.58156 0.61496 Eigenvalues --- 0.61981 0.65894 1.26555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.14029086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34837 0.65163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30697 -0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.333430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715031 2.562909 2 9 0 -3.569148 -1.141897 1.732311 3 9 0 -7.010464 -1.112033 -1.437635 4 8 0 -0.873475 0.289535 -1.258815 5 7 0 -2.130167 2.040755 0.730046 6 7 0 1.550133 -1.017924 0.230148 7 7 0 -1.822773 2.742869 -0.383024 8 7 0 -3.484079 3.761738 0.750035 9 7 0 8.660244 0.931234 -1.670437 10 6 0 -1.561192 -0.210092 -0.138940 11 6 0 -0.886810 -1.562550 0.256366 12 6 0 -1.437748 0.801626 1.025189 13 6 0 -3.038172 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940380 15 6 0 0.478308 -1.383652 0.866439 16 6 0 -3.968969 -0.907080 0.462163 17 6 0 -3.519357 -0.243079 -1.770075 18 6 0 2.652042 -0.968851 1.055482 19 6 0 -5.304213 -1.134361 0.171253 20 6 0 -4.851049 -0.457117 -2.113413 21 6 0 -3.121551 2.659962 1.389443 22 6 0 2.404129 -1.316490 2.361230 23 6 0 -5.722499 -0.899731 -1.130326 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.665000 3.762549 -0.327546 26 6 0 5.114084 -0.524592 1.273150 27 6 0 4.033029 -0.209958 -0.863099 28 6 0 6.325903 -0.140912 0.723250 29 6 0 5.239905 0.175360 -1.424880 30 6 0 6.396338 0.212344 -0.632995 31 6 0 7.644083 0.608547 -1.204833 32 1 0 -1.527239 -2.012058 1.021194 33 1 0 -0.379695 1.026517 1.181840 34 1 0 -1.858876 0.401619 1.947336 35 1 0 -0.152152 -2.101166 -1.710368 36 1 0 -1.796912 -2.678396 -1.369969 37 1 0 -0.404151 -3.480201 -0.623022 38 1 0 -1.071869 1.244846 -1.315707 39 1 0 -2.815570 0.094685 -2.522315 40 1 0 -5.989142 -1.481725 0.935486 41 1 0 -5.210960 -0.286986 -3.121833 42 1 0 -3.534990 2.283539 2.314780 43 1 0 3.087244 -1.361422 3.197304 44 1 0 -2.679236 4.528695 -1.090721 45 1 0 5.081677 -0.795693 2.323104 46 1 0 3.134192 -0.240109 -1.468350 47 1 0 7.219919 -0.113448 1.336943 48 1 0 5.293151 0.448471 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336563 8.722051 3.130549 4.811447 7 N 5.931090 4.755615 6.548634 2.772548 1.351436 8 N 7.156877 5.001774 6.401167 4.786118 2.189809 9 N 9.352730 12.862138 15.805069 9.564152 11.109739 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082247 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839913 3.023834 4.306891 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260292 9.979988 4.400997 5.659784 19 C 6.536649 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959649 3.843440 6.110971 4.205477 1.342037 22 C 1.712012 6.008832 10.154198 5.140693 5.872962 23 C 7.497747 3.590300 1.341031 4.994386 5.001229 24 C 3.979156 7.641261 11.141069 5.200818 6.618312 25 C 7.073223 5.395746 6.623964 4.017294 2.090244 26 C 4.702503 8.717248 12.437769 6.551680 7.704228 27 C 4.977127 8.086889 11.095160 4.947714 6.751948 28 C 6.077594 9.996610 13.545154 7.479633 8.732974 29 C 6.294650 9.449997 12.317836 6.116702 7.901985 30 C 6.767109 10.331483 13.496064 7.297108 8.826225 31 C 8.191692 11.722945 14.757044 8.523702 10.066327 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271519 3.895851 7.443262 2.596875 2.072908 34 H 3.416539 2.313808 6.347285 3.356036 2.059651 35 H 4.384794 4.944502 6.934639 2.537648 5.198430 36 H 4.784303 3.889190 5.444189 3.110258 5.176052 37 H 3.821165 4.586117 7.065068 3.851676 5.940613 38 H 5.208540 4.606882 6.390356 0.977352 2.436918 39 H 6.469771 4.494314 4.497759 2.325109 3.851599 40 H 6.938155 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755732 5.454047 42 H 5.867143 3.474772 6.139173 4.881628 2.131632 43 H 2.446142 6.819234 11.113441 6.186271 6.699518 44 H 8.006402 6.396645 7.120232 4.610803 3.131536 45 H 4.433271 8.677884 12.667404 7.033613 7.911635 46 H 4.909591 7.482795 10.182104 4.047941 6.144002 47 H 6.775666 10.845183 14.532696 8.509018 9.614209 48 H 7.118505 9.937711 12.445362 6.287121 8.240354 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613482 10.716021 12.702559 0.000000 10 C 3.235608 2.974555 4.501467 10.398358 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587518 2.428937 3.609078 10.452398 1.547258 13 C 4.676025 3.424880 4.416609 11.840967 1.535096 14 C 3.026138 5.383526 7.029941 10.099626 2.553896 15 C 1.299012 4.887158 6.495314 8.873472 2.558825 16 C 5.525089 4.317711 4.702750 12.939258 2.577695 17 C 5.504635 3.703808 4.731888 12.236487 2.548745 18 C 1.377602 5.989168 7.753951 6.865817 4.444513 19 C 6.855588 5.240282 5.255442 14.236030 3.867907 20 C 6.839730 4.733351 5.278891 13.589657 3.844831 21 C 6.057676 2.198940 1.324455 12.294797 3.606644 22 C 2.315159 6.471169 7.940739 7.774675 4.816506 23 C 7.399732 5.388400 5.502325 14.508875 4.333005 24 C 2.454786 6.709731 8.604545 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750781 4.127449 26 C 3.746061 7.844692 9.621573 4.833155 6.830242 27 C 2.830684 6.575719 8.653525 4.833759 5.640897 28 C 4.880602 8.714411 10.557800 3.511179 7.934382 29 C 4.216333 7.586765 9.679890 3.511461 6.932325 30 C 5.073882 8.603478 10.589315 2.591980 7.984035 31 C 6.468447 9.739203 11.730308 1.163398 9.302870 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968113 2.734436 4.159939 9.479718 2.160925 34 H 4.072491 3.303534 3.919849 11.136456 2.194391 35 H 2.799426 5.293155 7.178368 9.319622 2.833891 36 H 4.064511 5.510431 6.986865 11.066699 2.768307 37 H 3.257289 6.387229 7.988550 10.135141 3.502384 38 H 3.792716 1.917766 4.052258 9.743624 1.934183 39 H 5.279519 3.546137 4.960087 11.537756 2.710504 40 H 7.586388 6.078182 5.814090 15.073743 4.730559 41 H 7.581716 5.306684 5.862222 14.000032 4.714273 42 H 6.411227 3.228129 2.153158 12.900946 4.016816 43 H 3.359274 7.332955 8.684364 7.746580 5.836441 44 H 7.099102 2.103221 2.150437 11.910566 4.961050 45 H 4.111163 8.216812 9.829390 5.633541 7.108607 46 H 2.449313 5.886221 8.045963 5.652444 4.880047 47 H 5.847182 9.637796 11.398995 3.494314 8.904800 48 H 4.844582 7.763411 9.920101 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456668 5.914870 4.280827 2.221017 19 C 4.438924 4.407585 2.451916 4.835175 5.829492 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439056 22 C 3.914240 4.586004 6.197327 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178838 6.532324 24 C 4.942787 5.582774 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689307 8.338095 6.625600 4.732210 27 C 5.223746 5.875231 7.086114 5.359656 4.123700 28 C 7.366292 7.826482 9.445892 7.697771 5.979906 29 C 6.586619 7.140455 8.356283 6.634320 5.509398 30 C 7.548870 8.029304 9.459577 7.706723 6.310196 31 C 8.923278 9.353605 10.760043 9.011953 7.720580 32 H 1.094152 2.815110 2.634554 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167457 4.190731 3.543051 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733131 3.787113 3.751508 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608563 6.468563 41 H 5.633610 5.711392 3.427791 5.397043 7.033971 42 H 5.103168 2.873593 3.943451 6.408190 5.626059 43 H 4.947997 5.465566 7.199423 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836586 8.595466 6.947036 4.864009 46 H 4.570771 5.310893 6.255389 4.579370 3.716537 47 H 8.305816 8.711472 10.422778 8.680760 6.876344 48 H 7.048975 7.594092 8.615182 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647829 6.826176 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781766 4.309112 6.827458 4.543665 4.997734 22 C 6.662615 7.301203 1.373788 8.015466 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809668 1.470285 9.275881 9.177868 25 C 4.912170 4.342335 7.250507 5.585156 5.076782 26 C 9.127203 9.158426 2.511253 10.494136 10.525076 27 C 8.140901 7.606723 2.482740 9.439730 8.975033 28 C 10.326644 10.156586 3.780623 11.685514 11.535636 29 C 9.462345 8.776043 3.762771 10.744368 10.134173 30 C 10.482942 9.991064 4.273865 11.805224 11.364133 31 C 11.829581 11.210137 5.702428 13.137341 12.573364 32 H 2.737798 3.858627 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631651 5.471888 5.749163 34 H 2.893255 4.122132 4.798122 4.169418 5.116659 35 H 4.551244 3.846312 4.098239 5.569465 4.994494 36 H 3.348447 3.009596 5.347761 4.130444 3.848966 37 H 4.528411 4.636722 4.297042 5.490396 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083441 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714913 4.803132 7.102340 4.405326 5.371414 43 H 7.581396 8.341026 2.220567 8.923289 9.593642 44 H 5.798493 4.892562 7.953095 6.368147 5.533625 45 H 9.240655 9.541346 2.745902 10.611874 10.883766 46 H 7.390983 6.660388 2.670816 8.642607 8.014192 47 H 11.251058 11.180447 4.655795 12.619626 12.559113 48 H 9.810313 8.867541 4.630082 11.036483 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077950 8.854758 0.000000 24 C 7.822923 2.538639 9.811932 0.000000 25 C 2.090977 7.663042 5.632904 7.946349 0.000000 26 C 8.830661 3.025702 11.106257 1.403773 9.025295 27 C 8.031089 3.778099 9.783534 1.403212 7.805846 28 C 9.876390 4.409680 12.213744 2.425948 9.857866 29 C 9.165566 4.960027 11.018934 2.426825 8.749834 30 C 10.033508 5.219238 12.179912 2.803774 9.736791 31 C 11.262213 6.624175 13.451617 4.232355 10.816403 32 H 4.950274 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663243 3.871271 34 H 2.646829 4.614804 5.108140 6.064816 4.137726 35 H 6.410498 4.871160 5.727885 4.901400 6.527614 36 H 6.153624 5.781469 4.316400 6.398545 6.582248 37 H 7.009699 4.633988 5.933044 5.355797 7.593166 38 H 3.677171 5.671232 5.124640 5.634721 3.139006 39 H 4.687869 7.285992 3.372942 7.434716 4.277021 40 H 5.057938 8.515107 2.162728 9.989812 6.336212 41 H 5.779424 9.439991 2.145514 9.850575 5.539736 42 H 1.081145 6.945178 5.175631 8.212572 3.150593 43 H 7.615052 1.080595 9.826145 2.948870 8.471597 44 H 3.136721 8.480728 6.223410 8.507924 1.081489 45 H 8.950208 2.727994 11.343158 2.165823 9.370941 46 H 7.464028 4.044412 8.887651 2.147325 7.138161 47 H 10.707033 5.068363 13.198933 3.408810 10.747348 48 H 9.519448 5.902180 11.178828 3.409979 8.883705 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709280 5.018245 6.821894 6.252948 7.061948 34 H 7.066439 6.556457 8.293572 7.862298 8.651155 35 H 6.254614 4.670147 7.192377 5.859894 7.028213 36 H 7.706284 6.351246 8.763591 7.593664 8.719453 37 H 6.540796 5.517309 7.632622 6.772110 7.738322 38 H 6.935352 5.327410 7.797737 6.402673 7.570091 39 H 8.812972 7.053305 9.703387 8.130286 9.404394 40 H 11.149518 10.261395 12.389640 11.593480 12.598814 41 H 11.224030 9.516257 12.161628 10.597830 11.881624 42 H 9.152981 8.578541 10.278528 9.768739 10.564587 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584332 8.219559 10.304768 9.043008 10.060141 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381642 3.252016 0.000000 34 H 10.014251 2.606446 1.778893 0.000000 35 H 8.269183 3.059450 4.266034 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527123 1.776036 37 H 9.046018 2.473907 4.854754 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492482 39 H 10.554817 4.319100 4.530184 4.581185 3.546099 40 H 13.957616 4.494128 6.149624 4.650798 6.438533 41 H 13.028008 5.806061 6.602122 6.116135 5.556529 42 H 11.839128 4.914935 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667335 5.397670 5.926732 44 H 11.043165 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869371 7.053087 6.735438 46 H 4.596605 5.573739 4.579874 6.083540 3.784463 47 H 2.676157 8.956405 7.686202 9.113857 8.220982 48 H 2.676175 8.048882 6.773220 8.408156 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171048 4.711907 2.412315 0.000000 40 H 4.931728 6.133106 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420209 7.187039 4.508468 5.357810 4.701333 43 H 6.815379 5.592312 6.667693 8.347306 9.354736 44 H 7.266267 8.338895 3.663047 4.661383 7.154450 45 H 8.031087 6.780896 7.434439 9.307920 11.178514 46 H 5.501883 4.871616 4.463109 6.051661 9.516053 47 H 9.757539 8.561713 8.811088 10.753986 13.285806 48 H 7.827131 7.163645 6.518288 8.116582 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485518 7.610425 0.000000 44 H 5.807394 4.167790 9.291551 0.000000 45 H 11.655235 9.150339 2.249898 10.011747 0.000000 46 H 8.507512 8.072104 4.798737 7.528615 4.298429 47 H 13.207480 11.062087 4.700786 11.199835 2.451540 48 H 10.549769 10.209346 6.348170 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362547854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1201 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003137 -0.000002075 2 9 0.000000313 -0.000002325 -0.000000764 3 9 -0.000000172 0.000001409 -0.000000208 4 8 -0.000000191 0.000001477 0.000000587 5 7 -0.000000021 -0.000001087 0.000003060 6 7 0.000000251 -0.000000169 -0.000001464 7 7 -0.000000177 0.000000340 0.000003732 8 7 -0.000000003 -0.000001146 0.000005235 9 7 -0.000000246 0.000002471 -0.000000054 10 6 -0.000000048 0.000000062 0.000000089 11 6 0.000000032 -0.000000365 -0.000001749 12 6 0.000000090 -0.000001353 0.000001303 13 6 -0.000000058 0.000000398 0.000000060 14 6 -0.000000032 0.000001086 -0.000002857 15 6 0.000000101 -0.000001115 -0.000001570 16 6 0.000000081 -0.000000783 -0.000000449 17 6 -0.000000221 0.000001982 0.000000370 18 6 0.000000201 -0.000001231 -0.000001319 19 6 0.000000109 -0.000000477 -0.000000503 20 6 -0.000000333 0.000002338 0.000000265 21 6 0.000000104 -0.000001849 0.000003795 22 6 0.000000401 -0.000002807 -0.000001936 23 6 -0.000000109 0.000001081 -0.000000070 24 6 0.000000063 -0.000000449 -0.000001174 25 6 -0.000000332 0.000000342 0.000005178 26 6 0.000000216 -0.000001347 -0.000001300 27 6 -0.000000102 0.000001236 -0.000000745 28 6 0.000000140 -0.000000580 -0.000001096 29 6 -0.000000146 0.000001990 -0.000000419 30 6 -0.000000047 0.000001082 -0.000000593 31 6 -0.000000393 0.000001766 -0.000000202 32 1 0.000000253 -0.000001362 -0.000002121 33 1 0.000000156 -0.000001494 0.000001440 34 1 0.000000275 -0.000002513 0.000000889 35 1 -0.000000145 0.000002082 -0.000002456 36 1 -0.000000077 0.000001577 -0.000002908 37 1 0.000000080 0.000000713 -0.000004101 38 1 -0.000000260 0.000001551 0.000001808 39 1 -0.000000375 0.000002945 0.000000635 40 1 0.000000215 -0.000001458 -0.000000821 41 1 -0.000000455 0.000003568 0.000000529 42 1 0.000000249 -0.000003046 0.000003451 43 1 0.000000495 -0.000003813 -0.000002071 44 1 -0.000000376 0.000001168 0.000006097 45 1 0.000000388 -0.000002635 -0.000001617 46 1 -0.000000220 0.000001928 -0.000000657 47 1 0.000000181 -0.000001319 -0.000001104 48 1 -0.000000404 0.000003269 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001648 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 0.000000026 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 16 17 18 19 20 21 22 23 24 25 26 27 28 77 DE= 2.68D-11 DEPred=-4.33D-12 R=-6.19D+00 Trust test=-6.19D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00035 0.00226 0.00301 0.00345 0.00453 Eigenvalues --- 0.00544 0.00993 0.01240 0.01420 0.01509 Eigenvalues --- 0.01797 0.01828 0.01908 0.02062 0.02064 Eigenvalues --- 0.02127 0.02132 0.02159 0.02166 0.02176 Eigenvalues --- 0.02188 0.02191 0.02204 0.02212 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02284 0.02456 Eigenvalues --- 0.02506 0.02709 0.02977 0.03861 0.04267 Eigenvalues --- 0.04777 0.04952 0.05220 0.05576 0.05602 Eigenvalues --- 0.05684 0.05908 0.06247 0.06253 0.06838 Eigenvalues --- 0.07554 0.08032 0.08855 0.09357 0.12382 Eigenvalues --- 0.13755 0.14715 0.15401 0.15958 0.15999 Eigenvalues --- 0.16005 0.16009 0.16016 0.16033 0.16048 Eigenvalues --- 0.16094 0.16112 0.16338 0.16579 0.17432 Eigenvalues --- 0.18213 0.18673 0.19940 0.20840 0.22041 Eigenvalues --- 0.22507 0.22861 0.23111 0.23658 0.24003 Eigenvalues --- 0.24284 0.24376 0.24746 0.24967 0.25011 Eigenvalues --- 0.25240 0.25732 0.25890 0.26434 0.27093 Eigenvalues --- 0.28241 0.29327 0.29628 0.30705 0.31740 Eigenvalues --- 0.32541 0.33279 0.33544 0.34351 0.34447 Eigenvalues --- 0.34536 0.34541 0.34736 0.34874 0.35201 Eigenvalues --- 0.35408 0.35448 0.35481 0.35496 0.35535 Eigenvalues --- 0.35601 0.35664 0.35926 0.36077 0.36281 Eigenvalues --- 0.38343 0.41354 0.41534 0.42073 0.42620 Eigenvalues --- 0.42953 0.43399 0.43848 0.45643 0.46101 Eigenvalues --- 0.46791 0.46896 0.47322 0.47562 0.47802 Eigenvalues --- 0.48104 0.48495 0.49735 0.52129 0.52330 Eigenvalues --- 0.53247 0.55351 0.55646 0.57841 0.61504 Eigenvalues --- 0.62160 0.65677 1.26768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-6.26018743D-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: 0.84763 0.15237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 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0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 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-0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.406271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715048 2.562903 2 9 0 -3.569144 -1.141890 1.732315 3 9 0 -7.010470 -1.112024 -1.437620 4 8 0 -0.873477 0.289526 -1.258823 5 7 0 -2.130157 2.040754 0.730039 6 7 0 1.550131 -1.017928 0.230146 7 7 0 -1.822768 2.742864 -0.383035 8 7 0 -3.484062 3.761742 0.750031 9 7 0 8.660238 0.931258 -1.670425 10 6 0 -1.561191 -0.210096 -0.138945 11 6 0 -0.886811 -1.562555 0.256362 12 6 0 -1.437740 0.801623 1.025182 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805409 -2.514196 -0.940384 15 6 0 0.478306 -1.383660 0.866435 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519361 -0.243083 -1.770074 18 6 0 2.652040 -0.968857 1.055481 19 6 0 -5.304214 -1.134353 0.171262 20 6 0 -4.851055 -0.457118 -2.113407 21 6 0 -3.121535 2.659966 1.389439 22 6 0 2.404127 -1.316504 2.361227 23 6 0 -5.722504 -0.899726 -1.130315 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664991 3.762547 -0.327555 26 6 0 5.114080 -0.524592 1.273153 27 6 0 4.033027 -0.209953 -0.863096 28 6 0 6.325899 -0.140907 0.723256 29 6 0 5.239902 0.175371 -1.424874 30 6 0 6.396333 0.212356 -0.632988 31 6 0 7.644078 0.608565 -1.204823 32 1 0 -1.527242 -2.012062 1.021189 33 1 0 -0.379686 1.026512 1.181828 34 1 0 -1.858866 0.401619 1.947331 35 1 0 -0.152153 -2.101173 -1.710372 36 1 0 -1.796916 -2.678400 -1.369974 37 1 0 -0.404157 -3.480208 -0.623026 38 1 0 -1.071870 1.244838 -1.315717 39 1 0 -2.815576 0.094677 -2.522317 40 1 0 -5.989142 -1.481713 0.935499 41 1 0 -5.210969 -0.286989 -3.121826 42 1 0 -3.534970 2.283548 2.314780 43 1 0 3.087242 -1.361440 3.197301 44 1 0 -2.679228 4.528691 -1.090732 45 1 0 5.081674 -0.795698 2.323106 46 1 0 3.134190 -0.240105 -1.468347 47 1 0 7.219914 -0.113442 1.336949 48 1 0 5.293147 0.448486 -2.473450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076304 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130550 4.811439 7 N 5.931098 4.755612 6.548631 2.772548 1.351436 8 N 7.156882 5.001773 6.401170 4.786119 2.189809 9 N 9.352730 12.862129 15.805072 9.564149 11.109717 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672955 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959653 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140699 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641254 11.141069 5.200819 6.618300 25 C 7.073230 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717240 12.437769 6.551682 7.704216 27 C 4.977127 8.086883 11.095163 4.947713 6.751932 28 C 6.077595 9.996602 13.545154 7.479634 8.732959 29 C 6.294650 9.449990 12.317840 6.116699 7.901966 30 C 6.767109 10.331476 13.496066 7.297107 8.826206 31 C 8.191692 11.722936 14.757046 8.523699 10.066306 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944507 6.934646 2.537646 5.198429 36 H 4.784301 3.889198 5.444195 3.110254 5.176052 37 H 3.821161 4.586122 7.065072 3.851674 5.940613 38 H 5.208547 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867144 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819227 11.113437 6.186277 6.699519 44 H 8.006410 6.396642 7.120229 4.610803 3.131536 45 H 4.433272 8.677877 12.667402 7.033616 7.911626 46 H 4.909591 7.482790 10.182108 4.047939 6.143986 47 H 6.775666 10.845174 14.532695 8.509018 9.614194 48 H 7.118505 9.937704 12.445366 6.287117 8.240334 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716002 12.702530 0.000000 10 C 3.235606 2.974555 4.501468 10.398352 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609079 10.452380 1.547258 13 C 4.676025 3.424878 4.416611 11.840964 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702751 12.939253 2.577695 17 C 5.504636 3.703807 4.731892 12.236488 2.548745 18 C 1.377602 5.989166 7.753943 6.865817 4.444512 19 C 6.855587 5.240279 5.255443 14.236027 3.867907 20 C 6.839732 4.733349 5.278895 13.589660 3.844831 21 C 6.057667 2.198939 1.324455 12.294770 3.606645 22 C 2.315159 6.471173 7.940737 7.774675 4.816507 23 C 7.399733 5.388398 5.502328 14.508876 4.333005 24 C 2.454786 6.709724 8.604531 5.395753 5.557208 25 C 6.397751 1.323696 1.353540 11.750757 4.127450 26 C 3.746061 7.844685 9.621558 4.833155 6.830240 27 C 2.830684 6.575706 8.653506 4.833759 5.640892 28 C 4.880602 8.714401 10.557780 3.511179 7.934378 29 C 4.216333 7.586748 9.679867 3.511461 6.932320 30 C 5.073881 8.603463 10.589292 2.591980 7.984030 31 C 6.468447 9.739186 11.730281 1.163398 9.302864 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968102 2.734437 4.159938 9.479696 2.160925 34 H 4.072481 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293153 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768307 37 H 3.257294 6.387227 7.988551 10.135153 3.502384 38 H 3.792716 1.917766 4.052259 9.743617 1.934183 39 H 5.279521 3.546137 4.960092 11.537759 2.710504 40 H 7.586387 6.078179 5.814090 15.073739 4.730559 41 H 7.581719 5.306683 5.862227 14.000038 4.714273 42 H 6.411216 3.228129 2.153158 12.900916 4.016818 43 H 3.359273 7.332961 8.684363 7.746580 5.836442 44 H 7.099097 2.103221 2.150437 11.910543 4.961049 45 H 4.111163 8.216808 9.829378 5.633541 7.108606 46 H 2.449312 5.886207 8.045946 5.652444 4.880043 47 H 5.847182 9.637786 11.398975 3.494314 8.904797 48 H 4.844581 7.763391 9.920076 3.495027 7.270873 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582763 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689296 8.338093 6.625603 4.732210 27 C 5.223746 5.875216 7.086113 5.359661 4.123700 28 C 7.366292 7.826469 9.445889 7.697776 5.979906 29 C 6.586619 7.140439 8.356281 6.634326 5.509398 30 C 7.548871 8.029288 9.459575 7.706729 6.310196 31 C 8.923279 9.353588 10.760040 9.011959 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836578 8.595465 6.947039 4.864009 46 H 4.570771 5.310878 6.255388 4.579375 3.716537 47 H 8.305817 8.711459 10.422776 8.680764 6.876344 48 H 7.048975 7.594075 8.615180 6.951270 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997738 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809670 1.470285 9.275879 9.177870 25 C 4.912168 4.342336 7.250503 5.585154 5.076782 26 C 9.127199 9.158427 2.511253 10.494133 10.525078 27 C 8.140899 7.606725 2.482740 9.439729 8.975036 28 C 10.326639 10.156588 3.780624 11.685510 11.535638 29 C 9.462342 8.776045 3.762771 10.744366 10.134177 30 C 10.482937 9.991066 4.273865 11.805221 11.364136 31 C 11.829577 11.210138 5.702428 13.137338 12.573367 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893255 4.122133 4.798112 4.169419 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348454 3.009596 5.347763 4.130452 3.848968 37 H 4.528415 4.636722 4.297046 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102328 4.405331 5.371421 43 H 7.581392 8.341028 2.220567 8.923285 9.593642 44 H 5.798491 4.892562 7.953093 6.368144 5.533624 45 H 9.240651 9.541348 2.745902 10.611870 10.883767 46 H 7.390981 6.660390 2.670816 8.642608 8.014196 47 H 11.251053 11.180448 4.655795 12.619622 12.559115 48 H 9.810310 8.867543 4.630082 11.036483 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822907 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632903 7.946339 0.000000 26 C 8.830645 3.025703 11.106257 1.403773 9.025285 27 C 8.031071 3.778099 9.783536 1.403212 7.805831 28 C 9.876370 4.409680 12.213744 2.425948 9.857852 29 C 9.165544 4.960028 11.018935 2.426825 8.749815 30 C 10.033485 5.219238 12.179913 2.803774 9.736772 31 C 11.262187 6.624175 13.451617 4.232355 10.816381 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824960 6.132056 4.663229 3.871271 34 H 2.646829 4.614798 5.108141 6.064802 4.137726 35 H 6.410500 4.871159 5.727892 4.901404 6.527614 36 H 6.153628 5.781469 4.316406 6.398548 6.582248 37 H 7.009700 4.633987 5.933047 5.355804 7.593166 38 H 3.677171 5.671238 5.124639 5.634721 3.139006 39 H 4.687874 7.285996 3.372942 7.434720 4.277023 40 H 5.057939 8.515102 2.162728 9.989808 6.336209 41 H 5.779429 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945170 5.175637 8.212554 3.150593 43 H 7.615049 1.080595 9.826142 2.948870 8.471601 44 H 3.136721 8.480732 6.223408 8.507916 1.081489 45 H 8.950194 2.727994 11.343157 2.165823 9.370934 46 H 7.464010 4.044412 8.887654 2.147325 7.138146 47 H 10.707012 5.068364 13.198932 3.408810 10.747334 48 H 9.519424 5.902180 11.178831 3.409979 8.883683 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709267 5.018226 6.821878 6.252928 7.061929 34 H 7.066425 6.556441 8.293556 7.862281 8.651138 35 H 6.254618 4.670152 7.192381 5.859900 7.028218 36 H 7.706288 6.351250 8.763595 7.593670 8.719458 37 H 6.540802 5.517318 7.632631 6.772120 7.738333 38 H 6.935352 5.327406 7.797735 6.402666 7.570086 39 H 8.812975 7.053309 9.703391 8.130290 9.404397 40 H 11.149513 10.261393 12.389634 11.593477 12.598811 41 H 11.224034 9.516262 12.161632 10.597836 11.881630 42 H 9.152961 8.578520 10.278505 9.768715 10.564561 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584324 8.219545 10.304756 9.042990 10.060124 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381621 3.252019 0.000000 34 H 10.014233 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739845 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319096 4.530185 4.581186 3.546101 40 H 13.957612 4.494126 6.149624 4.650798 6.438540 41 H 13.028014 5.806057 6.602122 6.116136 5.556535 42 H 11.839100 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397665 5.926731 44 H 11.043145 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844874 5.869362 7.053076 6.735440 46 H 4.596605 5.573739 4.579855 6.083525 3.784469 47 H 2.676157 8.956405 7.686187 9.113841 8.220986 48 H 2.676175 8.048882 6.773197 8.408139 6.060887 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931737 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357816 4.701336 43 H 6.815378 5.592311 6.667700 8.347309 9.354729 44 H 7.266265 8.338894 3.663047 4.661385 7.154446 45 H 8.031090 6.780902 7.434442 9.307924 11.178508 46 H 5.501887 4.871625 4.463103 6.051665 9.516053 47 H 9.757543 8.561721 8.811086 10.753990 13.285800 48 H 7.827136 7.163657 6.518279 8.116585 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610418 0.000000 44 H 5.807394 4.167790 9.291557 0.000000 45 H 11.655238 9.150321 2.249898 10.011743 0.000000 46 H 8.507518 8.072086 4.798737 7.528601 4.298429 47 H 13.207484 11.062063 4.700786 11.199823 2.451540 48 H 10.549776 10.209321 6.348170 9.061939 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365065793 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003141 -0.000002039 2 9 0.000000310 -0.000002329 -0.000000781 3 9 -0.000000151 0.000001407 -0.000000210 4 8 -0.000000187 0.000001464 0.000000606 5 7 -0.000000015 -0.000001094 0.000002993 6 7 0.000000306 -0.000000179 -0.000001482 7 7 -0.000000119 0.000000377 0.000003724 8 7 -0.000000000 -0.000001188 0.000005209 9 7 -0.000000271 0.000002454 -0.000000048 10 6 -0.000000021 0.000000120 0.000000026 11 6 0.000000051 -0.000000414 -0.000001762 12 6 0.000000099 -0.000001320 0.000001289 13 6 -0.000000039 0.000000390 0.000000095 14 6 -0.000000028 0.000001078 -0.000002861 15 6 0.000000078 -0.000001086 -0.000001563 16 6 0.000000090 -0.000000795 -0.000000383 17 6 -0.000000273 0.000001997 0.000000296 18 6 0.000000201 -0.000001232 -0.000001305 19 6 0.000000107 -0.000000484 -0.000000506 20 6 -0.000000312 0.000002341 0.000000273 21 6 0.000000037 -0.000001797 0.000003832 22 6 0.000000382 -0.000002784 -0.000001972 23 6 -0.000000130 0.000001075 -0.000000106 24 6 0.000000064 -0.000000449 -0.000001157 25 6 -0.000000337 0.000000306 0.000005228 26 6 0.000000179 -0.000001347 -0.000001299 27 6 -0.000000128 0.000001220 -0.000000705 28 6 0.000000117 -0.000000610 -0.000001011 29 6 -0.000000210 0.000001990 -0.000000465 30 6 -0.000000089 0.000001059 -0.000000589 31 6 -0.000000237 0.000001822 -0.000000265 32 1 0.000000236 -0.000001360 -0.000002100 33 1 0.000000165 -0.000001508 0.000001437 34 1 0.000000255 -0.000002533 0.000000913 35 1 -0.000000144 0.000002089 -0.000002453 36 1 -0.000000081 0.000001582 -0.000002907 37 1 0.000000078 0.000000720 -0.000004097 38 1 -0.000000271 0.000001555 0.000001818 39 1 -0.000000372 0.000002957 0.000000652 40 1 0.000000215 -0.000001467 -0.000000817 41 1 -0.000000450 0.000003567 0.000000548 42 1 0.000000232 -0.000003063 0.000003456 43 1 0.000000503 -0.000003804 -0.000002078 44 1 -0.000000366 0.000001169 0.000006099 45 1 0.000000373 -0.000002638 -0.000001640 46 1 -0.000000213 0.000001937 -0.000000662 47 1 0.000000210 -0.000001323 -0.000001105 48 1 -0.000000393 0.000003269 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001648 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 0.000000026 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 78 DE= 3.18D-12 DEPred=-1.41D-12 R=-2.26D+00 Trust test=-2.26D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00231 0.00312 0.00332 0.00470 Eigenvalues --- 0.00541 0.00986 0.01211 0.01426 0.01511 Eigenvalues --- 0.01794 0.01830 0.01916 0.02063 0.02065 Eigenvalues --- 0.02127 0.02133 0.02161 0.02167 0.02175 Eigenvalues --- 0.02188 0.02189 0.02204 0.02213 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02507 0.02716 0.02978 0.03870 0.04266 Eigenvalues --- 0.04771 0.04954 0.05234 0.05577 0.05599 Eigenvalues --- 0.05685 0.05893 0.06239 0.06264 0.06843 Eigenvalues --- 0.07546 0.07985 0.08854 0.09339 0.12402 Eigenvalues --- 0.13657 0.14635 0.15323 0.15942 0.15997 Eigenvalues --- 0.16005 0.16009 0.16016 0.16031 0.16047 Eigenvalues --- 0.16060 0.16113 0.16308 0.16582 0.17422 Eigenvalues --- 0.18304 0.18632 0.19755 0.20663 0.22025 Eigenvalues --- 0.22489 0.22802 0.23142 0.23720 0.23959 Eigenvalues --- 0.24253 0.24382 0.24763 0.24965 0.25013 Eigenvalues --- 0.25244 0.25722 0.25889 0.26392 0.27039 Eigenvalues --- 0.28243 0.29365 0.29673 0.31147 0.31638 Eigenvalues --- 0.32542 0.33329 0.33443 0.34366 0.34446 Eigenvalues --- 0.34536 0.34542 0.34736 0.34860 0.35204 Eigenvalues --- 0.35407 0.35442 0.35472 0.35494 0.35543 Eigenvalues --- 0.35599 0.35672 0.35926 0.36122 0.36256 Eigenvalues --- 0.38306 0.41301 0.41445 0.41969 0.42489 Eigenvalues --- 0.42908 0.43453 0.43819 0.45645 0.45989 Eigenvalues --- 0.46789 0.46916 0.47299 0.47556 0.47805 Eigenvalues --- 0.47996 0.48491 0.49889 0.52095 0.52460 Eigenvalues --- 0.53263 0.55331 0.55618 0.57865 0.61491 Eigenvalues --- 0.62185 0.65468 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.04420132D-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= 3.57873096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 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0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000043 0.000004 NO Predicted change in Energy=-4.875239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715006 2.562906 2 9 0 -3.569149 -1.141917 1.732301 3 9 0 -7.010460 -1.112042 -1.437650 4 8 0 -0.873478 0.289556 -1.258806 5 7 0 -2.130183 2.040753 0.730067 6 7 0 1.550138 -1.017919 0.230141 7 7 0 -1.822786 2.742881 -0.382993 8 7 0 -3.484105 3.761729 0.750066 9 7 0 8.660264 0.931180 -1.670449 10 6 0 -1.561194 -0.210083 -0.138937 11 6 0 -0.886806 -1.562541 0.256359 12 6 0 -1.437759 0.801625 1.025201 13 6 0 -3.038173 -0.457742 -0.476161 14 6 0 -0.805398 -2.514172 -0.940393 15 6 0 0.478311 -1.383641 0.866433 16 6 0 -3.968969 -0.907091 0.462155 17 6 0 -3.519357 -0.243065 -1.770076 18 6 0 2.652045 -0.968839 1.055477 19 6 0 -5.304211 -1.134376 0.171240 20 6 0 -4.851047 -0.457107 -2.113418 21 6 0 -3.121575 2.659948 1.389464 22 6 0 2.404128 -1.316465 2.361228 23 6 0 -5.722497 -0.899736 -1.130337 24 6 0 3.948673 -0.565583 0.491671 25 6 0 -2.665020 3.762555 -0.327509 26 6 0 5.114077 -0.524538 1.273160 27 6 0 4.033050 -0.210020 -0.863120 28 6 0 6.325900 -0.140872 0.723258 29 6 0 5.239930 0.175283 -1.424903 30 6 0 6.396351 0.212318 -0.633003 31 6 0 7.644100 0.608506 -1.204843 32 1 0 -1.527233 -2.012057 1.021184 33 1 0 -0.379707 1.026521 1.181857 34 1 0 -1.858888 0.401608 1.947343 35 1 0 -0.152144 -2.101141 -1.710377 36 1 0 -1.796903 -2.678378 -1.369985 37 1 0 -0.404141 -3.480185 -0.623041 38 1 0 -1.071874 1.244868 -1.315689 39 1 0 -2.815570 0.094712 -2.522311 40 1 0 -5.989140 -1.481752 0.935469 41 1 0 -5.210958 -0.286967 -3.121837 42 1 0 -3.535019 2.283512 2.314794 43 1 0 3.087242 -1.361394 3.197303 44 1 0 -2.679254 4.528710 -1.090676 45 1 0 5.081658 -0.795584 2.323128 46 1 0 3.134222 -0.240211 -1.468383 47 1 0 7.219907 -0.113367 1.336963 48 1 0 5.293188 0.448342 -2.473492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611293 4.273463 6.297540 0.000000 5 N 5.076279 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336568 8.722053 3.130554 4.811462 7 N 5.931069 4.755620 6.548641 2.772551 1.351436 8 N 7.156858 5.001776 6.401166 4.786118 2.189809 9 N 9.352730 12.862153 15.805079 9.564171 11.109787 10 C 3.861722 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841108 12 C 3.672933 2.969878 6.386138 2.407762 1.449825 13 C 5.017728 2.372201 4.139037 2.420102 2.919231 14 C 3.916048 4.082242 6.380911 2.822572 5.029199 15 C 1.749974 4.146093 7.839914 3.023833 4.306891 16 C 5.229519 1.352136 3.591926 3.738414 3.484637 17 C 6.259457 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260295 9.979989 4.400997 5.659791 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405259 4.111178 2.355560 4.136294 4.661311 21 C 5.959632 3.843441 6.110966 4.205476 1.342037 22 C 1.712012 6.008831 10.154198 5.140687 5.872953 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641268 11.141072 5.200824 6.618331 25 C 7.073202 5.395750 6.623969 4.017295 2.090244 26 C 4.702501 8.717246 12.437767 6.551673 7.704218 27 C 4.977128 8.086908 11.095172 4.947743 6.752012 28 C 6.077593 9.996613 13.545154 7.479632 8.732977 29 C 6.294650 9.450017 12.317850 6.116732 7.902053 30 C 6.767109 10.331496 13.496072 7.297123 8.826263 31 C 8.191692 11.722958 14.757053 8.523719 10.066371 32 H 2.767195 2.330719 6.076320 3.305023 4.107745 33 H 3.271498 3.895851 7.443262 2.596876 2.072908 34 H 3.416523 2.313808 6.347284 3.356037 2.059651 35 H 4.384799 4.944499 6.934638 2.537651 5.198432 36 H 4.784310 3.889183 5.444186 3.110258 5.176050 37 H 3.821180 4.586110 7.065064 3.851678 5.940613 38 H 5.208525 4.606883 6.390360 0.977352 2.436919 39 H 6.469766 4.494314 4.497759 2.325109 3.851597 40 H 6.938154 2.570367 2.609880 5.841436 5.228937 41 H 8.360947 5.195107 2.599123 4.755733 5.454046 42 H 5.867128 3.474770 6.139162 4.881626 2.131632 43 H 2.446142 6.819234 11.113440 6.186264 6.699507 44 H 8.006380 6.396650 7.120240 4.610804 3.131535 45 H 4.433269 8.677873 12.667395 7.033593 7.911593 46 H 4.909593 7.482823 10.182122 4.047992 6.144098 47 H 6.775664 10.845180 14.532693 8.509010 9.614195 48 H 7.118506 9.937738 12.445381 6.287165 8.240449 6 7 8 9 10 6 N 0.000000 7 N 5.088828 0.000000 8 N 6.961247 2.254297 0.000000 9 N 7.613483 10.716069 12.702621 0.000000 10 C 3.235615 2.974557 4.501466 10.398376 0.000000 11 C 2.497197 4.452133 5.944540 10.053744 1.562114 12 C 3.587532 2.428936 3.609078 10.452433 1.547258 13 C 4.676030 3.424885 4.416608 11.840982 1.535097 14 C 3.026131 5.383529 7.029940 10.099613 2.553897 15 C 1.299012 4.887156 6.495314 8.873472 2.558826 16 C 5.525093 4.317717 4.702751 12.939272 2.577695 17 C 5.504638 3.703813 4.731884 12.236500 2.548745 18 C 1.377602 5.989171 7.753959 6.865817 4.444516 19 C 6.855591 5.240289 5.255442 14.236042 3.867906 20 C 6.839733 4.733356 5.278887 13.589668 3.844831 21 C 6.057692 2.198940 1.324454 12.294854 3.606643 22 C 2.315159 6.471155 7.940730 7.774674 4.816502 23 C 7.399735 5.388407 5.502324 14.508886 4.333005 24 C 2.454786 6.709747 8.604567 5.395753 5.557219 25 C 6.397770 1.323696 1.353540 11.750839 4.127450 26 C 3.746062 7.844676 9.621562 4.833155 6.830238 27 C 2.830685 6.575786 8.653599 4.833758 5.640923 28 C 4.880603 8.714408 10.557804 3.511179 7.934383 29 C 4.216334 7.586837 9.679973 3.511460 6.932352 30 C 5.073882 8.603514 10.589363 2.591980 7.984050 31 C 6.468448 9.739247 11.730364 1.163398 9.302886 32 H 3.329305 4.966740 6.102414 10.940412 2.143396 33 H 2.968131 2.734433 4.159939 9.479758 2.160925 34 H 4.072505 3.303534 3.919849 11.136490 2.194391 35 H 2.799418 5.293160 7.178370 9.319607 2.833893 36 H 4.064506 5.510433 6.986862 11.066685 2.768306 37 H 3.257281 6.387231 7.988549 10.135119 3.502384 38 H 3.792722 1.917768 4.052258 9.743652 1.934182 39 H 5.279522 3.546140 4.960081 11.537769 2.710504 40 H 7.586392 6.078189 5.814093 15.073755 4.730560 41 H 7.581719 5.306690 5.862217 14.000043 4.714274 42 H 6.411243 3.228129 2.153158 12.901003 4.016813 43 H 3.359273 7.332938 8.684352 7.746578 5.836436 44 H 7.099113 2.103220 2.150437 11.910626 4.961050 45 H 4.111163 8.216761 9.829340 5.633541 7.108591 46 H 2.449314 5.886326 8.046073 5.652444 4.880089 47 H 5.847183 9.637774 11.398977 3.494314 8.904795 48 H 4.844582 7.763515 9.920218 3.495027 7.270916 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505902 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815499 4.490973 17 C 3.574602 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456675 5.914873 4.280825 2.221017 19 C 4.438923 4.407585 2.451915 4.835172 5.829493 20 C 4.749004 4.804776 2.442769 4.687727 6.175762 21 C 4.909941 2.534026 3.634212 6.128982 5.439057 22 C 3.914240 4.585997 6.197324 4.757758 2.438790 23 C 5.074065 5.089200 2.798016 5.178836 6.532325 24 C 4.942788 5.582791 7.054385 5.333760 3.585119 25 C 5.644430 3.478951 4.239369 6.575038 6.147305 26 C 6.174296 6.689301 8.338092 6.625606 4.732210 27 C 5.223747 5.875282 7.086135 5.359633 4.123701 28 C 7.366293 7.826485 9.445893 7.697773 5.979906 29 C 6.586620 7.140507 8.356305 6.634298 5.509399 30 C 7.548871 8.029333 9.459589 7.706713 6.310197 31 C 8.923279 9.353638 10.760057 9.011940 7.720581 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149900 2.577705 34 H 2.768076 1.089821 2.828882 4.236819 3.133365 35 H 2.167458 4.190733 3.543052 1.090968 2.748132 36 H 2.172180 4.239849 2.696460 1.092975 3.443038 37 H 2.164179 4.703080 4.011840 1.093115 2.718962 38 H 3.222907 2.410416 2.733134 3.787115 3.751505 39 H 3.766647 3.870780 2.131076 3.653701 4.951643 40 H 5.147964 5.092832 3.427755 5.608559 6.468564 41 H 5.633612 5.711391 3.427792 5.397045 7.033973 42 H 5.103166 2.873593 3.943445 6.408186 5.626062 43 H 4.947997 5.465557 7.199420 5.796730 3.498567 44 H 6.490817 4.461996 5.036979 7.289452 6.982577 45 H 6.362571 6.836555 8.595453 6.947053 4.864008 46 H 4.570772 5.310969 6.255421 4.579332 3.716539 47 H 8.305817 8.711462 10.422774 8.680768 6.876344 48 H 7.048976 7.594162 8.615213 6.951232 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647832 6.826177 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160892 2.425637 0.000000 21 C 3.781764 4.309107 6.827468 4.543662 4.997728 22 C 6.662615 7.301201 1.373788 8.015466 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925058 7.809672 1.470285 9.275886 9.177872 25 C 4.912174 4.342336 7.250511 5.585161 5.076784 26 C 9.127201 9.158422 2.511253 10.494134 10.525073 27 C 8.140920 7.606741 2.482740 9.439745 8.975048 28 C 10.326645 10.156587 3.780624 11.685515 11.535636 29 C 9.462365 8.776062 3.762772 10.744384 10.134190 30 C 10.482953 9.991074 4.273865 11.805233 11.364142 31 C 11.829594 11.210149 5.702428 13.137351 12.573375 32 H 2.737798 3.858629 4.307650 3.969671 4.826110 33 H 4.140003 4.492567 3.631660 5.471888 5.749163 34 H 2.893254 4.122131 4.798131 4.169417 5.116658 35 H 4.551243 3.846315 4.098235 5.569463 4.994496 36 H 3.348442 3.009596 5.347759 4.130439 3.848965 37 H 4.528406 4.636723 4.297040 5.490390 5.579892 38 H 4.023036 2.900101 4.938674 5.077838 4.220810 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657226 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714906 4.803123 7.102353 4.405317 5.371404 43 H 7.581395 8.341023 2.220566 8.923289 9.593641 44 H 5.798498 4.892565 7.953097 6.368154 5.533630 45 H 9.240644 9.541334 2.745901 10.611865 10.883756 46 H 7.391010 6.660416 2.670817 8.642630 8.014215 47 H 11.251055 11.180443 4.655795 12.619623 12.559109 48 H 9.810340 8.867569 4.630083 11.036506 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077946 8.854757 0.000000 24 C 7.822946 2.538639 9.811936 0.000000 25 C 2.090977 7.663029 5.632908 7.946368 0.000000 26 C 8.830654 3.025701 11.106255 1.403773 9.025279 27 C 8.031159 3.778099 9.783548 1.403212 7.805919 28 C 9.876397 4.409678 12.213745 2.425948 9.857865 29 C 9.165642 4.960027 11.018949 2.426825 8.749916 30 C 10.033552 5.219237 12.179921 2.803774 9.736834 31 C 11.262265 6.624174 13.451627 4.232355 10.816455 32 H 4.950271 4.211315 4.844227 5.688429 6.038185 33 H 3.198284 3.824950 6.132056 4.663263 3.871269 34 H 2.646830 4.614800 5.108139 6.064833 4.137725 35 H 6.410499 4.871161 5.727884 4.901392 6.527619 36 H 6.153619 5.781472 4.316397 6.398540 6.582249 37 H 7.009697 4.633997 5.933040 5.355789 7.593167 38 H 3.677170 5.671220 5.124643 5.634729 3.139007 39 H 4.687863 7.285989 3.372942 7.434720 4.277020 40 H 5.057936 8.515108 2.162728 9.989817 6.336218 41 H 5.779417 9.439990 2.145514 9.850579 5.539738 42 H 1.081145 6.945175 5.175620 8.212597 3.150593 43 H 7.615044 1.080595 9.826144 2.948869 8.471581 44 H 3.136720 8.480713 6.223418 8.507940 1.081489 45 H 8.950165 2.727991 11.343149 2.165823 9.370887 46 H 7.464128 4.044413 8.887672 2.147325 7.138273 47 H 10.707020 5.068362 13.198930 3.408811 10.747326 48 H 9.519551 5.902180 11.178850 3.409979 8.883823 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141229 8.078478 7.520791 8.394484 33 H 5.709272 5.018306 6.821898 6.253009 7.061983 34 H 7.066435 6.556502 8.293577 7.862346 8.651183 35 H 6.254619 4.670121 7.192377 5.859869 7.028201 36 H 7.706289 6.351225 8.763592 7.593643 8.719442 37 H 6.540808 5.517271 7.632627 6.772072 7.738305 38 H 6.935339 5.327454 7.797734 6.402719 7.570112 39 H 8.812967 7.053324 9.703387 8.130307 9.404404 40 H 11.149517 10.261409 12.389642 11.593495 12.598824 41 H 11.224027 9.516271 12.161628 10.597845 11.881633 42 H 9.152978 8.578608 10.278538 9.768812 10.564632 43 H 2.917313 4.325188 4.254348 5.325432 5.300756 44 H 9.584312 8.219633 10.304764 9.043092 10.060184 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381680 3.252013 0.000000 34 H 10.014283 2.606443 1.778893 0.000000 35 H 8.269170 3.059450 4.266037 4.749278 0.000000 36 H 9.998171 2.496877 4.716632 4.527120 1.776036 37 H 9.045997 2.473906 4.854755 4.877651 1.774137 38 H 8.739877 4.034339 2.600867 3.460904 3.492486 39 H 10.554829 4.319102 4.530183 4.581183 3.546103 40 H 13.957627 4.494127 6.149625 4.650798 6.438530 41 H 13.028018 5.806064 6.602122 6.116134 5.556532 42 H 11.839180 4.914930 3.580442 2.546762 6.846242 43 H 6.635085 5.143175 4.667323 5.397664 5.926734 44 H 11.043218 6.969127 4.766304 5.189946 7.122165 45 H 4.580846 6.844875 5.869333 7.053060 6.735452 46 H 4.596604 5.573737 4.579965 6.083606 3.784418 47 H 2.676157 8.956406 7.686191 9.113850 8.220989 48 H 2.676175 8.048880 6.773301 8.408219 6.060845 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822007 0.000000 39 H 3.171051 4.711910 2.412317 0.000000 40 H 4.931722 6.133098 6.056540 4.951063 0.000000 41 H 4.521460 6.288569 4.768721 2.498598 4.300559 42 H 6.420202 7.187035 4.508467 5.357801 4.701326 43 H 6.815383 5.592322 6.667680 8.347301 9.354737 44 H 7.266269 8.338897 3.663048 4.661384 7.154458 45 H 8.031102 6.780928 7.434406 9.307906 11.178506 46 H 5.501849 4.871555 4.463185 6.051692 9.516074 47 H 9.757546 8.561728 8.811072 10.753980 13.285804 48 H 7.827100 7.163592 6.518356 8.116612 11.943082 41 42 43 44 45 41 H 0.000000 42 H 6.242842 0.000000 43 H 10.485516 7.610421 0.000000 44 H 5.807399 4.167790 9.291532 0.000000 45 H 11.655225 9.150301 2.249893 10.011689 0.000000 46 H 8.507534 8.072198 4.798738 7.528730 4.298429 47 H 13.207476 11.062080 4.700782 11.199807 2.451540 48 H 10.549792 10.209445 6.348170 9.062086 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3355801572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3422 491. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003023 -0.000002116 2 9 0.000000330 -0.000002345 -0.000000647 3 9 -0.000000248 0.000001409 -0.000000235 4 8 -0.000000275 0.000001580 0.000000690 5 7 0.000000040 -0.000000812 0.000002965 6 7 -0.000000316 -0.000000309 -0.000001162 7 7 -0.000000532 0.000000356 0.000003805 8 7 -0.000000094 -0.000001135 0.000005145 9 7 -0.000000424 0.000002423 0.000000051 10 6 -0.000000020 -0.000000171 0.000000176 11 6 0.000000183 -0.000000275 -0.000001707 12 6 0.000000149 -0.000001486 0.000001311 13 6 0.000000054 0.000000477 0.000000021 14 6 -0.000000036 0.000001212 -0.000002723 15 6 0.000000341 -0.000001100 -0.000001946 16 6 0.000000283 -0.000000722 -0.000000515 17 6 -0.000000211 0.000001987 0.000000400 18 6 0.000000417 -0.000001002 -0.000001582 19 6 -0.000000241 -0.000000494 -0.000000722 20 6 -0.000000298 0.000002341 0.000000261 21 6 0.000000195 -0.000002119 0.000003975 22 6 0.000000358 -0.000002996 -0.000001855 23 6 0.000000044 0.000001063 0.000000069 24 6 0.000000058 -0.000000458 -0.000001231 25 6 0.000000038 0.000000377 0.000004953 26 6 0.000000128 -0.000001336 -0.000001411 27 6 -0.000000097 0.000001187 -0.000000578 28 6 0.000000096 -0.000000574 -0.000001195 29 6 -0.000000224 0.000001986 -0.000000418 30 6 -0.000000125 0.000001032 -0.000000401 31 6 0.000000022 0.000001890 -0.000000444 32 1 0.000000250 -0.000001415 -0.000002127 33 1 0.000000082 -0.000001475 0.000001426 34 1 0.000000264 -0.000002508 0.000000917 35 1 -0.000000175 0.000002041 -0.000002451 36 1 -0.000000106 0.000001537 -0.000002953 37 1 0.000000105 0.000000699 -0.000004150 38 1 -0.000000243 0.000001523 0.000001752 39 1 -0.000000425 0.000002930 0.000000615 40 1 0.000000261 -0.000001451 -0.000000786 41 1 -0.000000416 0.000003564 0.000000564 42 1 0.000000225 -0.000003055 0.000003509 43 1 0.000000594 -0.000003836 -0.000001917 44 1 -0.000000427 0.000001237 0.000006082 45 1 0.000000410 -0.000002664 -0.000001548 46 1 -0.000000237 0.000001947 -0.000000657 47 1 0.000000189 -0.000001331 -0.000001102 48 1 -0.000000385 0.000003291 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000064 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 DE= 5.46D-11 DEPred=-4.88D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00233 0.00298 0.00359 0.00466 Eigenvalues --- 0.00536 0.00988 0.01225 0.01427 0.01511 Eigenvalues --- 0.01795 0.01825 0.01910 0.02062 0.02064 Eigenvalues --- 0.02128 0.02133 0.02159 0.02166 0.02176 Eigenvalues --- 0.02189 0.02191 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02284 0.02459 Eigenvalues --- 0.02506 0.02714 0.02989 0.03859 0.04262 Eigenvalues --- 0.04777 0.04960 0.05229 0.05573 0.05602 Eigenvalues --- 0.05685 0.05912 0.06243 0.06277 0.06848 Eigenvalues --- 0.07590 0.08053 0.08837 0.09353 0.12379 Eigenvalues --- 0.13839 0.14500 0.15235 0.15950 0.16000 Eigenvalues --- 0.16006 0.16009 0.16014 0.16034 0.16048 Eigenvalues --- 0.16071 0.16115 0.16307 0.16568 0.17446 Eigenvalues --- 0.18220 0.18637 0.19695 0.20876 0.22021 Eigenvalues --- 0.22496 0.22802 0.23141 0.23686 0.23986 Eigenvalues --- 0.24240 0.24388 0.24752 0.24970 0.25009 Eigenvalues --- 0.25244 0.25749 0.25888 0.26462 0.27037 Eigenvalues --- 0.28258 0.29343 0.29687 0.30655 0.31835 Eigenvalues --- 0.32346 0.33351 0.33512 0.34353 0.34449 Eigenvalues --- 0.34536 0.34543 0.34743 0.34878 0.35213 Eigenvalues --- 0.35408 0.35452 0.35475 0.35493 0.35539 Eigenvalues --- 0.35604 0.35671 0.35929 0.36043 0.36284 Eigenvalues --- 0.38336 0.41291 0.41601 0.41955 0.42519 Eigenvalues --- 0.42877 0.43507 0.43933 0.45629 0.46065 Eigenvalues --- 0.46832 0.46946 0.47271 0.47573 0.47811 Eigenvalues --- 0.48016 0.48508 0.49875 0.52044 0.52446 Eigenvalues --- 0.53273 0.55369 0.55723 0.57969 0.61465 Eigenvalues --- 0.62096 0.65742 1.26519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.94087819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16887 0.83113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -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 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.652270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715022 2.562909 2 9 0 -3.569147 -1.141901 1.732309 3 9 0 -7.010463 -1.112038 -1.437637 4 8 0 -0.873477 0.289541 -1.258814 5 7 0 -2.130172 2.040756 0.730050 6 7 0 1.550135 -1.017922 0.230146 7 7 0 -1.822778 2.742873 -0.383018 8 7 0 -3.484088 3.761736 0.750041 9 7 0 8.660250 0.931218 -1.670439 10 6 0 -1.561193 -0.210089 -0.138940 11 6 0 -0.886808 -1.562546 0.256364 12 6 0 -1.437751 0.801627 1.025191 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805403 -2.514184 -0.940384 15 6 0 0.478309 -1.383647 0.866437 16 6 0 -3.968969 -0.907083 0.462162 17 6 0 -3.519358 -0.243077 -1.770075 18 6 0 2.652043 -0.968847 1.055481 19 6 0 -5.304212 -1.134366 0.171251 20 6 0 -4.851049 -0.457117 -2.113413 21 6 0 -3.121558 2.659959 1.389446 22 6 0 2.404128 -1.316481 2.361230 23 6 0 -5.722499 -0.899735 -1.130327 24 6 0 3.948669 -0.565584 0.491675 25 6 0 -2.665007 3.762551 -0.327539 26 6 0 5.114084 -0.524585 1.273152 27 6 0 4.033034 -0.209967 -0.863102 28 6 0 6.325905 -0.140910 0.723251 29 6 0 5.239912 0.175346 -1.424883 30 6 0 6.396342 0.212336 -0.632996 31 6 0 7.644089 0.608534 -1.204835 32 1 0 -1.527237 -2.012057 1.021191 33 1 0 -0.379698 1.026520 1.181843 34 1 0 -1.858879 0.401617 1.947337 35 1 0 -0.152150 -2.101158 -1.710371 36 1 0 -1.796909 -2.678392 -1.369973 37 1 0 -0.404146 -3.480195 -0.623027 38 1 0 -1.071872 1.244852 -1.315704 39 1 0 -2.815572 0.094691 -2.522315 40 1 0 -5.989141 -1.481733 0.935484 41 1 0 -5.210961 -0.286984 -3.121833 42 1 0 -3.534999 2.283532 2.314781 43 1 0 3.087243 -1.361412 3.197305 44 1 0 -2.679243 4.528699 -1.090712 45 1 0 5.081675 -0.795679 2.323108 46 1 0 3.134199 -0.240123 -1.468355 47 1 0 7.219919 -0.113442 1.336945 48 1 0 5.293159 0.448449 -2.473462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076293 3.633797 6.201308 2.932851 0.000000 6 N 2.562360 5.336564 8.722052 3.130552 4.811452 7 N 5.931084 4.755616 6.548636 2.772549 1.351436 8 N 7.156872 5.001774 6.401166 4.786117 2.189809 9 N 9.352730 12.862142 15.805074 9.564159 11.109754 10 C 3.861728 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369595 2.392941 3.841108 12 C 3.672945 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082246 6.380913 2.822571 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306891 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260292 9.979989 4.400999 5.659787 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405259 4.111178 2.355560 4.136293 4.661311 21 C 5.959644 3.843440 6.110969 4.205476 1.342037 22 C 1.712012 6.008830 10.154197 5.140693 5.872961 23 C 7.497745 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641262 11.141070 5.200822 6.618319 25 C 7.073217 5.395748 6.623966 4.017294 2.090244 26 C 4.702502 8.717248 12.437770 6.551682 7.704231 27 C 4.977127 8.086892 11.095164 4.947722 6.751962 28 C 6.077594 9.996611 13.545155 7.479637 8.732980 29 C 6.294650 9.450001 12.317841 6.116710 7.902001 30 C 6.767109 10.331486 13.496068 7.297114 8.826237 31 C 8.191692 11.722948 14.757048 8.523708 10.066341 32 H 2.767193 2.330721 6.076318 3.305023 4.107747 33 H 3.271514 3.895850 7.443262 2.596875 2.072908 34 H 3.416534 2.313807 6.347285 3.356036 2.059651 35 H 4.384796 4.944501 6.934638 2.537648 5.198430 36 H 4.784305 3.889189 5.444189 3.110259 5.176052 37 H 3.821170 4.586117 7.065068 3.851676 5.940613 38 H 5.208536 4.606882 6.390357 0.977352 2.436918 39 H 6.469770 4.494314 4.497759 2.325109 3.851599 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360948 5.195106 2.599123 4.755732 5.454047 42 H 5.867138 3.474771 6.139169 4.881627 2.131632 43 H 2.446142 6.819232 11.113440 6.186270 6.699515 44 H 8.006396 6.396646 7.120235 4.610803 3.131536 45 H 4.433271 8.677883 12.667403 7.033612 7.911633 46 H 4.909591 7.482800 10.182109 4.047952 6.144020 47 H 6.775666 10.845183 14.532697 8.509020 9.614213 48 H 7.118505 9.937716 12.445367 6.287132 8.240374 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961237 2.254297 0.000000 9 N 7.613482 10.716036 12.702579 0.000000 10 C 3.235611 2.974556 4.501467 10.398364 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587522 2.428937 3.609078 10.452408 1.547258 13 C 4.676027 3.424882 4.416608 11.840972 1.535096 14 C 3.026136 5.383526 7.029940 10.099622 2.553896 15 C 1.299012 4.887158 6.495314 8.873472 2.558826 16 C 5.525090 4.317713 4.702750 12.939262 2.577695 17 C 5.504637 3.703809 4.731887 12.236492 2.548745 18 C 1.377602 5.989171 7.753954 6.865817 4.444515 19 C 6.855589 5.240284 5.255441 14.236034 3.867906 20 C 6.839732 4.733353 5.278889 13.589662 3.844831 21 C 6.057681 2.198939 1.324455 12.294814 3.606643 22 C 2.315159 6.471166 7.940737 7.774675 4.816505 23 C 7.399734 5.388402 5.502324 14.508879 4.333005 24 C 2.454786 6.709738 8.604553 5.395753 5.557214 25 C 6.397762 1.323696 1.353540 11.750800 4.127450 26 C 3.746061 7.844695 9.621577 4.833155 6.830244 27 C 2.830684 6.575735 8.653541 4.833759 5.640903 28 C 4.880602 8.714417 10.557808 3.511179 7.934385 29 C 4.216333 7.586782 9.679910 3.511461 6.932332 30 C 5.073882 8.603490 10.589331 2.591980 7.984040 31 C 6.468447 9.739218 11.730326 1.163398 9.302875 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968118 2.734435 4.159939 9.479729 2.160925 34 H 4.072495 3.303534 3.919849 11.136465 2.194391 35 H 2.799425 5.293156 7.178367 9.319618 2.833891 36 H 4.064510 5.510432 6.986864 11.066695 2.768307 37 H 3.257285 6.387229 7.988550 10.135133 3.502384 38 H 3.792719 1.917767 4.052257 9.743634 1.934183 39 H 5.279521 3.546138 4.960085 11.537762 2.710504 40 H 7.586389 6.078184 5.814091 15.073746 4.730559 41 H 7.581718 5.306686 5.862220 14.000038 4.714273 42 H 6.411231 3.228129 2.153158 12.900963 4.016815 43 H 3.359273 7.332951 8.684361 7.746580 5.836439 44 H 7.099106 2.103221 2.150437 11.910586 4.961050 45 H 4.111162 8.216809 9.829388 5.633541 7.108607 46 H 2.449313 5.886241 8.045985 5.652444 4.880056 47 H 5.847182 9.637799 11.399001 3.494314 8.904802 48 H 4.844582 7.763433 9.920126 3.495027 7.270887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815502 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456670 5.914872 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835174 5.829492 20 C 4.749002 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634214 6.128983 5.439056 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178838 6.532324 24 C 4.942787 5.582780 7.054381 5.333764 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689310 8.338096 6.625599 4.732210 27 C 5.223746 5.875241 7.086119 5.359651 4.123700 28 C 7.366292 7.826486 9.445894 7.697769 5.979906 29 C 6.586619 7.140467 8.356289 6.634315 5.509398 30 C 7.548871 8.029313 9.459581 7.706720 6.310196 31 C 8.923279 9.353615 10.760048 9.011949 7.720580 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167457 4.190731 3.543051 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787113 3.751508 39 H 3.766645 3.870781 2.131077 3.653699 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468562 41 H 5.633610 5.711391 3.427791 5.397044 7.033972 42 H 5.103167 2.873593 3.943449 6.408188 5.626059 43 H 4.947997 5.465563 7.199422 5.796727 3.498567 44 H 6.490817 4.461997 5.036976 7.289450 6.982579 45 H 6.362571 6.836585 8.595466 6.947037 4.864008 46 H 4.570771 5.310907 6.255396 4.579363 3.716537 47 H 8.305816 8.711474 10.422780 8.680759 6.876344 48 H 7.048975 7.594107 8.615190 6.951257 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309110 6.827462 4.543663 4.997732 22 C 6.662614 7.301203 1.373788 8.015465 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925054 7.809670 1.470285 9.275882 9.177870 25 C 4.912171 4.342335 7.250510 5.585158 5.076783 26 C 9.127204 9.158427 2.511253 10.494137 10.525077 27 C 8.140906 7.606729 2.482740 9.439733 8.975038 28 C 10.326645 10.156589 3.780623 11.685515 11.535638 29 C 9.462350 8.776049 3.762771 10.744372 10.134179 30 C 10.482945 9.991069 4.273865 11.805227 11.364137 31 C 11.829585 11.210142 5.702428 13.137344 12.573369 32 H 2.737797 3.858627 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631654 5.471888 5.749163 34 H 2.893254 4.122132 4.798124 4.169418 5.116659 35 H 4.551244 3.846313 4.098239 5.569464 4.994494 36 H 3.348447 3.009596 5.347761 4.130443 3.848966 37 H 4.528411 4.636723 4.297040 5.490395 5.579893 38 H 4.023034 2.900099 4.938677 5.077836 4.220808 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714910 4.803129 7.102344 4.405323 5.371411 43 H 7.581394 8.341026 2.220566 8.923288 9.593642 44 H 5.798494 4.892563 7.953098 6.368149 5.533626 45 H 9.240654 9.541346 2.745902 10.611873 10.883766 46 H 7.390989 6.660394 2.670816 8.642612 8.014198 47 H 11.251058 11.180449 4.655795 12.619627 12.559115 48 H 9.810319 8.867548 4.630082 11.036489 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077949 8.854757 0.000000 24 C 7.822930 2.538639 9.811934 0.000000 25 C 2.090977 7.663040 5.632906 7.946357 0.000000 26 C 8.830665 3.025702 11.106258 1.403773 9.025298 27 C 8.031105 3.778098 9.783538 1.403212 7.805862 28 C 9.876398 4.409679 12.213746 2.425948 9.857873 29 C 9.165584 4.960027 11.018938 2.426825 8.749854 30 C 10.033522 5.219238 12.179916 2.803774 9.736806 31 C 11.262229 6.624175 13.451621 4.232355 10.816420 32 H 4.950273 4.211314 4.844224 5.688429 6.038186 33 H 3.198284 3.824957 6.132056 4.663249 3.871270 34 H 2.646830 4.614802 5.108140 6.064820 4.137726 35 H 6.410498 4.871161 5.727884 4.901399 6.527615 36 H 6.153623 5.781470 4.316400 6.398544 6.582249 37 H 7.009698 4.633989 5.933044 5.355793 7.593166 38 H 3.677170 5.671230 5.124641 5.634726 3.139006 39 H 4.687867 7.285992 3.372942 7.434719 4.277021 40 H 5.057937 8.515106 2.162728 9.989813 6.336214 41 H 5.779421 9.439991 2.145514 9.850578 5.539737 42 H 1.081145 6.945177 5.175627 8.212580 3.150593 43 H 7.615050 1.080595 9.826143 2.948869 8.471594 44 H 3.136721 8.480725 6.223413 8.507931 1.081489 45 H 8.950207 2.727993 11.343157 2.165823 9.370938 46 H 7.464047 4.044412 8.887656 2.147325 7.138182 47 H 10.707038 5.068363 13.198934 3.408810 10.747353 48 H 9.519470 5.902180 11.178834 3.409979 8.883731 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709283 5.018257 6.821899 6.252962 7.061959 34 H 7.066441 6.556466 8.293576 7.862309 8.651163 35 H 6.254615 4.670142 7.192376 5.859889 7.028210 36 H 7.706284 6.351242 8.763589 7.593660 8.719450 37 H 6.540794 5.517299 7.632619 6.772100 7.738315 38 H 6.935354 5.327421 7.797742 6.402685 7.570099 39 H 8.812974 7.053312 9.703391 8.130293 9.404399 40 H 11.149518 10.261398 12.389640 11.593483 12.598817 41 H 11.224032 9.516262 12.161631 10.597835 11.881629 42 H 9.152986 8.578555 10.278536 9.768756 10.564600 43 H 2.917315 4.325188 4.254350 5.325433 5.300757 44 H 9.584335 8.219576 10.304775 9.043028 10.060156 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381653 3.252016 0.000000 34 H 10.014260 2.606446 1.778893 0.000000 35 H 8.269180 3.059450 4.266034 4.749277 0.000000 36 H 9.998180 2.496876 4.716633 4.527123 1.776036 37 H 9.046010 2.473907 4.854754 4.877652 1.774137 38 H 8.739861 4.034339 2.600868 3.460905 3.492482 39 H 10.554823 4.319100 4.530184 4.581184 3.546099 40 H 13.957619 4.494127 6.149624 4.650798 6.438532 41 H 13.028013 5.806061 6.602122 6.116135 5.556529 42 H 11.839144 4.914934 3.580440 2.546762 6.846242 43 H 6.635086 5.143174 4.667332 5.397667 5.926733 44 H 11.043183 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869369 7.053086 6.735440 46 H 4.596605 5.573739 4.579891 6.083552 3.784456 47 H 2.676157 8.956404 7.686205 9.113860 8.220982 48 H 2.676175 8.048881 6.773236 8.408169 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171049 4.711908 2.412316 0.000000 40 H 4.931727 6.133105 6.056538 4.951063 0.000000 41 H 4.521459 6.288569 4.768719 2.498597 4.300559 42 H 6.420207 7.187038 4.508467 5.357807 4.701330 43 H 6.815380 5.592314 6.667691 8.347305 9.354734 44 H 7.266269 8.338896 3.663047 4.661384 7.154452 45 H 8.031088 6.780898 7.434437 9.307920 11.178512 46 H 5.501877 4.871604 4.463125 6.051669 9.516058 47 H 9.757539 8.561710 8.811090 10.753989 13.285806 48 H 7.827125 7.163633 6.518304 8.116591 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485518 7.610424 0.000000 44 H 5.807396 4.167790 9.291547 0.000000 45 H 11.655235 9.150338 2.249897 10.011744 0.000000 46 H 8.507518 8.072122 4.798737 7.528637 4.298429 47 H 13.207482 11.062093 4.700785 11.199839 2.451540 48 H 10.549776 10.209367 6.348170 9.061988 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360518506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2260. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2439 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003139 -0.000002182 2 9 0.000000303 -0.000002325 -0.000000763 3 9 -0.000000182 0.000001404 -0.000000205 4 8 -0.000000193 0.000001481 0.000000594 5 7 -0.000000037 -0.000000997 0.000003029 6 7 -0.000000051 -0.000000262 -0.000001322 7 7 -0.000000161 0.000000325 0.000003733 8 7 -0.000000074 -0.000001142 0.000005350 9 7 -0.000000321 0.000002437 -0.000000026 10 6 -0.000000024 0.000000040 0.000000161 11 6 0.000000119 -0.000000358 -0.000001642 12 6 0.000000131 -0.000001369 0.000001342 13 6 -0.000000091 0.000000420 -0.000000066 14 6 -0.000000005 0.000001090 -0.000002875 15 6 0.000000248 -0.000001075 -0.000001676 16 6 0.000000119 -0.000000784 -0.000000409 17 6 -0.000000215 0.000001979 0.000000398 18 6 0.000000185 -0.000001192 -0.000001535 19 6 0.000000108 -0.000000494 -0.000000453 20 6 -0.000000296 0.000002346 0.000000264 21 6 0.000000096 -0.000001934 0.000003840 22 6 0.000000419 -0.000002839 -0.000001791 23 6 -0.000000138 0.000001097 -0.000000148 24 6 0.000000132 -0.000000432 -0.000001182 25 6 -0.000000232 0.000000272 0.000005096 26 6 0.000000268 -0.000001329 -0.000001279 27 6 -0.000000100 0.000001254 -0.000000844 28 6 0.000000091 -0.000000608 -0.000000990 29 6 -0.000000225 0.000001959 -0.000000417 30 6 -0.000000096 0.000001082 -0.000000617 31 6 -0.000000216 0.000001828 -0.000000268 32 1 0.000000272 -0.000001349 -0.000002145 33 1 0.000000097 -0.000001490 0.000001430 34 1 0.000000287 -0.000002487 0.000000853 35 1 -0.000000167 0.000002064 -0.000002438 36 1 -0.000000068 0.000001575 -0.000002911 37 1 0.000000067 0.000000730 -0.000004116 38 1 -0.000000256 0.000001550 0.000001793 39 1 -0.000000385 0.000002940 0.000000655 40 1 0.000000203 -0.000001467 -0.000000811 41 1 -0.000000463 0.000003569 0.000000528 42 1 0.000000248 -0.000003019 0.000003429 43 1 0.000000571 -0.000003814 -0.000001985 44 1 -0.000000386 0.000001209 0.000006067 45 1 0.000000401 -0.000002629 -0.000001611 46 1 -0.000000205 0.000001925 -0.000000634 47 1 0.000000201 -0.000001318 -0.000001094 48 1 -0.000000400 0.000003272 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000021 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 80 DE= -9.23D-11 DEPred=-1.65D-11 R= 5.59D+00 Trust test= 5.59D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00227 0.00315 0.00346 0.00476 Eigenvalues --- 0.00541 0.00991 0.01236 0.01421 0.01509 Eigenvalues --- 0.01797 0.01831 0.01910 0.02063 0.02065 Eigenvalues --- 0.02127 0.02132 0.02161 0.02166 0.02176 Eigenvalues --- 0.02188 0.02190 0.02204 0.02212 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02458 Eigenvalues --- 0.02507 0.02722 0.02971 0.03862 0.04300 Eigenvalues --- 0.04784 0.04960 0.05228 0.05580 0.05600 Eigenvalues --- 0.05684 0.05900 0.06248 0.06291 0.06854 Eigenvalues --- 0.07571 0.08011 0.08864 0.09350 0.12409 Eigenvalues --- 0.13683 0.14711 0.15440 0.15954 0.15999 Eigenvalues --- 0.16005 0.16009 0.16015 0.16032 0.16048 Eigenvalues --- 0.16064 0.16114 0.16331 0.16607 0.17437 Eigenvalues --- 0.18266 0.18659 0.19931 0.20693 0.22039 Eigenvalues --- 0.22503 0.22839 0.23123 0.23678 0.23967 Eigenvalues --- 0.24252 0.24378 0.24759 0.24966 0.25013 Eigenvalues --- 0.25253 0.25745 0.25887 0.26427 0.27021 Eigenvalues --- 0.28257 0.29372 0.29707 0.31018 0.31716 Eigenvalues --- 0.32640 0.33310 0.33368 0.34338 0.34446 Eigenvalues --- 0.34541 0.34542 0.34745 0.34858 0.35219 Eigenvalues --- 0.35407 0.35448 0.35477 0.35496 0.35540 Eigenvalues --- 0.35603 0.35677 0.35922 0.36084 0.36287 Eigenvalues --- 0.38328 0.41299 0.41567 0.41955 0.42546 Eigenvalues --- 0.42943 0.43487 0.43869 0.45658 0.46138 Eigenvalues --- 0.46806 0.46905 0.47295 0.47582 0.47826 Eigenvalues --- 0.48092 0.48522 0.49823 0.52112 0.52506 Eigenvalues --- 0.53287 0.55335 0.55542 0.57751 0.61504 Eigenvalues --- 0.62145 0.65708 1.26634 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-5.99339709D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70005 0.29995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 -0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09628 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 0.00000 -0.00000 -0.00000 0.00707 D2 3.12089 0.00000 0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 -0.00000 0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D5 -2.80441 0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 -0.00000 0.00000 -0.00000 -0.00000 -0.72515 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-0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.305294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715041 2.562902 2 9 0 -3.569145 -1.141896 1.732312 3 9 0 -7.010469 -1.112026 -1.437626 4 8 0 -0.873478 0.289534 -1.258820 5 7 0 -2.130162 2.040753 0.730047 6 7 0 1.550133 -1.017926 0.230144 7 7 0 -1.822773 2.742867 -0.383025 8 7 0 -3.484072 3.761738 0.750042 9 7 0 8.660245 0.931240 -1.670429 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256359 12 6 0 -1.437743 0.801623 1.025186 13 6 0 -3.038173 -0.457745 -0.476159 14 6 0 -0.805407 -2.514189 -0.940389 15 6 0 0.478307 -1.383657 0.866433 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519361 -0.243078 -1.770074 18 6 0 2.652041 -0.968854 1.055479 19 6 0 -5.304213 -1.134357 0.171258 20 6 0 -4.851054 -0.457114 -2.113408 21 6 0 -3.121543 2.659961 1.389448 22 6 0 2.404127 -1.316497 2.361226 23 6 0 -5.722503 -0.899726 -1.130319 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664999 3.762548 -0.327542 26 6 0 5.114077 -0.524571 1.273157 27 6 0 4.033034 -0.209978 -0.863104 28 6 0 6.325897 -0.140890 0.723259 29 6 0 5.239911 0.175341 -1.424882 30 6 0 6.396338 0.212347 -0.632991 31 6 0 7.644084 0.608551 -1.204827 32 1 0 -1.527240 -2.012063 1.021186 33 1 0 -0.379690 1.026514 1.181834 34 1 0 -1.858869 0.401615 1.947334 35 1 0 -0.152152 -2.101164 -1.710376 36 1 0 -1.796913 -2.678394 -1.369979 37 1 0 -0.404152 -3.480202 -0.623034 38 1 0 -1.071872 1.244845 -1.315711 39 1 0 -2.815575 0.094686 -2.522316 40 1 0 -5.989142 -1.481721 0.935493 41 1 0 -5.210967 -0.286981 -3.121828 42 1 0 -3.534978 2.283538 2.314787 43 1 0 3.087241 -1.361434 3.197301 44 1 0 -2.679237 4.528695 -1.090717 45 1 0 5.081666 -0.795655 2.323115 46 1 0 3.134202 -0.240145 -1.468360 47 1 0 7.219908 -0.113409 1.336957 48 1 0 5.293161 0.448437 -2.473463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076298 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931092 4.755613 6.548631 2.772548 1.351436 8 N 7.156876 5.001772 6.401167 4.786119 2.189808 9 N 9.352730 12.862135 15.805075 9.564155 11.109734 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672949 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959647 3.843439 6.110972 4.205477 1.342037 22 C 1.712012 6.008826 10.154196 5.140696 5.872960 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618306 25 C 7.073224 5.395744 6.623961 4.017294 2.090244 26 C 4.702503 8.717239 12.437768 6.551678 7.704211 27 C 4.977127 8.086890 11.095167 4.947723 6.751956 28 C 6.077594 9.996603 13.545153 7.479632 8.732958 29 C 6.294650 9.449998 12.317844 6.116710 7.901991 30 C 6.767109 10.331480 13.496068 7.297112 8.826219 31 C 8.191692 11.722941 14.757049 8.523705 10.066321 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271522 3.895851 7.443262 2.596874 2.072908 34 H 3.416535 2.313808 6.347286 3.356036 2.059651 35 H 4.384794 4.944505 6.934644 2.537646 5.198429 36 H 4.784302 3.889196 5.444194 3.110255 5.176052 37 H 3.821165 4.586121 7.065072 3.851674 5.940613 38 H 5.208543 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755731 5.454048 42 H 5.867139 3.474772 6.139176 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186275 6.699516 44 H 8.006404 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677873 12.667399 7.033608 7.911609 46 H 4.909591 7.482801 10.182114 4.047957 6.144023 47 H 6.775666 10.845173 14.532693 8.509014 9.614186 48 H 7.118505 9.937714 12.445373 6.287133 8.240368 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613482 10.716019 12.702552 0.000000 10 C 3.235608 2.974555 4.501468 10.398358 0.000000 11 C 2.497197 4.452132 5.944540 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452392 1.547258 13 C 4.676026 3.424878 4.416609 11.840969 1.535096 14 C 3.026139 5.383524 7.029941 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317708 4.702749 12.939258 2.577695 17 C 5.504637 3.703806 4.731890 12.236492 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240279 5.255441 14.236031 3.867906 20 C 6.839733 4.733349 5.278892 13.589663 3.844831 21 C 6.057672 2.198939 1.324455 12.294789 3.606645 22 C 2.315159 6.471170 7.940735 7.774675 4.816506 23 C 7.399734 5.388397 5.502325 14.508879 4.333005 24 C 2.454786 6.709730 8.604539 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750778 4.127449 26 C 3.746062 7.844679 9.621552 4.833155 6.830237 27 C 2.830684 6.575732 8.653534 4.833759 5.640902 28 C 4.880603 8.714399 10.557780 3.511179 7.934378 29 C 4.216333 7.586776 9.679898 3.511461 6.932330 30 C 5.073882 8.603476 10.589309 2.591980 7.984035 31 C 6.468447 9.739202 11.730301 1.163398 9.302870 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968107 2.734437 4.159939 9.479709 2.160925 34 H 4.072485 3.303534 3.919849 11.136448 2.194391 35 H 2.799428 5.293153 7.178368 9.319625 2.833891 36 H 4.064513 5.510429 6.986866 11.066701 2.768307 37 H 3.257291 6.387228 7.988550 10.135144 3.502384 38 H 3.792718 1.917766 4.052259 9.743627 1.934183 39 H 5.279522 3.546136 4.960089 11.537763 2.710504 40 H 7.586388 6.078179 5.814089 15.073743 4.730559 41 H 7.581719 5.306682 5.862224 14.000040 4.714273 42 H 6.411221 3.228129 2.153158 12.900935 4.016817 43 H 3.359273 7.332957 8.684361 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910566 4.961049 45 H 4.111163 8.216789 9.829357 5.633541 7.108599 46 H 2.449313 5.886248 8.045988 5.652444 4.880058 47 H 5.847183 9.637777 11.398966 3.494314 8.904794 48 H 4.844582 7.763431 9.920119 3.495027 7.270887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689292 8.338091 6.625606 4.732210 27 C 5.223746 5.875235 7.086120 5.359653 4.123700 28 C 7.366293 7.826468 9.445889 7.697777 5.979906 29 C 6.586620 7.140457 8.356288 6.634318 5.509398 30 C 7.548871 8.029298 9.459578 7.706725 6.310197 31 C 8.923279 9.353599 10.760045 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465563 7.199421 5.796726 3.498568 44 H 6.490816 4.461997 5.036973 7.289448 6.982580 45 H 6.362572 6.836565 8.595459 6.947046 4.864009 46 H 4.570771 5.310907 6.255400 4.579361 3.716537 47 H 8.305817 8.711453 10.422773 8.680768 6.876344 48 H 7.048975 7.594100 8.615191 6.951258 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827452 4.543665 4.997736 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809671 1.470285 9.275880 9.177871 25 C 4.912167 4.342335 7.250505 5.585153 5.076781 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140905 7.606731 2.482740 9.439734 8.975041 28 C 10.326639 10.156587 3.780624 11.685511 11.535637 29 C 9.462349 8.776051 3.762771 10.744372 10.134182 30 C 10.482941 9.991068 4.273865 11.805225 11.364138 31 C 11.829581 11.210142 5.702428 13.137342 12.573370 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846315 4.098241 5.569470 4.994498 36 H 3.348453 3.009596 5.347763 4.130450 3.848968 37 H 4.528414 4.636723 4.297044 5.490399 5.579894 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102332 4.405328 5.371419 43 H 7.581392 8.341026 2.220567 8.923285 9.593642 44 H 5.798490 4.892560 7.953095 6.368143 5.533622 45 H 9.240646 9.541342 2.745902 10.611867 10.883763 46 H 7.390991 6.660400 2.670816 8.642616 8.014204 47 H 11.251051 11.180445 4.655795 12.619620 12.559112 48 H 9.810320 8.867552 4.630082 11.036491 10.190915 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822915 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632902 7.946347 0.000000 26 C 8.830640 3.025702 11.106255 1.403773 9.025278 27 C 8.031096 3.778099 9.783540 1.403212 7.805859 28 C 9.876370 4.409680 12.213743 2.425948 9.857851 29 C 9.165571 4.960028 11.018941 2.426825 8.749846 30 C 10.033500 5.219238 12.179915 2.803774 9.736788 31 C 11.262205 6.624175 13.451620 4.232355 10.816400 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824957 6.132055 4.663235 3.871271 34 H 2.646829 4.614797 5.108141 6.064807 4.137726 35 H 6.410499 4.871161 5.727890 4.901403 6.527614 36 H 6.153626 5.781470 4.316405 6.398547 6.582248 37 H 7.009700 4.633989 5.933047 5.355800 7.593166 38 H 3.677171 5.671235 5.124639 5.634723 3.139006 39 H 4.687872 7.285994 3.372942 7.434721 4.277022 40 H 5.057937 8.515102 2.162728 9.989810 6.336209 41 H 5.779426 9.439991 2.145514 9.850579 5.539736 42 H 1.081145 6.945169 5.175634 8.212562 3.150593 43 H 7.615047 1.080595 9.826141 2.948870 8.471598 44 H 3.136721 8.480729 6.223407 8.507923 1.081489 45 H 8.950176 2.727994 11.343153 2.165823 9.370913 46 H 7.464048 4.044412 8.887662 2.147325 7.138189 47 H 10.707004 5.068363 13.198930 3.408810 10.747325 48 H 9.519462 5.902180 11.178838 3.409979 8.883727 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709262 5.018248 6.821878 6.252949 7.061940 34 H 7.066422 6.556458 8.293556 7.862298 8.651147 35 H 6.254622 4.670144 7.192383 5.859892 7.028216 36 H 7.706290 6.351243 8.763596 7.593663 8.719455 37 H 6.540807 5.517302 7.632632 6.772105 7.738325 38 H 6.935347 5.327422 7.797733 6.402683 7.570093 39 H 8.812973 7.053315 9.703390 8.130297 9.404400 40 H 11.149512 10.261398 12.389635 11.593483 12.598814 41 H 11.224031 9.516266 12.161631 10.597840 11.881631 42 H 9.152957 8.578544 10.278506 9.768741 10.564576 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584317 8.219574 10.304754 9.043022 10.060140 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381634 3.252018 0.000000 34 H 10.014243 2.606448 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716632 4.527125 1.776036 37 H 9.046021 2.473907 4.854753 4.877653 1.774137 38 H 8.739854 4.034339 2.600868 3.460905 3.492481 39 H 10.554824 4.319097 4.530184 4.581186 3.546100 40 H 13.957616 4.494127 6.149624 4.650799 6.438538 41 H 13.028016 5.806058 6.602122 6.116136 5.556533 42 H 11.839117 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667334 5.397663 5.926733 44 H 11.043165 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844875 5.869347 7.053063 6.735448 46 H 4.596605 5.573739 4.579889 6.083550 3.784453 47 H 2.676157 8.956405 7.686181 9.113836 8.220991 48 H 2.676175 8.048881 6.773227 8.408161 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701334 43 H 6.815379 5.592313 6.667697 8.347307 9.354730 44 H 7.266266 8.338894 3.663047 4.661383 7.154446 45 H 8.031096 6.780914 7.434429 9.307918 11.178505 46 H 5.501875 4.871600 4.463132 6.051676 9.516060 47 H 9.757547 8.561726 8.811079 10.753987 13.285799 48 H 7.827126 7.163635 6.518304 8.116596 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610417 0.000000 44 H 5.807392 4.167790 9.291554 0.000000 45 H 11.655233 9.150304 2.249897 10.011721 0.000000 46 H 8.507525 8.072121 4.798737 7.528646 4.298429 47 H 13.207481 11.062056 4.700785 11.199812 2.451540 48 H 10.549783 10.209357 6.348171 9.061987 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363392464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3422 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003153 -0.000002100 2 9 0.000000296 -0.000002316 -0.000000837 3 9 -0.000000174 0.000001402 -0.000000211 4 8 -0.000000178 0.000001484 0.000000597 5 7 -0.000000133 -0.000001056 0.000003070 6 7 0.000000122 -0.000000240 -0.000001421 7 7 -0.000000055 0.000000319 0.000003713 8 7 -0.000000072 -0.000001236 0.000005361 9 7 -0.000000340 0.000002435 -0.000000021 10 6 -0.000000037 0.000000136 0.000000049 11 6 0.000000122 -0.000000444 -0.000001679 12 6 0.000000124 -0.000001330 0.000001295 13 6 -0.000000122 0.000000384 0.000000050 14 6 -0.000000031 0.000001070 -0.000002881 15 6 0.000000190 -0.000001035 -0.000001606 16 6 0.000000130 -0.000000785 -0.000000381 17 6 -0.000000218 0.000001989 0.000000367 18 6 0.000000167 -0.000001218 -0.000001438 19 6 0.000000180 -0.000000490 -0.000000414 20 6 -0.000000270 0.000002357 0.000000236 21 6 0.000000105 -0.000001805 0.000003776 22 6 0.000000420 -0.000002792 -0.000001847 23 6 -0.000000188 0.000001072 -0.000000137 24 6 0.000000118 -0.000000430 -0.000001176 25 6 -0.000000317 0.000000336 0.000005161 26 6 0.000000199 -0.000001365 -0.000001245 27 6 -0.000000125 0.000001242 -0.000000767 28 6 0.000000109 -0.000000646 -0.000000900 29 6 -0.000000299 0.000001985 -0.000000486 30 6 -0.000000192 0.000001047 -0.000000618 31 6 -0.000000028 0.000001882 -0.000000343 32 1 0.000000246 -0.000001345 -0.000002133 33 1 0.000000142 -0.000001506 0.000001437 34 1 0.000000268 -0.000002513 0.000000877 35 1 -0.000000155 0.000002079 -0.000002441 36 1 -0.000000067 0.000001580 -0.000002906 37 1 0.000000068 0.000000725 -0.000004100 38 1 -0.000000271 0.000001533 0.000001824 39 1 -0.000000384 0.000002950 0.000000656 40 1 0.000000196 -0.000001469 -0.000000823 41 1 -0.000000469 0.000003566 0.000000533 42 1 0.000000254 -0.000003032 0.000003397 43 1 0.000000540 -0.000003805 -0.000002050 44 1 -0.000000368 0.000001188 0.000006081 45 1 0.000000369 -0.000002653 -0.000001652 46 1 -0.000000208 0.000001948 -0.000000641 47 1 0.000000238 -0.000001333 -0.000001106 48 1 -0.000000384 0.000003288 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000030 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 81 DE= 5.05D-11 DEPred=-2.31D-12 R=-2.19D+01 Trust test=-2.19D+01 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00038 0.00211 0.00315 0.00335 0.00469 Eigenvalues --- 0.00535 0.00986 0.01203 0.01438 0.01512 Eigenvalues --- 0.01794 0.01826 0.01918 0.02063 0.02064 Eigenvalues --- 0.02127 0.02133 0.02160 0.02166 0.02176 Eigenvalues --- 0.02188 0.02189 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02282 0.02459 Eigenvalues --- 0.02507 0.02722 0.02986 0.03879 0.04225 Eigenvalues --- 0.04769 0.04957 0.05242 0.05576 0.05602 Eigenvalues --- 0.05687 0.05909 0.06230 0.06290 0.06843 Eigenvalues --- 0.07585 0.07991 0.08854 0.09340 0.12377 Eigenvalues --- 0.13737 0.14526 0.15258 0.15946 0.15998 Eigenvalues --- 0.16005 0.16009 0.16014 0.16035 0.16053 Eigenvalues --- 0.16058 0.16117 0.16301 0.16562 0.17437 Eigenvalues --- 0.18292 0.18604 0.19658 0.20839 0.22028 Eigenvalues --- 0.22485 0.22788 0.23185 0.23731 0.23964 Eigenvalues --- 0.24230 0.24393 0.24764 0.24970 0.25011 Eigenvalues --- 0.25247 0.25735 0.25886 0.26438 0.27046 Eigenvalues --- 0.28263 0.29385 0.29755 0.30993 0.31795 Eigenvalues --- 0.32362 0.33427 0.33552 0.34361 0.34448 Eigenvalues --- 0.34542 0.34545 0.34741 0.34877 0.35216 Eigenvalues --- 0.35406 0.35449 0.35474 0.35494 0.35538 Eigenvalues --- 0.35603 0.35678 0.35899 0.36093 0.36260 Eigenvalues --- 0.38422 0.41273 0.41736 0.42015 0.42502 Eigenvalues --- 0.42877 0.43487 0.43936 0.45630 0.46163 Eigenvalues --- 0.46814 0.46988 0.47254 0.47573 0.47817 Eigenvalues --- 0.47985 0.48535 0.49932 0.52007 0.52714 Eigenvalues --- 0.53295 0.55410 0.55801 0.58034 0.61518 Eigenvalues --- 0.62124 0.65712 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.41536900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38388 0.61612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 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0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.390462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715028 2.562906 2 9 0 -3.569146 -1.141899 1.732310 3 9 0 -7.010465 -1.112034 -1.437633 4 8 0 -0.873477 0.289539 -1.258816 5 7 0 -2.130169 2.040755 0.730049 6 7 0 1.550134 -1.017923 0.230145 7 7 0 -1.822778 2.742871 -0.383021 8 7 0 -3.484083 3.761736 0.750042 9 7 0 8.660249 0.931224 -1.670435 10 6 0 -1.561192 -0.210090 -0.138941 11 6 0 -0.886809 -1.562548 0.256362 12 6 0 -1.437748 0.801626 1.025189 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805404 -2.514186 -0.940386 15 6 0 0.478308 -1.383650 0.866436 16 6 0 -3.968968 -0.907081 0.462163 17 6 0 -3.519359 -0.243077 -1.770075 18 6 0 2.652042 -0.968849 1.055481 19 6 0 -5.304212 -1.134363 0.171253 20 6 0 -4.851051 -0.457116 -2.113412 21 6 0 -3.121553 2.659959 1.389448 22 6 0 2.404128 -1.316487 2.361229 23 6 0 -5.722500 -0.899732 -1.130324 24 6 0 3.948668 -0.565585 0.491676 25 6 0 -2.665006 3.762550 -0.327540 26 6 0 5.114082 -0.524580 1.273154 27 6 0 4.033035 -0.209971 -0.863103 28 6 0 6.325902 -0.140903 0.723254 29 6 0 5.239912 0.175344 -1.424883 30 6 0 6.396341 0.212340 -0.632994 31 6 0 7.644088 0.608540 -1.204832 32 1 0 -1.527238 -2.012059 1.021189 33 1 0 -0.379695 1.026518 1.181839 34 1 0 -1.858875 0.401617 1.947336 35 1 0 -0.152150 -2.101160 -1.710373 36 1 0 -1.796910 -2.678392 -1.369976 37 1 0 -0.404148 -3.480197 -0.623030 38 1 0 -1.071872 1.244850 -1.315707 39 1 0 -2.815573 0.094689 -2.522315 40 1 0 -5.989141 -1.481729 0.935487 41 1 0 -5.210963 -0.286983 -3.121831 42 1 0 -3.534991 2.283534 2.314784 43 1 0 3.087242 -1.361420 3.197304 44 1 0 -2.679243 4.528697 -1.090713 45 1 0 5.081672 -0.795669 2.323111 46 1 0 3.134200 -0.240131 -1.468357 47 1 0 7.219915 -0.113430 1.336950 48 1 0 5.293160 0.448444 -2.473463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076295 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130552 4.811449 7 N 5.931087 4.755614 6.548633 2.772549 1.351436 8 N 7.156873 5.001772 6.401166 4.786118 2.189808 9 N 9.352730 12.862139 15.805074 9.564158 11.109748 10 C 3.861729 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672946 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916041 4.082248 6.380914 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979988 4.401000 5.659785 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843439 6.110970 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140694 5.872960 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641260 11.141070 5.200822 6.618315 25 C 7.073220 5.395745 6.623963 4.017294 2.090244 26 C 4.702503 8.717245 12.437769 6.551681 7.704224 27 C 4.977127 8.086892 11.095165 4.947722 6.751961 28 C 6.077594 9.996608 13.545155 7.479635 8.732973 29 C 6.294650 9.450000 12.317842 6.116710 7.901998 30 C 6.767109 10.331484 13.496068 7.297114 8.826231 31 C 8.191692 11.722946 14.757049 8.523707 10.066335 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271517 3.895851 7.443262 2.596874 2.072908 34 H 3.416534 2.313808 6.347286 3.356036 2.059651 35 H 4.384795 4.944503 6.934641 2.537648 5.198430 36 H 4.784304 3.889192 5.444191 3.110257 5.176052 37 H 3.821168 4.586118 7.065069 3.851675 5.940613 38 H 5.208539 4.606881 6.390356 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867137 3.474771 6.139173 4.881628 2.131631 43 H 2.446142 6.819231 11.113439 6.186272 6.699516 44 H 8.006399 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677879 12.667401 7.033611 7.911624 46 H 4.909591 7.482801 10.182111 4.047954 6.144022 47 H 6.775666 10.845179 14.532696 8.509018 9.614204 48 H 7.118505 9.937716 12.445370 6.287132 8.240373 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613482 10.716032 12.702571 0.000000 10 C 3.235610 2.974555 4.501467 10.398362 0.000000 11 C 2.497197 4.452132 5.944540 10.053744 1.562114 12 C 3.587519 2.428937 3.609078 10.452403 1.547258 13 C 4.676027 3.424880 4.416608 11.840971 1.535096 14 C 3.026137 5.383526 7.029941 10.099624 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317710 4.702749 12.939261 2.577695 17 C 5.504637 3.703808 4.731888 12.236493 2.548745 18 C 1.377602 5.989171 7.753952 6.865817 4.444514 19 C 6.855588 5.240281 5.255440 14.236033 3.867906 20 C 6.839732 4.733350 5.278890 13.589663 3.844831 21 C 6.057678 2.198939 1.324455 12.294806 3.606644 22 C 2.315159 6.471168 7.940737 7.774675 4.816506 23 C 7.399734 5.388400 5.502324 14.508880 4.333005 24 C 2.454786 6.709736 8.604548 5.395753 5.557213 25 C 6.397760 1.323696 1.353540 11.750794 4.127450 26 C 3.746061 7.844690 9.621569 4.833155 6.830241 27 C 2.830684 6.575735 8.653540 4.833759 5.640903 28 C 4.880602 8.714412 10.557799 3.511179 7.934382 29 C 4.216333 7.586782 9.679907 3.511461 6.932332 30 C 5.073882 8.603487 10.589324 2.591980 7.984038 31 C 6.468447 9.739214 11.730318 1.163398 9.302874 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968114 2.734436 4.159939 9.479722 2.160925 34 H 4.072491 3.303534 3.919849 11.136459 2.194391 35 H 2.799425 5.293155 7.178368 9.319620 2.833892 36 H 4.064511 5.510430 6.986865 11.066697 2.768307 37 H 3.257287 6.387229 7.988550 10.135137 3.502384 38 H 3.792719 1.917767 4.052258 9.743633 1.934183 39 H 5.279521 3.546137 4.960087 11.537763 2.710504 40 H 7.586389 6.078181 5.814089 15.073745 4.730559 41 H 7.581718 5.306684 5.862222 14.000039 4.714273 42 H 6.411227 3.228129 2.153158 12.900953 4.016816 43 H 3.359273 7.332954 8.684361 7.746580 5.836440 44 H 7.099105 2.103221 2.150437 11.910582 4.961050 45 H 4.111163 8.216802 9.829377 5.633541 7.108604 46 H 2.449313 5.886245 8.045987 5.652444 4.880057 47 H 5.847182 9.637793 11.398989 3.494314 8.904799 48 H 4.844582 7.763434 9.920125 3.495027 7.270887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439055 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942788 5.582776 7.054381 5.333765 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689303 8.338094 6.625602 4.732210 27 C 5.223746 5.875239 7.086120 5.359652 4.123700 28 C 7.366292 7.826480 9.445892 7.697772 5.979906 29 C 6.586620 7.140464 8.356289 6.634316 5.509398 30 C 7.548871 8.029307 9.459580 7.706722 6.310197 31 C 8.923279 9.353610 10.760047 9.011951 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167457 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131077 3.653698 4.951644 40 H 5.147964 5.092831 3.427755 5.608564 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103167 2.873593 3.943451 6.408190 5.626058 43 H 4.947997 5.465563 7.199422 5.796727 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362571 6.836577 8.595463 6.947041 4.864009 46 H 4.570772 5.310907 6.255397 4.579362 3.716537 47 H 8.305817 8.711467 10.422778 8.680763 6.876344 48 H 7.048975 7.594105 8.615190 6.951258 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309113 6.827458 4.543664 4.997734 22 C 6.662614 7.301203 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809671 1.470285 9.275882 9.177870 25 C 4.912169 4.342335 7.250509 5.585155 5.076781 26 C 9.127202 9.158426 2.511253 10.494135 10.525077 27 C 8.140906 7.606730 2.482740 9.439734 8.975039 28 C 10.326643 10.156588 3.780624 11.685514 11.535638 29 C 9.462350 8.776050 3.762771 10.744372 10.134180 30 C 10.482944 9.991069 4.273865 11.805226 11.364138 31 C 11.829584 11.210142 5.702428 13.137343 12.573370 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631651 5.471888 5.749163 34 H 2.893255 4.122133 4.798120 4.169419 5.116660 35 H 4.551246 3.846314 4.098239 5.569467 4.994496 36 H 3.348449 3.009596 5.347762 4.130446 3.848966 37 H 4.528412 4.636722 4.297042 5.490397 5.579893 38 H 4.023033 2.900098 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714912 4.803133 7.102339 4.405325 5.371415 43 H 7.581394 8.341026 2.220567 8.923287 9.593642 44 H 5.798492 4.892561 7.953098 6.368145 5.533624 45 H 9.240651 9.541344 2.745902 10.611871 10.883765 46 H 7.390990 6.660397 2.670816 8.642614 8.014201 47 H 11.251056 11.180448 4.655795 12.619625 12.559114 48 H 9.810320 8.867550 4.630082 11.036490 10.190912 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077950 8.854756 0.000000 24 C 7.822925 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632903 7.946354 0.000000 26 C 8.830656 3.025702 11.106257 1.403773 9.025292 27 C 8.031102 3.778099 9.783539 1.403212 7.805863 28 C 9.876388 4.409680 12.213745 2.425948 9.857866 29 C 9.165580 4.960028 11.018939 2.426825 8.749853 30 C 10.033514 5.219238 12.179916 2.803774 9.736801 31 C 11.262221 6.624175 13.451621 4.232355 10.816415 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663244 3.871271 34 H 2.646829 4.614800 5.108141 6.064815 4.137726 35 H 6.410499 4.871161 5.727887 4.901400 6.527615 36 H 6.153624 5.781470 4.316402 6.398545 6.582248 37 H 7.009699 4.633989 5.933044 5.355796 7.593166 38 H 3.677171 5.671233 5.124640 5.634726 3.139006 39 H 4.687870 7.285993 3.372942 7.434720 4.277021 40 H 5.057936 8.515104 2.162728 9.989812 6.336210 41 H 5.779424 9.439991 2.145514 9.850578 5.539736 42 H 1.081145 6.945173 5.175631 8.212573 3.150593 43 H 7.615049 1.080595 9.826143 2.948869 8.471596 44 H 3.136721 8.480727 6.223409 8.507930 1.081489 45 H 8.950195 2.727993 11.343156 2.165823 9.370930 46 H 7.464048 4.044412 8.887659 2.147325 7.138186 47 H 10.707026 5.068363 13.198933 3.408811 10.747344 48 H 9.519468 5.902180 11.178836 3.409979 8.883732 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709275 5.018254 6.821891 6.252957 7.061952 34 H 7.066433 6.556463 8.293568 7.862304 8.651157 35 H 6.254617 4.670142 7.192378 5.859889 7.028211 36 H 7.706286 6.351242 8.763592 7.593661 8.719451 37 H 6.540799 5.517301 7.632624 6.772102 7.738319 38 H 6.935352 5.327422 7.797739 6.402685 7.570098 39 H 8.812973 7.053313 9.703390 8.130295 9.404399 40 H 11.149516 10.261398 12.389638 11.593483 12.598816 41 H 11.224032 9.516264 12.161631 10.597837 11.881630 42 H 9.152975 8.578551 10.278525 9.768751 10.564591 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584330 8.219578 10.304770 9.043029 10.060153 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381646 3.252017 0.000000 34 H 10.014254 2.606446 1.778893 0.000000 35 H 8.269182 3.059450 4.266033 4.749277 0.000000 36 H 9.998181 2.496876 4.716632 4.527124 1.776036 37 H 9.046014 2.473907 4.854754 4.877652 1.774137 38 H 8.739859 4.034339 2.600868 3.460905 3.492482 39 H 10.554824 4.319099 4.530184 4.581185 3.546100 40 H 13.957618 4.494127 6.149624 4.650798 6.438535 41 H 13.028015 5.806060 6.602122 6.116136 5.556531 42 H 11.839134 4.914935 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667333 5.397665 5.926733 44 H 11.043179 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869361 7.053077 6.735442 46 H 4.596605 5.573739 4.579890 6.083551 3.784454 47 H 2.676157 8.956405 7.686196 9.113851 8.220985 48 H 2.676175 8.048881 6.773233 8.408166 6.060873 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171047 4.711907 2.412315 0.000000 40 H 4.931730 6.133106 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420210 7.187039 4.508468 5.357811 4.701332 43 H 6.815380 5.592314 6.667694 8.347306 9.354733 44 H 7.266267 8.338895 3.663047 4.661384 7.154448 45 H 8.031091 6.780904 7.434435 9.307920 11.178510 46 H 5.501876 4.871603 4.463128 6.051672 9.516059 47 H 9.757542 8.561717 8.811087 10.753988 13.285804 48 H 7.827125 7.163634 6.518305 8.116593 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485518 7.610420 0.000000 44 H 5.807394 4.167790 9.291551 0.000000 45 H 11.655234 9.150325 2.249897 10.011737 0.000000 46 H 8.507521 8.072122 4.798737 7.528643 4.298429 47 H 13.207482 11.062079 4.700785 11.199831 2.451540 48 H 10.549779 10.209364 6.348170 9.061991 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361434933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1451 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003159 -0.000002105 2 9 0.000000331 -0.000002340 -0.000000690 3 9 -0.000000135 0.000001413 -0.000000192 4 8 -0.000000211 0.000001490 0.000000605 5 7 0.000000105 -0.000001031 0.000002828 6 7 0.000000039 -0.000000240 -0.000001324 7 7 -0.000000283 0.000000406 0.000003801 8 7 -0.000000090 -0.000001003 0.000005202 9 7 -0.000000264 0.000002466 -0.000000046 10 6 0.000000011 0.000000059 0.000000098 11 6 0.000000131 -0.000000367 -0.000001643 12 6 0.000000111 -0.000001361 0.000001321 13 6 -0.000000004 0.000000432 -0.000000020 14 6 -0.000000019 0.000001103 -0.000002849 15 6 0.000000224 -0.000001056 -0.000001707 16 6 0.000000094 -0.000000783 -0.000000433 17 6 -0.000000300 0.000001979 0.000000309 18 6 0.000000231 -0.000001180 -0.000001531 19 6 0.000000012 -0.000000493 -0.000000524 20 6 -0.000000298 0.000002332 0.000000316 21 6 0.000000071 -0.000001919 0.000003906 22 6 0.000000425 -0.000002817 -0.000001862 23 6 -0.000000106 0.000001102 -0.000000159 24 6 0.000000093 -0.000000445 -0.000001171 25 6 -0.000000165 0.000000156 0.000005145 26 6 0.000000222 -0.000001340 -0.000001323 27 6 -0.000000129 0.000001226 -0.000000722 28 6 0.000000125 -0.000000594 -0.000001060 29 6 -0.000000184 0.000001987 -0.000000432 30 6 -0.000000066 0.000001070 -0.000000556 31 6 -0.000000322 0.000001789 -0.000000236 32 1 0.000000245 -0.000001359 -0.000002138 33 1 0.000000116 -0.000001499 0.000001436 34 1 0.000000267 -0.000002515 0.000000902 35 1 -0.000000156 0.000002071 -0.000002451 36 1 -0.000000083 0.000001571 -0.000002917 37 1 0.000000073 0.000000720 -0.000004110 38 1 -0.000000256 0.000001538 0.000001811 39 1 -0.000000386 0.000002938 0.000000659 40 1 0.000000213 -0.000001463 -0.000000805 41 1 -0.000000448 0.000003564 0.000000554 42 1 0.000000210 -0.000003061 0.000003514 43 1 0.000000551 -0.000003815 -0.000002009 44 1 -0.000000392 0.000001178 0.000006108 45 1 0.000000385 -0.000002637 -0.000001611 46 1 -0.000000211 0.000001928 -0.000000652 47 1 0.000000183 -0.000001317 -0.000001109 48 1 -0.000000398 0.000003274 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000019 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 82 DE= -2.27D-12 DEPred=-3.39D-12 R= 6.71D-01 Trust test= 6.71D-01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00034 0.00227 0.00302 0.00345 0.00457 Eigenvalues --- 0.00539 0.00993 0.01236 0.01429 0.01510 Eigenvalues --- 0.01797 0.01832 0.01911 0.02062 0.02065 Eigenvalues --- 0.02127 0.02132 0.02160 0.02166 0.02176 Eigenvalues --- 0.02188 0.02192 0.02205 0.02213 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02457 Eigenvalues --- 0.02507 0.02728 0.02980 0.03865 0.04279 Eigenvalues --- 0.04784 0.04967 0.05226 0.05576 0.05602 Eigenvalues --- 0.05685 0.05909 0.06244 0.06306 0.06854 Eigenvalues --- 0.07587 0.08036 0.08855 0.09361 0.12377 Eigenvalues --- 0.13764 0.14695 0.15405 0.15967 0.16000 Eigenvalues --- 0.16005 0.16010 0.16016 0.16034 0.16047 Eigenvalues --- 0.16076 0.16115 0.16343 0.16588 0.17453 Eigenvalues --- 0.18243 0.18660 0.19941 0.20874 0.22045 Eigenvalues --- 0.22508 0.22863 0.23118 0.23651 0.23991 Eigenvalues --- 0.24252 0.24380 0.24758 0.24970 0.25011 Eigenvalues --- 0.25258 0.25746 0.25884 0.26436 0.27078 Eigenvalues --- 0.28274 0.29318 0.29691 0.30732 0.31770 Eigenvalues --- 0.32481 0.33323 0.33538 0.34346 0.34448 Eigenvalues --- 0.34530 0.34543 0.34749 0.34873 0.35235 Eigenvalues --- 0.35409 0.35451 0.35483 0.35495 0.35540 Eigenvalues --- 0.35603 0.35681 0.35922 0.36071 0.36270 Eigenvalues --- 0.38376 0.41342 0.41597 0.41989 0.42574 Eigenvalues --- 0.42906 0.43485 0.44024 0.45662 0.46086 Eigenvalues --- 0.46853 0.46911 0.47280 0.47584 0.47835 Eigenvalues --- 0.48093 0.48535 0.49777 0.52193 0.52599 Eigenvalues --- 0.53301 0.55407 0.55696 0.57942 0.61515 Eigenvalues --- 0.62193 0.65724 1.26751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.11100036D-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: 0.89862 0.10138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.066665D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715046 2.562902 2 9 0 -3.569145 -1.141892 1.732314 3 9 0 -7.010470 -1.112024 -1.437622 4 8 0 -0.873477 0.289529 -1.258822 5 7 0 -2.130159 2.040753 0.730042 6 7 0 1.550132 -1.017927 0.230145 7 7 0 -1.822770 2.742865 -0.383031 8 7 0 -3.484065 3.761741 0.750036 9 7 0 8.660240 0.931252 -1.670426 10 6 0 -1.561191 -0.210095 -0.138944 11 6 0 -0.886811 -1.562554 0.256360 12 6 0 -1.437741 0.801623 1.025183 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805408 -2.514193 -0.940387 15 6 0 0.478307 -1.383659 0.866434 16 6 0 -3.968969 -0.907077 0.462167 17 6 0 -3.519361 -0.243081 -1.770074 18 6 0 2.652040 -0.968857 1.055480 19 6 0 -5.304214 -1.134354 0.171261 20 6 0 -4.851055 -0.457116 -2.113407 21 6 0 -3.121537 2.659964 1.389443 22 6 0 2.404126 -1.316502 2.361226 23 6 0 -5.722504 -0.899725 -1.130317 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664993 3.762547 -0.327549 26 6 0 5.114078 -0.524581 1.273156 27 6 0 4.033030 -0.209966 -0.863100 28 6 0 6.325897 -0.140897 0.723258 29 6 0 5.239906 0.175356 -1.424878 30 6 0 6.396335 0.212353 -0.632989 31 6 0 7.644080 0.608561 -1.204824 32 1 0 -1.527241 -2.012063 1.021187 33 1 0 -0.379687 1.026512 1.181830 34 1 0 -1.858867 0.401617 1.947332 35 1 0 -0.152153 -2.101170 -1.710374 36 1 0 -1.796915 -2.678397 -1.369977 37 1 0 -0.404155 -3.480206 -0.623030 38 1 0 -1.071870 1.244841 -1.315715 39 1 0 -2.815576 0.094681 -2.522317 40 1 0 -5.989142 -1.481716 0.935497 41 1 0 -5.210968 -0.286985 -3.121827 42 1 0 -3.534972 2.283544 2.314783 43 1 0 3.087241 -1.361439 3.197301 44 1 0 -2.679230 4.528693 -1.090725 45 1 0 5.081670 -0.795675 2.323111 46 1 0 3.134196 -0.240126 -1.468354 47 1 0 7.219910 -0.113423 1.336954 48 1 0 5.293153 0.448462 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076302 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130550 4.811441 7 N 5.931095 4.755612 6.548631 2.772548 1.351436 8 N 7.156880 5.001772 6.401169 4.786119 2.189809 9 N 9.352730 12.862131 15.805073 9.564151 11.109723 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140698 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141070 5.200820 6.618302 25 C 7.073228 5.395744 6.623962 4.017294 2.090244 26 C 4.702503 8.717239 12.437768 6.551680 7.704212 27 C 4.977127 8.086886 11.095165 4.947717 6.751943 28 C 6.077594 9.996602 13.545153 7.479632 8.732956 29 C 6.294650 9.449994 12.317842 6.116704 7.901977 30 C 6.767109 10.331477 13.496067 7.297109 8.826211 31 C 8.191692 11.722938 14.757047 8.523701 10.066312 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271526 3.895850 7.443262 2.596874 2.072908 34 H 3.416539 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944506 6.934646 2.537646 5.198429 36 H 4.784301 3.889197 5.444195 3.110254 5.176052 37 H 3.821162 4.586122 7.065072 3.851674 5.940613 38 H 5.208546 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867142 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186277 6.699518 44 H 8.006408 6.396642 7.120229 4.610803 3.131536 45 H 4.433272 8.677874 12.667400 7.033611 7.911616 46 H 4.909591 7.482795 10.182111 4.047948 6.144004 47 H 6.775666 10.845172 14.532694 8.509015 9.614188 48 H 7.118505 9.937709 12.445369 6.287124 8.240349 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716008 12.702538 0.000000 10 C 3.235607 2.974555 4.501468 10.398354 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587511 2.428937 3.609078 10.452384 1.547258 13 C 4.676025 3.424878 4.416610 11.840966 1.535096 14 C 3.026140 5.383524 7.029942 10.099631 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702750 12.939255 2.577695 17 C 5.504636 3.703806 4.731892 12.236489 2.548745 18 C 1.377602 5.989166 7.753944 6.865817 4.444512 19 C 6.855587 5.240279 5.255442 14.236029 3.867907 20 C 6.839732 4.733349 5.278894 13.589661 3.844831 21 C 6.057668 2.198939 1.324455 12.294776 3.606645 22 C 2.315159 6.471172 7.940736 7.774675 4.816507 23 C 7.399733 5.388397 5.502327 14.508877 4.333005 24 C 2.454786 6.709726 8.604533 5.395753 5.557209 25 C 6.397753 1.323696 1.353540 11.750764 4.127449 26 C 3.746061 7.844681 9.621553 4.833155 6.830238 27 C 2.830684 6.575718 8.653519 4.833759 5.640897 28 C 4.880602 8.714398 10.557777 3.511179 7.934377 29 C 4.216333 7.586760 9.679880 3.511461 6.932324 30 C 5.073882 8.603467 10.589298 2.591980 7.984032 31 C 6.468447 9.739191 11.730288 1.163398 9.302866 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968103 2.734437 4.159938 9.479701 2.160925 34 H 4.072482 3.303534 3.919849 11.136440 2.194391 35 H 2.799429 5.293153 7.178369 9.319627 2.833892 36 H 4.064514 5.510428 6.986867 11.066703 2.768307 37 H 3.257293 6.387227 7.988551 10.135150 3.502384 38 H 3.792716 1.917766 4.052259 9.743620 1.934183 39 H 5.279521 3.546137 4.960091 11.537761 2.710504 40 H 7.586387 6.078179 5.814090 15.073740 4.730559 41 H 7.581719 5.306683 5.862226 14.000039 4.714273 42 H 6.411218 3.228129 2.153158 12.900922 4.016818 43 H 3.359273 7.332959 8.684362 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910551 4.961049 45 H 4.111163 8.216797 9.829365 5.633541 7.108602 46 H 2.449312 5.886227 8.045966 5.652444 4.880050 47 H 5.847182 9.637779 11.398968 3.494314 8.904794 48 H 4.844581 7.763409 9.920095 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439053 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582765 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689293 8.338092 6.625605 4.732210 27 C 5.223746 5.875225 7.086116 5.359657 4.123700 28 C 7.366292 7.826467 9.445889 7.697777 5.979906 29 C 6.586619 7.140447 8.356284 6.634322 5.509398 30 C 7.548871 8.029291 9.459576 7.706728 6.310196 31 C 8.923279 9.353592 10.760042 9.011957 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362572 6.836570 8.595462 6.947043 4.864009 46 H 4.570771 5.310892 6.255394 4.579368 3.716537 47 H 8.305817 8.711454 10.422774 8.680767 6.876344 48 H 7.048975 7.594086 8.615185 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827449 4.543666 4.997738 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275879 9.177870 25 C 4.912168 4.342336 7.250503 5.585154 5.076782 26 C 9.127198 9.158426 2.511253 10.494132 10.525077 27 C 8.140902 7.606728 2.482740 9.439731 8.975039 28 C 10.326639 10.156587 3.780624 11.685510 11.535637 29 C 9.462345 8.776048 3.762771 10.744369 10.134179 30 C 10.482939 9.991067 4.273865 11.805223 11.364137 31 C 11.829578 11.210139 5.702428 13.137339 12.573368 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848968 37 H 4.528414 4.636723 4.297046 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102329 4.405330 5.371421 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892561 7.953093 6.368143 5.533623 45 H 9.240648 9.541345 2.745902 10.611868 10.883765 46 H 7.390986 6.660395 2.670816 8.642612 8.014200 47 H 11.251051 11.180446 4.655795 12.619621 12.559113 48 H 9.810315 8.867547 4.630082 11.036486 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077953 8.854755 0.000000 24 C 7.822910 2.538639 9.811932 0.000000 25 C 2.090977 7.663043 5.632903 7.946342 0.000000 26 C 8.830640 3.025702 11.106256 1.403773 9.025280 27 C 8.031082 3.778099 9.783538 1.403212 7.805843 28 C 9.876368 4.409680 12.213743 2.425948 9.857849 29 C 9.165556 4.960028 11.018938 2.426825 8.749828 30 C 10.033490 5.219238 12.179914 2.803774 9.736778 31 C 11.262193 6.624175 13.451618 4.232355 10.816387 32 H 4.950276 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824959 6.132056 4.663231 3.871271 34 H 2.646829 4.614798 5.108141 6.064804 4.137726 35 H 6.410500 4.871160 5.727891 4.901403 6.527614 36 H 6.153627 5.781469 4.316406 6.398548 6.582248 37 H 7.009700 4.633988 5.933047 5.355803 7.593166 38 H 3.677171 5.671237 5.124639 5.634721 3.139006 39 H 4.687874 7.285995 3.372942 7.434720 4.277023 40 H 5.057938 8.515102 2.162728 9.989809 6.336209 41 H 5.779428 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175636 8.212557 3.150593 43 H 7.615048 1.080595 9.826142 2.948870 8.471600 44 H 3.136721 8.480731 6.223408 8.507918 1.081489 45 H 8.950183 2.727994 11.343154 2.165823 9.370922 46 H 7.464028 4.044412 8.887658 2.147325 7.138166 47 H 10.707005 5.068363 13.198931 3.408810 10.747327 48 H 9.519441 5.902180 11.178834 3.409979 8.883703 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709263 5.018236 6.821876 6.252937 7.061933 34 H 7.066422 6.556448 8.293555 7.862288 8.651141 35 H 6.254620 4.670148 7.192383 5.859896 7.028217 36 H 7.706289 6.351247 8.763596 7.593666 8.719457 37 H 6.540806 5.517311 7.632633 6.772114 7.738330 38 H 6.935349 5.327413 7.797733 6.402674 7.570088 39 H 8.812974 7.053312 9.703390 8.130293 9.404398 40 H 11.149512 10.261395 12.389634 11.593480 12.598812 41 H 11.224032 9.516264 12.161632 10.597838 11.881630 42 H 9.152957 8.578531 10.278503 9.768726 10.564566 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584319 8.219558 10.304752 9.043004 10.060129 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381625 3.252019 0.000000 34 H 10.014236 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527126 1.776036 37 H 9.046026 2.473907 4.854753 4.877653 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492481 39 H 10.554822 4.319097 4.530184 4.581186 3.546101 40 H 13.957614 4.494127 6.149624 4.650798 6.438540 41 H 13.028015 5.806058 6.602122 6.116136 5.556535 42 H 11.839106 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667336 5.397664 5.926731 44 H 11.043152 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869353 7.053068 6.735445 46 H 4.596605 5.573739 4.579871 6.083537 3.784461 47 H 2.676157 8.956405 7.686182 9.113837 8.220989 48 H 2.676175 8.048881 6.773210 8.408149 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931737 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357816 4.701336 43 H 6.815379 5.592312 6.667699 8.347309 9.354729 44 H 7.266265 8.338894 3.663047 4.661384 7.154446 45 H 8.031094 6.780909 7.434434 9.307921 11.178506 46 H 5.501881 4.871613 4.463117 6.051670 9.516057 47 H 9.757546 8.561725 8.811081 10.753988 13.285799 48 H 7.827131 7.163647 6.518291 8.116590 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610417 0.000000 44 H 5.807393 4.167790 9.291556 0.000000 45 H 11.655235 9.150310 2.249898 10.011730 0.000000 46 H 8.507522 8.072102 4.798737 7.528623 4.298429 47 H 13.207482 11.062057 4.700786 11.199815 2.451540 48 H 10.549779 10.209337 6.348171 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364449458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1628 720. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000003162 -0.000002077 2 9 0.000000331 -0.000002342 -0.000000708 3 9 -0.000000124 0.000001406 -0.000000191 4 8 -0.000000230 0.000001485 0.000000623 5 7 0.000000169 -0.000001020 0.000002693 6 7 0.000000071 -0.000000266 -0.000001314 7 7 -0.000000299 0.000000436 0.000003876 8 7 -0.000000140 -0.000000971 0.000005171 9 7 -0.000000284 0.000002448 -0.000000041 10 6 0.000000035 0.000000106 0.000000053 11 6 0.000000154 -0.000000411 -0.000001639 12 6 0.000000101 -0.000001335 0.000001327 13 6 0.000000011 0.000000431 0.000000003 14 6 -0.000000023 0.000001090 -0.000002853 15 6 0.000000227 -0.000001023 -0.000001721 16 6 0.000000087 -0.000000791 -0.000000407 17 6 -0.000000328 0.000001989 0.000000276 18 6 0.000000191 -0.000001178 -0.000001569 19 6 0.000000034 -0.000000501 -0.000000507 20 6 -0.000000287 0.000002332 0.000000331 21 6 0.000000034 -0.000001924 0.000003966 22 6 0.000000450 -0.000002787 -0.000001861 23 6 -0.000000124 0.000001103 -0.000000197 24 6 0.000000098 -0.000000438 -0.000001152 25 6 -0.000000110 0.000000083 0.000005159 26 6 0.000000195 -0.000001342 -0.000001309 27 6 -0.000000152 0.000001210 -0.000000688 28 6 0.000000118 -0.000000611 -0.000001001 29 6 -0.000000232 0.000001988 -0.000000475 30 6 -0.000000101 0.000001046 -0.000000551 31 6 -0.000000200 0.000001837 -0.000000288 32 1 0.000000234 -0.000001353 -0.000002135 33 1 0.000000119 -0.000001506 0.000001439 34 1 0.000000256 -0.000002527 0.000000911 35 1 -0.000000155 0.000002077 -0.000002450 36 1 -0.000000084 0.000001574 -0.000002916 37 1 0.000000071 0.000000723 -0.000004107 38 1 -0.000000260 0.000001534 0.000001815 39 1 -0.000000380 0.000002948 0.000000671 40 1 0.000000214 -0.000001471 -0.000000806 41 1 -0.000000447 0.000003565 0.000000561 42 1 0.000000197 -0.000003071 0.000003511 43 1 0.000000559 -0.000003809 -0.000002010 44 1 -0.000000394 0.000001189 0.000006112 45 1 0.000000363 -0.000002643 -0.000001628 46 1 -0.000000204 0.000001937 -0.000000656 47 1 0.000000206 -0.000001323 -0.000001111 48 1 -0.000000388 0.000003271 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006112 RMS 0.000001648 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 0.000000027 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 16 17 18 19 20 21 22 23 24 25 26 27 28 83 DE= -6.37D-12 DEPred=-1.07D-12 R= 5.97D+00 Trust test= 5.97D+00 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00035 0.00232 0.00313 0.00331 0.00474 Eigenvalues --- 0.00537 0.00987 0.01213 0.01433 0.01512 Eigenvalues --- 0.01795 0.01834 0.01919 0.02063 0.02066 Eigenvalues --- 0.02127 0.02133 0.02162 0.02167 0.02176 Eigenvalues --- 0.02189 0.02190 0.02204 0.02213 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02283 0.02459 Eigenvalues --- 0.02507 0.02736 0.02979 0.03864 0.04279 Eigenvalues --- 0.04779 0.04960 0.05242 0.05578 0.05600 Eigenvalues --- 0.05685 0.05898 0.06243 0.06316 0.06858 Eigenvalues --- 0.07598 0.08007 0.08851 0.09345 0.12403 Eigenvalues --- 0.13717 0.14614 0.15341 0.15946 0.15999 Eigenvalues --- 0.16006 0.16010 0.16016 0.16031 0.16047 Eigenvalues --- 0.16072 0.16116 0.16310 0.16595 0.17441 Eigenvalues --- 0.18339 0.18632 0.19753 0.20679 0.22031 Eigenvalues --- 0.22486 0.22815 0.23120 0.23687 0.23966 Eigenvalues --- 0.24235 0.24388 0.24774 0.24967 0.25011 Eigenvalues --- 0.25264 0.25761 0.25882 0.26393 0.27027 Eigenvalues --- 0.28274 0.29363 0.29747 0.31011 0.31764 Eigenvalues --- 0.32457 0.33261 0.33401 0.34361 0.34449 Eigenvalues --- 0.34535 0.34543 0.34751 0.34871 0.35227 Eigenvalues --- 0.35409 0.35445 0.35477 0.35497 0.35545 Eigenvalues --- 0.35598 0.35682 0.35944 0.36080 0.36279 Eigenvalues --- 0.38324 0.41294 0.41563 0.41911 0.42494 Eigenvalues --- 0.42916 0.43493 0.43967 0.45660 0.45992 Eigenvalues --- 0.46847 0.46925 0.47278 0.47577 0.47833 Eigenvalues --- 0.48027 0.48527 0.49927 0.52217 0.52436 Eigenvalues --- 0.53324 0.55388 0.55766 0.58137 0.61534 Eigenvalues --- 0.62156 0.65675 1.26546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-8.80476681D-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= 3.47192148D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 -0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 0.00000 0.00000 0.00000 3.12090 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 0.00000 0.00000 3.14008 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00001 -0.00001 -0.98145 D11 1.10566 -0.00000 0.00000 -0.00001 -0.00001 1.10566 D12 -3.11966 -0.00000 0.00000 -0.00001 -0.00001 -3.11966 D13 2.12738 -0.00000 0.00000 -0.00001 -0.00001 2.12737 D14 -2.06870 -0.00000 0.00000 -0.00001 -0.00001 -2.06871 D15 -0.01084 -0.00000 0.00000 -0.00001 -0.00001 -0.01084 D16 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 0.00000 -0.00000 -0.00000 -0.00827 D21 -3.12050 0.00000 0.00000 -0.00000 -0.00000 -3.12051 D22 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 -0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00001 -0.00001 -0.92396 D31 1.24704 -0.00000 0.00000 -0.00001 -0.00001 1.24703 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98837 D33 -2.99407 -0.00000 0.00000 -0.00001 -0.00001 -2.99408 D34 -0.82308 -0.00000 0.00000 -0.00001 -0.00001 -0.82309 D35 1.22470 -0.00000 0.00000 -0.00001 -0.00001 1.22469 D36 1.17225 -0.00000 0.00000 -0.00001 -0.00001 1.17224 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00001 -0.00001 -0.89217 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09918 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 -0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92809 -0.00000 0.00000 -0.00002 -0.00002 1.92807 D64 -1.24484 -0.00000 0.00000 -0.00002 -0.00002 -1.24486 D65 -2.17191 -0.00000 0.00000 -0.00002 -0.00002 -2.17193 D66 0.93835 -0.00000 0.00000 -0.00002 -0.00002 0.93833 D67 -0.10964 -0.00000 0.00000 -0.00002 -0.00002 -0.10967 D68 3.00062 -0.00000 0.00000 -0.00002 -0.00002 3.00060 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12903 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D88 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11640 0.00000 0.00000 -0.00003 -0.00003 -3.11643 D90 0.02556 -0.00000 0.00000 -0.00003 -0.00003 0.02553 D91 0.02444 -0.00000 0.00000 -0.00003 -0.00003 0.02440 D92 -3.11679 -0.00000 0.00000 -0.00003 -0.00003 -3.11682 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 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-0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000040 0.000004 NO Predicted change in Energy=-4.622557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715004 2.562908 2 9 0 -3.569152 -1.141919 1.732300 3 9 0 -7.010457 -1.112042 -1.437657 4 8 0 -0.873476 0.289558 -1.258802 5 7 0 -2.130185 2.040753 0.730070 6 7 0 1.550138 -1.017919 0.230142 7 7 0 -1.822787 2.742881 -0.382990 8 7 0 -3.484108 3.761728 0.750067 9 7 0 8.660263 0.931177 -1.670453 10 6 0 -1.561194 -0.210082 -0.138934 11 6 0 -0.886806 -1.562540 0.256362 12 6 0 -1.437761 0.801625 1.025204 13 6 0 -3.038172 -0.457741 -0.476161 14 6 0 -0.805398 -2.514172 -0.940391 15 6 0 0.478311 -1.383640 0.866435 16 6 0 -3.968970 -0.907092 0.462153 17 6 0 -3.519354 -0.243063 -1.770076 18 6 0 2.652045 -0.968838 1.055477 19 6 0 -5.304211 -1.134377 0.171236 20 6 0 -4.851044 -0.457106 -2.113421 21 6 0 -3.121578 2.659947 1.389465 22 6 0 2.404129 -1.316464 2.361229 23 6 0 -5.722495 -0.899736 -1.130341 24 6 0 3.948673 -0.565583 0.491670 25 6 0 -2.665021 3.762555 -0.327507 26 6 0 5.114077 -0.524535 1.273159 27 6 0 4.033050 -0.210023 -0.863122 28 6 0 6.325900 -0.140871 0.723256 29 6 0 5.239930 0.175279 -1.424905 30 6 0 6.396350 0.212316 -0.633006 31 6 0 7.644100 0.608503 -1.204847 32 1 0 -1.527233 -2.012057 1.021187 33 1 0 -0.379710 1.026521 1.181862 34 1 0 -1.858891 0.401607 1.947346 35 1 0 -0.152145 -2.101141 -1.710375 36 1 0 -1.796904 -2.678378 -1.369982 37 1 0 -0.404141 -3.480184 -0.623039 38 1 0 -1.071873 1.244869 -1.315686 39 1 0 -2.815567 0.094714 -2.522310 40 1 0 -5.989141 -1.481754 0.935463 41 1 0 -5.210953 -0.286965 -3.121840 42 1 0 -3.535023 2.283511 2.314795 43 1 0 3.087244 -1.361392 3.197304 44 1 0 -2.679254 4.528710 -1.090674 45 1 0 5.081658 -0.795579 2.323127 46 1 0 3.134222 -0.240216 -1.468384 47 1 0 7.219907 -0.113364 1.336961 48 1 0 5.293187 0.448336 -2.473496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752982 4.678900 0.000000 4 O 4.611291 4.273463 6.297540 0.000000 5 N 5.076279 3.633799 6.201307 2.932851 0.000000 6 N 2.562360 5.336570 8.722052 3.130552 4.811463 7 N 5.931067 4.755620 6.548640 2.772550 1.351436 8 N 7.156858 5.001777 6.401165 4.786118 2.189809 9 N 9.352730 12.862155 15.805075 9.564168 11.109790 10 C 3.861721 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841108 12 C 3.672933 2.969878 6.386138 2.407762 1.449825 13 C 5.017729 2.372202 4.139037 2.420102 2.919231 14 C 3.916048 4.082240 6.380909 2.822573 5.029199 15 C 1.749974 4.146095 7.839914 3.023831 4.306892 16 C 5.229522 1.352136 3.591926 3.738414 3.484637 17 C 6.259458 3.616222 3.612952 2.746954 3.660101 18 C 2.538015 6.260298 9.979989 4.400994 5.659793 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661310 21 C 5.959632 3.843442 6.110966 4.205476 1.342037 22 C 1.712012 6.008835 10.154199 5.140684 5.872954 23 C 7.497748 3.590300 1.341031 4.994387 5.001229 24 C 3.979156 7.641270 11.141071 5.200821 6.618333 25 C 7.073201 5.395751 6.623968 4.017294 2.090244 26 C 4.702502 8.717250 12.437766 6.551670 7.704219 27 C 4.977128 8.086910 11.095169 4.947741 6.752016 28 C 6.077593 9.996616 13.545153 7.479629 8.732978 29 C 6.294650 9.450020 12.317846 6.116730 7.902057 30 C 6.767109 10.331498 13.496069 7.297121 8.826265 31 C 8.191692 11.722961 14.757050 8.523716 10.066374 32 H 2.767195 2.330719 6.076322 3.305023 4.107745 33 H 3.271496 3.895851 7.443262 2.596876 2.072908 34 H 3.416525 2.313808 6.347284 3.356037 2.059651 35 H 4.384800 4.944497 6.934633 2.537652 5.198432 36 H 4.784310 3.889180 5.444183 3.110261 5.176050 37 H 3.821181 4.586109 7.065063 3.851678 5.940613 38 H 5.208522 4.606884 6.390359 0.977352 2.436918 39 H 6.469765 4.494314 4.497759 2.325109 3.851596 40 H 6.938158 2.570367 2.609880 5.841436 5.228938 41 H 8.360948 5.195107 2.599123 4.755732 5.454045 42 H 5.867129 3.474772 6.139163 4.881626 2.131632 43 H 2.446142 6.819238 11.113443 6.186261 6.699508 44 H 8.006378 6.396650 7.120238 4.610804 3.131535 45 H 4.433269 8.677876 12.667395 7.033588 7.911592 46 H 4.909593 7.482825 10.182119 4.047991 6.144103 47 H 6.775664 10.845183 14.532692 8.509006 9.614195 48 H 7.118506 9.937740 12.445377 6.287164 8.240454 6 7 8 9 10 6 N 0.000000 7 N 5.088828 0.000000 8 N 6.961248 2.254297 0.000000 9 N 7.613483 10.716070 12.702625 0.000000 10 C 3.235615 2.974557 4.501466 10.398375 0.000000 11 C 2.497197 4.452133 5.944540 10.053744 1.562114 12 C 3.587534 2.428936 3.609078 10.452437 1.547258 13 C 4.676030 3.424884 4.416607 11.840981 1.535097 14 C 3.026131 5.383529 7.029940 10.099612 2.553897 15 C 1.299012 4.887156 6.495315 8.873473 2.558825 16 C 5.525093 4.317716 4.702751 12.939272 2.577695 17 C 5.504636 3.703811 4.731884 12.236496 2.548745 18 C 1.377602 5.989171 7.753961 6.865817 4.444515 19 C 6.855591 5.240288 5.255442 14.236041 3.867907 20 C 6.839731 4.733355 5.278886 13.589664 3.844831 21 C 6.057694 2.198940 1.324455 12.294858 3.606643 22 C 2.315159 6.471154 7.940731 7.774674 4.816502 23 C 7.399734 5.388406 5.502323 14.508883 4.333005 24 C 2.454787 6.709748 8.604570 5.395753 5.557219 25 C 6.397770 1.323696 1.353540 11.750841 4.127450 26 C 3.746062 7.844675 9.621563 4.833155 6.830237 27 C 2.830685 6.575789 8.653603 4.833758 5.640924 28 C 4.880603 8.714408 10.557805 3.511179 7.934383 29 C 4.216334 7.586840 9.679977 3.511460 6.932353 30 C 5.073883 8.603516 10.589366 2.591980 7.984049 31 C 6.468448 9.739248 11.730367 1.163398 9.302886 32 H 3.329305 4.966739 6.102414 10.940413 2.143396 33 H 2.968134 2.734434 4.159939 9.479763 2.160925 34 H 4.072508 3.303534 3.919849 11.136495 2.194391 35 H 2.799418 5.293160 7.178369 9.319607 2.833893 36 H 4.064505 5.510433 6.986862 11.066685 2.768306 37 H 3.257279 6.387231 7.988549 10.135117 3.502384 38 H 3.792721 1.917768 4.052258 9.743651 1.934183 39 H 5.279519 3.546138 4.960080 11.537764 2.710504 40 H 7.586392 6.078189 5.814093 15.073755 4.730560 41 H 7.581716 5.306688 5.862216 14.000037 4.714273 42 H 6.411246 3.228129 2.153159 12.901008 4.016814 43 H 3.359273 7.332937 8.684353 7.746578 5.836435 44 H 7.099113 2.103220 2.150437 11.910627 4.961050 45 H 4.111163 8.216759 9.829339 5.633541 7.108589 46 H 2.449314 5.886331 8.046078 5.652444 4.880090 47 H 5.847183 9.637773 11.398978 3.494314 8.904794 48 H 4.844583 7.763519 9.920223 3.495027 7.270917 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910657 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815497 4.490974 17 C 3.574602 3.638406 1.397082 3.634813 4.922747 18 C 3.676212 4.456677 5.914872 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835169 5.829494 20 C 4.749004 4.804776 2.442769 4.687725 6.175762 21 C 4.909942 2.534026 3.634213 6.128982 5.439058 22 C 3.914240 4.585998 6.197325 4.757758 2.438790 23 C 5.074066 5.089200 2.798016 5.178834 6.532325 24 C 4.942788 5.582794 7.054384 5.333759 3.585119 25 C 5.644430 3.478951 4.239368 6.575038 6.147305 26 C 6.174296 6.689302 8.338091 6.625606 4.732210 27 C 5.223747 5.875286 7.086134 5.359632 4.123701 28 C 7.366293 7.826487 9.445892 7.697773 5.979906 29 C 6.586620 7.140511 8.356304 6.634297 5.509399 30 C 7.548871 8.029336 9.459588 7.706712 6.310197 31 C 8.923279 9.353642 10.760056 9.011940 7.720581 32 H 1.094152 2.815107 2.634556 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149900 2.577706 34 H 2.768077 1.089821 2.828882 4.236819 3.133367 35 H 2.167458 4.190734 3.543049 1.090968 2.748132 36 H 2.172180 4.239849 2.696459 1.092975 3.443038 37 H 2.164179 4.703081 4.011839 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787115 3.751503 39 H 3.766647 3.870779 2.131076 3.653701 4.951642 40 H 5.147964 5.092832 3.427755 5.608556 6.468565 41 H 5.633612 5.711391 3.427791 5.397044 7.033972 42 H 5.103166 2.873593 3.943446 6.408186 5.626063 43 H 4.947997 5.465558 7.199421 5.796730 3.498568 44 H 6.490817 4.461996 5.036978 7.289451 6.982576 45 H 6.362571 6.836555 8.595452 6.947053 4.864008 46 H 4.570772 5.310974 6.255420 4.579330 3.716539 47 H 8.305817 8.711464 10.422773 8.680768 6.876344 48 H 7.048976 7.594167 8.615212 6.951231 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647833 6.826176 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160890 2.425636 0.000000 21 C 3.781765 4.309107 6.827471 4.543662 4.997727 22 C 6.662617 7.301201 1.373788 8.015469 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925059 7.809670 1.470285 9.275886 9.177869 25 C 4.912173 4.342335 7.250512 5.585160 5.076783 26 C 9.127203 9.158420 2.511253 10.494135 10.525071 27 C 8.140920 7.606738 2.482740 9.439744 8.975045 28 C 10.326646 10.156584 3.780623 11.685516 11.535633 29 C 9.462365 8.776059 3.762772 10.744383 10.134186 30 C 10.482953 9.991071 4.273865 11.805233 11.364138 31 C 11.829594 11.210145 5.702428 13.137351 12.573371 32 H 2.737799 3.858631 4.307650 3.969673 4.826112 33 H 4.140003 4.492567 3.631662 5.471888 5.749162 34 H 2.893254 4.122131 4.798135 4.169418 5.116658 35 H 4.551240 3.846312 4.098235 5.569459 4.994492 36 H 3.348439 3.009596 5.347759 4.130435 3.848964 37 H 4.528405 4.636723 4.297039 5.490389 5.579892 38 H 4.023036 2.900100 4.938672 5.077838 4.220810 39 H 3.352756 1.084097 6.620158 3.867713 2.148223 40 H 2.152987 3.867059 8.657228 1.083441 3.411871 41 H 3.843447 2.165802 8.929819 3.401640 1.084155 42 H 3.714907 4.803124 7.102356 4.405319 5.371404 43 H 7.581398 8.341023 2.220567 8.923292 9.593641 44 H 5.798498 4.892563 7.953097 6.368153 5.533628 45 H 9.240645 9.541331 2.745901 10.611866 10.883754 46 H 7.391010 6.660413 2.670817 8.642629 8.014212 47 H 11.251056 11.180440 4.655795 12.619624 12.559106 48 H 9.810340 8.867566 4.630083 11.036505 10.190923 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077946 8.854758 0.000000 24 C 7.822949 2.538639 9.811935 0.000000 25 C 2.090977 7.663029 5.632907 7.946368 0.000000 26 C 8.830655 3.025701 11.106254 1.403773 9.025278 27 C 8.031163 3.778099 9.783546 1.403212 7.805922 28 C 9.876399 4.409678 12.213743 2.425948 9.857865 29 C 9.165646 4.960028 11.018946 2.426825 8.749919 30 C 10.033556 5.219237 12.179918 2.803774 9.736836 31 C 11.262269 6.624174 13.451624 4.232355 10.816456 32 H 4.950271 4.211315 4.844229 5.688429 6.038185 33 H 3.198284 3.824950 6.132055 4.663267 3.871269 34 H 2.646830 4.614803 5.108139 6.064837 4.137725 35 H 6.410499 4.871161 5.727880 4.901392 6.527618 36 H 6.153619 5.781472 4.316394 6.398539 6.582249 37 H 7.009697 4.633996 5.933040 5.355788 7.593167 38 H 3.677170 5.671218 5.124643 5.634727 3.139006 39 H 4.687862 7.285987 3.372942 7.434716 4.277018 40 H 5.057937 8.515111 2.162728 9.989819 6.336218 41 H 5.779416 9.439989 2.145514 9.850575 5.539736 42 H 1.081145 6.945178 5.175621 8.212602 3.150593 43 H 7.615046 1.080595 9.826146 2.948869 8.471580 44 H 3.136721 8.480712 6.223416 8.507940 1.081489 45 H 8.950166 2.727991 11.343148 2.165823 9.370885 46 H 7.464133 4.044414 8.887670 2.147325 7.138277 47 H 10.707022 5.068361 13.198929 3.408811 10.747325 48 H 9.519557 5.902180 11.178846 3.409979 8.883827 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141229 8.078478 7.520791 8.394484 33 H 5.709274 5.018312 6.821901 6.253015 7.061987 34 H 7.066439 6.556508 8.293581 7.862351 8.651188 35 H 6.254619 4.670120 7.192377 5.859868 7.028200 36 H 7.706289 6.351224 8.763592 7.593642 8.719442 37 H 6.540807 5.517269 7.632626 6.772070 7.738303 38 H 6.935336 5.327454 7.797731 6.402718 7.570111 39 H 8.812963 7.053320 9.703382 8.130302 9.404399 40 H 11.149519 10.261410 12.389643 11.593496 12.598824 41 H 11.224024 9.516266 12.161624 10.597840 11.881627 42 H 9.152981 8.578613 10.278542 9.768818 10.564637 43 H 2.917313 4.325189 4.254348 5.325432 5.300756 44 H 9.584311 8.219635 10.304763 9.043094 10.060184 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381685 3.252012 0.000000 34 H 10.014288 2.606442 1.778893 0.000000 35 H 8.269169 3.059450 4.266039 4.749279 0.000000 36 H 9.998170 2.496877 4.716633 4.527119 1.776036 37 H 9.045996 2.473906 4.854756 4.877651 1.774137 38 H 8.739875 4.034339 2.600867 3.460905 3.492486 39 H 10.554824 4.319104 4.530183 4.581183 3.546101 40 H 13.957628 4.494129 6.149625 4.650798 6.438527 41 H 13.028012 5.806066 6.602122 6.116134 5.556528 42 H 11.839185 4.914930 3.580441 2.546762 6.846242 43 H 6.635085 5.143175 4.667323 5.397668 5.926734 44 H 11.043219 6.969127 4.766304 5.189945 7.122165 45 H 4.580846 6.844875 5.869333 7.053063 6.735453 46 H 4.596604 5.573738 4.579972 6.083612 3.784417 47 H 2.676157 8.956406 7.686193 9.113854 8.220989 48 H 2.676175 8.048880 6.773308 8.408225 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990048 4.822007 0.000000 39 H 3.171053 4.711911 2.412316 0.000000 40 H 4.931718 6.133097 6.056540 4.951063 0.000000 41 H 4.521460 6.288569 4.768720 2.498598 4.300559 42 H 6.420201 7.187035 4.508467 5.357801 4.701327 43 H 6.815383 5.592322 6.667677 8.347299 9.354741 44 H 7.266269 8.338897 3.663047 4.661382 7.154458 45 H 8.031102 6.780928 7.434402 9.307902 11.178509 46 H 5.501847 4.871552 4.463186 6.051688 9.516074 47 H 9.757546 8.561728 8.811069 10.753976 13.285806 48 H 7.827099 7.163589 6.518357 8.116608 11.943081 41 42 43 44 45 41 H 0.000000 42 H 6.242843 0.000000 43 H 10.485516 7.610424 0.000000 44 H 5.807397 4.167790 9.291531 0.000000 45 H 11.655222 9.150304 2.249892 10.011686 0.000000 46 H 8.507529 8.072204 4.798738 7.528733 4.298429 47 H 13.207472 11.062083 4.700782 11.199805 2.451540 48 H 10.549786 10.209451 6.348170 9.062089 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3355694263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3422 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2438 674. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000003024 -0.000002099 2 9 0.000000289 -0.000002319 -0.000000801 3 9 -0.000000302 0.000001401 -0.000000256 4 8 -0.000000252 0.000001570 0.000000655 5 7 -0.000000156 -0.000000826 0.000003197 6 7 -0.000000005 -0.000000218 -0.000001329 7 7 -0.000000364 0.000000228 0.000003774 8 7 -0.000000025 -0.000001313 0.000005270 9 7 -0.000000410 0.000002427 0.000000040 10 6 -0.000000099 -0.000000141 0.000000142 11 6 0.000000089 -0.000000280 -0.000001823 12 6 0.000000118 -0.000001443 0.000001285 13 6 -0.000000053 0.000000432 0.000000091 14 6 -0.000000052 0.000001177 -0.000002755 15 6 0.000000185 -0.000001163 -0.000001726 16 6 0.000000282 -0.000000732 -0.000000460 17 6 -0.000000091 0.000001987 0.000000496 18 6 0.000000367 -0.000001087 -0.000001338 19 6 -0.000000060 -0.000000479 -0.000000625 20 6 -0.000000332 0.000002355 0.000000177 21 6 0.000000260 -0.000002051 0.000003816 22 6 0.000000365 -0.000002944 -0.000001951 23 6 0.000000009 0.000001042 0.000000131 24 6 0.000000027 -0.000000467 -0.000001200 25 6 -0.000000158 0.000000573 0.000004964 26 6 0.000000094 -0.000001356 -0.000001373 27 6 -0.000000066 0.000001202 -0.000000615 28 6 0.000000096 -0.000000581 -0.000001154 29 6 -0.000000212 0.000001991 -0.000000433 30 6 -0.000000156 0.000001045 -0.000000477 31 6 0.000000020 0.000001886 -0.000000429 32 1 0.000000250 -0.000001411 -0.000002109 33 1 0.000000139 -0.000001479 0.000001436 34 1 0.000000272 -0.000002512 0.000000898 35 1 -0.000000163 0.000002058 -0.000002451 36 1 -0.000000098 0.000001546 -0.000002938 37 1 0.000000110 0.000000693 -0.000004129 38 1 -0.000000249 0.000001522 0.000001766 39 1 -0.000000410 0.000002938 0.000000584 40 1 0.000000249 -0.000001448 -0.000000810 41 1 -0.000000433 0.000003569 0.000000531 42 1 0.000000279 -0.000003016 0.000003398 43 1 0.000000510 -0.000003834 -0.000002011 44 1 -0.000000410 0.000001235 0.000006064 45 1 0.000000414 -0.000002654 -0.000001573 46 1 -0.000000246 0.000001945 -0.000000663 47 1 0.000000207 -0.000001329 -0.000001095 48 1 -0.000000385 0.000003287 -0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006064 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000057 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 84 DE= -8.64D-12 DEPred=-4.62D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00037 0.00234 0.00298 0.00355 0.00467 Eigenvalues --- 0.00540 0.00989 0.01224 0.01434 0.01512 Eigenvalues --- 0.01795 0.01829 0.01912 0.02062 0.02065 Eigenvalues --- 0.02127 0.02132 0.02160 0.02166 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02214 0.02233 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02459 Eigenvalues --- 0.02507 0.02733 0.02992 0.03862 0.04270 Eigenvalues --- 0.04785 0.04959 0.05238 0.05575 0.05602 Eigenvalues --- 0.05686 0.05912 0.06246 0.06327 0.06860 Eigenvalues --- 0.07613 0.08068 0.08835 0.09352 0.12381 Eigenvalues --- 0.13750 0.14546 0.15231 0.15952 0.15999 Eigenvalues --- 0.16006 0.16010 0.16015 0.16035 0.16048 Eigenvalues --- 0.16086 0.16118 0.16306 0.16580 0.17459 Eigenvalues --- 0.18259 0.18630 0.19678 0.20836 0.22046 Eigenvalues --- 0.22496 0.22812 0.23132 0.23663 0.23996 Eigenvalues --- 0.24236 0.24381 0.24760 0.24971 0.25011 Eigenvalues --- 0.25252 0.25752 0.25881 0.26441 0.27049 Eigenvalues --- 0.28286 0.29340 0.29761 0.30755 0.31798 Eigenvalues --- 0.32369 0.33422 0.33497 0.34368 0.34449 Eigenvalues --- 0.34535 0.34544 0.34752 0.34881 0.35229 Eigenvalues --- 0.35407 0.35452 0.35479 0.35496 0.35537 Eigenvalues --- 0.35606 0.35682 0.35935 0.36074 0.36282 Eigenvalues --- 0.38355 0.41299 0.41641 0.41922 0.42527 Eigenvalues --- 0.42893 0.43522 0.43909 0.45640 0.46157 Eigenvalues --- 0.46843 0.46947 0.47283 0.47574 0.47824 Eigenvalues --- 0.48052 0.48550 0.49839 0.52048 0.52531 Eigenvalues --- 0.53323 0.55411 0.55762 0.58069 0.61512 Eigenvalues --- 0.62160 0.65785 1.26571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.02390393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15676 0.84324 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.361267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715018 2.562910 2 9 0 -3.569149 -1.141905 1.732307 3 9 0 -7.010461 -1.112038 -1.437644 4 8 0 -0.873476 0.289544 -1.258810 5 7 0 -2.130175 2.040755 0.730054 6 7 0 1.550135 -1.017922 0.230146 7 7 0 -1.822780 2.742874 -0.383013 8 7 0 -3.484092 3.761735 0.750045 9 7 0 8.660252 0.931210 -1.670443 10 6 0 -1.561193 -0.210088 -0.138938 11 6 0 -0.886808 -1.562545 0.256365 12 6 0 -1.437753 0.801627 1.025195 13 6 0 -3.038172 -0.457744 -0.476160 14 6 0 -0.805402 -2.514182 -0.940383 15 6 0 0.478310 -1.383646 0.866438 16 6 0 -3.968969 -0.907085 0.462160 17 6 0 -3.519356 -0.243074 -1.770075 18 6 0 2.652044 -0.968845 1.055481 19 6 0 -5.304212 -1.134368 0.171246 20 6 0 -4.851047 -0.457114 -2.113416 21 6 0 -3.121563 2.659957 1.389450 22 6 0 2.404129 -1.316478 2.361230 23 6 0 -5.722497 -0.899735 -1.130331 24 6 0 3.948670 -0.565584 0.491674 25 6 0 -2.665010 3.762551 -0.327533 26 6 0 5.114083 -0.524577 1.273152 27 6 0 4.033037 -0.209977 -0.863106 28 6 0 6.325904 -0.140903 0.723251 29 6 0 5.239914 0.175334 -1.424888 30 6 0 6.396343 0.212333 -0.632999 31 6 0 7.644090 0.608529 -1.204839 32 1 0 -1.527236 -2.012057 1.021192 33 1 0 -0.379701 1.026520 1.181848 34 1 0 -1.858883 0.401616 1.947340 35 1 0 -0.152150 -2.101155 -1.710371 36 1 0 -1.796909 -2.678390 -1.369972 37 1 0 -0.404145 -3.480193 -0.623028 38 1 0 -1.071872 1.244855 -1.315699 39 1 0 -2.815569 0.094696 -2.522314 40 1 0 -5.989141 -1.481737 0.935478 41 1 0 -5.210957 -0.286980 -3.121836 42 1 0 -3.535004 2.283529 2.314785 43 1 0 3.087244 -1.361409 3.197305 44 1 0 -2.679246 4.528700 -1.090705 45 1 0 5.081673 -0.795661 2.323110 46 1 0 3.134202 -0.240140 -1.468360 47 1 0 7.219917 -0.113428 1.336947 48 1 0 5.293163 0.448429 -2.473469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611298 4.273463 6.297539 0.000000 5 N 5.076291 3.633797 6.201307 2.932850 0.000000 6 N 2.562360 5.336566 8.722052 3.130551 4.811454 7 N 5.931081 4.755617 6.548635 2.772549 1.351436 8 N 7.156870 5.001775 6.401166 4.786118 2.189809 9 N 9.352730 12.862145 15.805072 9.564159 11.109761 10 C 3.861727 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841109 12 C 3.672943 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082244 6.380911 2.822572 5.029198 15 C 1.749974 4.146094 7.839914 3.023833 4.306891 16 C 5.229522 1.352136 3.591926 3.738413 3.484637 17 C 6.259459 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260295 9.979989 4.400997 5.659789 19 C 6.536649 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661311 21 C 5.959643 3.843441 6.110969 4.205476 1.342037 22 C 1.712012 6.008833 10.154198 5.140690 5.872960 23 C 7.497747 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641265 11.141069 5.200820 6.618322 25 C 7.073214 5.395748 6.623965 4.017294 2.090244 26 C 4.702502 8.717250 12.437769 6.551678 7.704230 27 C 4.977127 8.086896 11.095163 4.947724 6.751972 28 C 6.077594 9.996613 13.545154 7.479634 8.732980 29 C 6.294650 9.450005 12.317840 6.116712 7.902011 30 C 6.767109 10.331490 13.496067 7.297114 8.826242 31 C 8.191692 11.722951 14.757047 8.523708 10.066347 32 H 2.767194 2.330721 6.076319 3.305023 4.107746 33 H 3.271510 3.895851 7.443262 2.596875 2.072908 34 H 3.416533 2.313808 6.347285 3.356036 2.059651 35 H 4.384797 4.944500 6.934635 2.537649 5.198430 36 H 4.784306 3.889185 5.444186 3.110261 5.176052 37 H 3.821171 4.586115 7.065067 3.851676 5.940613 38 H 5.208533 4.606882 6.390357 0.977352 2.436918 39 H 6.469769 4.494315 4.497759 2.325109 3.851598 40 H 6.938156 2.570367 2.609880 5.841435 5.228936 41 H 8.360948 5.195106 2.599123 4.755732 5.454046 42 H 5.867137 3.474772 6.139169 4.881627 2.131632 43 H 2.446142 6.819236 11.113441 6.186268 6.699515 44 H 8.006393 6.396647 7.120234 4.610803 3.131536 45 H 4.433270 8.677883 12.667402 7.033607 7.911626 46 H 4.909592 7.482805 10.182109 4.047958 6.144035 47 H 6.775665 10.845185 14.532695 8.509016 9.614210 48 H 7.118505 9.937721 12.445367 6.287136 8.240389 6 7 8 9 10 6 N 0.000000 7 N 5.088822 0.000000 8 N 6.961239 2.254297 0.000000 9 N 7.613483 10.716043 12.702587 0.000000 10 C 3.235611 2.974556 4.501467 10.398365 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587525 2.428937 3.609078 10.452414 1.547258 13 C 4.676027 3.424881 4.416608 11.840973 1.535096 14 C 3.026135 5.383527 7.029940 10.099620 2.553896 15 C 1.299012 4.887157 6.495315 8.873472 2.558825 16 C 5.525091 4.317712 4.702750 12.939264 2.577695 17 C 5.504636 3.703808 4.731886 12.236491 2.548745 18 C 1.377602 5.989171 7.753956 6.865817 4.444515 19 C 6.855589 5.240284 5.255442 14.236035 3.867907 20 C 6.839731 4.733352 5.278888 13.589660 3.844831 21 C 6.057684 2.198940 1.324455 12.294823 3.606644 22 C 2.315159 6.471165 7.940737 7.774675 4.816505 23 C 7.399733 5.388402 5.502324 14.508878 4.333005 24 C 2.454786 6.709740 8.604557 5.395753 5.557215 25 C 6.397763 1.323696 1.353540 11.750807 4.127449 26 C 3.746061 7.844692 9.621576 4.833155 6.830242 27 C 2.830684 6.575744 8.653553 4.833759 5.640906 28 C 4.880602 8.714416 10.557809 3.511179 7.934384 29 C 4.216333 7.586793 9.679922 3.511461 6.932335 30 C 5.073882 8.603495 10.589338 2.591980 7.984041 31 C 6.468447 9.739223 11.730333 1.163398 9.302877 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968122 2.734436 4.159939 9.479736 2.160925 34 H 4.072498 3.303534 3.919849 11.136472 2.194391 35 H 2.799424 5.293156 7.178367 9.319617 2.833891 36 H 4.064510 5.510432 6.986864 11.066694 2.768308 37 H 3.257284 6.387229 7.988550 10.135129 3.502384 38 H 3.792719 1.917767 4.052257 9.743636 1.934183 39 H 5.279519 3.546137 4.960084 11.537760 2.710504 40 H 7.586390 6.078184 5.814091 15.073748 4.730559 41 H 7.581716 5.306685 5.862219 14.000034 4.714273 42 H 6.411235 3.228129 2.153159 12.900972 4.016815 43 H 3.359273 7.332950 8.684361 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910593 4.961050 45 H 4.111163 8.216800 9.829380 5.633541 7.108603 46 H 2.449313 5.886257 8.046001 5.652444 4.880061 47 H 5.847182 9.637795 11.398998 3.494314 8.904800 48 H 4.844582 7.763449 9.920144 3.495027 7.270892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815500 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922746 18 C 3.676212 4.456672 5.914871 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835173 5.829493 20 C 4.749003 4.804776 2.442769 4.687725 6.175761 21 C 4.909942 2.534026 3.634214 6.128983 5.439057 22 C 3.914240 4.586003 6.197326 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178836 6.532324 24 C 4.942787 5.582783 7.054381 5.333763 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689309 8.338095 6.625600 4.732210 27 C 5.223746 5.875250 7.086121 5.359648 4.123700 28 C 7.366292 7.826487 9.445893 7.697770 5.979906 29 C 6.586620 7.140476 8.356290 6.634312 5.509398 30 C 7.548871 8.029318 9.459582 7.706718 6.310197 31 C 8.923279 9.353621 10.760049 9.011947 7.720580 32 H 1.094152 2.815109 2.634554 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149899 2.577706 34 H 2.768077 1.089821 2.828882 4.236820 3.133365 35 H 2.167458 4.190732 3.543049 1.090968 2.748134 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703081 4.011841 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787114 3.751507 39 H 3.766646 3.870781 2.131077 3.653699 4.951642 40 H 5.147964 5.092832 3.427755 5.608560 6.468563 41 H 5.633611 5.711391 3.427791 5.397043 7.033971 42 H 5.103167 2.873593 3.943449 6.408188 5.626061 43 H 4.947997 5.465564 7.199422 5.796727 3.498568 44 H 6.490817 4.461997 5.036976 7.289450 6.982578 45 H 6.362571 6.836580 8.595463 6.947040 4.864008 46 H 4.570772 5.310920 6.255399 4.579357 3.716538 47 H 8.305816 8.711473 10.422778 8.680761 6.876344 48 H 7.048975 7.594118 8.615192 6.951253 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647831 6.826176 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781766 4.309110 6.827464 4.543664 4.997731 22 C 6.662616 7.301202 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925055 7.809669 1.470285 9.275883 9.177869 25 C 4.912171 4.342334 7.250510 5.585157 5.076781 26 C 9.127204 9.158425 2.511253 10.494137 10.525075 27 C 8.140908 7.606729 2.482740 9.439735 8.975037 28 C 10.326646 10.156587 3.780623 11.685516 11.535636 29 C 9.462352 8.776049 3.762771 10.744373 10.134177 30 C 10.482946 9.991067 4.273865 11.805228 11.364135 31 C 11.829587 11.210140 5.702428 13.137345 12.573367 32 H 2.737798 3.858628 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631657 5.471888 5.749162 34 H 2.893255 4.122132 4.798128 4.169418 5.116659 35 H 4.551241 3.846310 4.098239 5.569461 4.994491 36 H 3.348444 3.009597 5.347761 4.130440 3.848965 37 H 4.528409 4.636723 4.297039 5.490394 5.579892 38 H 4.023034 2.900098 4.938675 5.077836 4.220808 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657225 1.083440 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714911 4.803129 7.102348 4.405323 5.371411 43 H 7.581396 8.341025 2.220567 8.923290 9.593642 44 H 5.798494 4.892562 7.953098 6.368148 5.533625 45 H 9.240653 9.541342 2.745902 10.611873 10.883763 46 H 7.390992 6.660396 2.670816 8.642614 8.014198 47 H 11.251058 11.180446 4.655795 12.619627 12.559112 48 H 9.810322 8.867549 4.630082 11.036490 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077949 8.854758 0.000000 24 C 7.822935 2.538639 9.811933 0.000000 25 C 2.090977 7.663039 5.632905 7.946359 0.000000 26 C 8.830665 3.025702 11.106257 1.403773 9.025295 27 C 8.031116 3.778099 9.783538 1.403212 7.805873 28 C 9.876399 4.409679 12.213745 2.425948 9.857872 29 C 9.165596 4.960027 11.018938 2.426825 8.749866 30 C 10.033529 5.219238 12.179915 2.803774 9.736811 31 C 11.262237 6.624175 13.451620 4.232355 10.816426 32 H 4.950273 4.211314 4.844226 5.688429 6.038185 33 H 3.198283 3.824957 6.132055 4.663254 3.871270 34 H 2.646829 4.614805 5.108140 6.064825 4.137726 35 H 6.410498 4.871162 5.727881 4.901398 6.527615 36 H 6.153622 5.781470 4.316398 6.398543 6.582249 37 H 7.009698 4.633990 5.933043 5.355791 7.593166 38 H 3.677170 5.671228 5.124641 5.634725 3.139005 39 H 4.687867 7.285991 3.372942 7.434717 4.277019 40 H 5.057937 8.515108 2.162728 9.989814 6.336214 41 H 5.779421 9.439990 2.145514 9.850575 5.539736 42 H 1.081145 6.945179 5.175627 8.212585 3.150593 43 H 7.615051 1.080595 9.826145 2.948869 8.471592 44 H 3.136721 8.480723 6.223412 8.507933 1.081489 45 H 8.950200 2.727993 11.343156 2.165823 9.370929 46 H 7.464063 4.044412 8.887657 2.147325 7.138199 47 H 10.707036 5.068363 13.198933 3.408810 10.747348 48 H 9.519486 5.902180 11.178834 3.409979 8.883748 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709282 5.018269 6.821901 6.252973 7.061965 34 H 7.066443 6.556475 8.293579 7.862318 8.651169 35 H 6.254616 4.670139 7.192377 5.859885 7.028209 36 H 7.706285 6.351239 8.763590 7.593657 8.719449 37 H 6.540795 5.517293 7.632619 6.772094 7.738312 38 H 6.935350 5.327426 7.797739 6.402690 7.570100 39 H 8.812970 7.053311 9.703387 8.130292 9.404396 40 H 11.149519 10.261400 12.389642 11.593485 12.598818 41 H 11.224028 9.516260 12.161627 10.597833 11.881626 42 H 9.152986 8.578566 10.278538 9.768768 10.564608 43 H 2.917315 4.325188 4.254350 5.325433 5.300757 44 H 9.584331 8.219587 10.304773 9.043040 10.060161 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381660 3.252015 0.000000 34 H 10.014267 2.606445 1.778893 0.000000 35 H 8.269179 3.059450 4.266036 4.749278 0.000000 36 H 9.998178 2.496876 4.716633 4.527122 1.776036 37 H 9.046007 2.473907 4.854755 4.877652 1.774137 38 H 8.739862 4.034339 2.600868 3.460905 3.492483 39 H 10.554821 4.319101 4.530184 4.581184 3.546098 40 H 13.957621 4.494128 6.149624 4.650798 6.438529 41 H 13.028010 5.806062 6.602122 6.116135 5.556527 42 H 11.839152 4.914933 3.580440 2.546762 6.846242 43 H 6.635086 5.143174 4.667331 5.397670 5.926734 44 H 11.043190 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869364 7.053083 6.735443 46 H 4.596605 5.573739 4.579907 6.083564 3.784449 47 H 2.676157 8.956405 7.686204 9.113860 8.220984 48 H 2.676175 8.048881 6.773250 8.408180 6.060869 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990048 4.822005 0.000000 39 H 3.171051 4.711909 2.412315 0.000000 40 H 4.931723 6.133103 6.056538 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420206 7.187038 4.508467 5.357807 4.701331 43 H 6.815380 5.592315 6.667688 8.347303 9.354737 44 H 7.266269 8.338896 3.663047 4.661382 7.154452 45 H 8.031090 6.780902 7.434430 9.307916 11.178513 46 H 5.501872 4.871594 4.463135 6.051670 9.516060 47 H 9.757540 8.561713 8.811085 10.753984 13.285807 48 H 7.827121 7.163624 6.518312 8.116591 11.943067 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485517 7.610426 0.000000 44 H 5.807394 4.167791 9.291545 0.000000 45 H 11.655231 9.150333 2.249896 10.011734 0.000000 46 H 8.507517 8.072137 4.798737 7.528654 4.298429 47 H 13.207478 11.062092 4.700784 11.199833 2.451540 48 H 10.549774 10.209383 6.348170 9.062006 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359774682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 3198 2885. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003133 -0.000002164 2 9 0.000000303 -0.000002328 -0.000000760 3 9 -0.000000170 0.000001405 -0.000000200 4 8 -0.000000183 0.000001465 0.000000581 5 7 -0.000000048 -0.000001053 0.000003092 6 7 0.000000087 -0.000000217 -0.000001390 7 7 -0.000000117 0.000000332 0.000003676 8 7 -0.000000003 -0.000001219 0.000005334 9 7 -0.000000314 0.000002441 -0.000000032 10 6 -0.000000026 0.000000047 0.000000139 11 6 0.000000082 -0.000000356 -0.000001696 12 6 0.000000131 -0.000001382 0.000001331 13 6 -0.000000088 0.000000425 -0.000000057 14 6 -0.000000012 0.000001081 -0.000002883 15 6 0.000000192 -0.000001102 -0.000001589 16 6 0.000000074 -0.000000791 -0.000000403 17 6 -0.000000215 0.000001977 0.000000390 18 6 0.000000146 -0.000001224 -0.000001445 19 6 0.000000141 -0.000000490 -0.000000437 20 6 -0.000000311 0.000002341 0.000000271 21 6 0.000000041 -0.000001833 0.000003808 22 6 0.000000427 -0.000002823 -0.000001825 23 6 -0.000000144 0.000001098 -0.000000158 24 6 0.000000132 -0.000000435 -0.000001165 25 6 -0.000000325 0.000000335 0.000005154 26 6 0.000000261 -0.000001334 -0.000001277 27 6 -0.000000102 0.000001255 -0.000000848 28 6 0.000000085 -0.000000611 -0.000000984 29 6 -0.000000217 0.000001966 -0.000000426 30 6 -0.000000094 0.000001085 -0.000000623 31 6 -0.000000225 0.000001823 -0.000000262 32 1 0.000000264 -0.000001352 -0.000002131 33 1 0.000000127 -0.000001488 0.000001434 34 1 0.000000279 -0.000002494 0.000000860 35 1 -0.000000160 0.000002073 -0.000002440 36 1 -0.000000071 0.000001578 -0.000002906 37 1 0.000000069 0.000000727 -0.000004105 38 1 -0.000000265 0.000001558 0.000001805 39 1 -0.000000376 0.000002941 0.000000649 40 1 0.000000204 -0.000001465 -0.000000816 41 1 -0.000000463 0.000003569 0.000000526 42 1 0.000000266 -0.000003020 0.000003404 43 1 0.000000533 -0.000003814 -0.000002028 44 1 -0.000000377 0.000001189 0.000006075 45 1 0.000000399 -0.000002628 -0.000001620 46 1 -0.000000209 0.000001926 -0.000000637 47 1 0.000000203 -0.000001318 -0.000001096 48 1 -0.000000399 0.000003274 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001648 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 0.000000020 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 16 17 18 19 20 21 22 23 24 25 26 27 28 85 DE= -2.73D-12 DEPred=-1.36D-11 R= 2.00D-01 Trust test= 2.00D-01 RLast= 7.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00228 0.00317 0.00343 0.00476 Eigenvalues --- 0.00539 0.00991 0.01239 0.01427 0.01509 Eigenvalues --- 0.01797 0.01834 0.01913 0.02063 0.02066 Eigenvalues --- 0.02127 0.02132 0.02161 0.02166 0.02176 Eigenvalues --- 0.02189 0.02191 0.02205 0.02213 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02284 0.02458 Eigenvalues --- 0.02507 0.02740 0.02974 0.03862 0.04303 Eigenvalues --- 0.04789 0.04962 0.05238 0.05580 0.05601 Eigenvalues --- 0.05685 0.05903 0.06249 0.06337 0.06863 Eigenvalues --- 0.07609 0.08045 0.08858 0.09353 0.12407 Eigenvalues --- 0.13683 0.14687 0.15428 0.15957 0.15999 Eigenvalues --- 0.16006 0.16010 0.16017 0.16032 0.16047 Eigenvalues --- 0.16081 0.16116 0.16329 0.16614 0.17453 Eigenvalues --- 0.18290 0.18654 0.19918 0.20712 0.22050 Eigenvalues --- 0.22501 0.22841 0.23106 0.23667 0.23990 Eigenvalues --- 0.24254 0.24377 0.24768 0.24967 0.25011 Eigenvalues --- 0.25264 0.25769 0.25882 0.26411 0.27044 Eigenvalues --- 0.28281 0.29372 0.29768 0.30980 0.31768 Eigenvalues --- 0.32596 0.33336 0.33436 0.34361 0.34448 Eigenvalues --- 0.34535 0.34543 0.34757 0.34865 0.35237 Eigenvalues --- 0.35409 0.35448 0.35481 0.35498 0.35544 Eigenvalues --- 0.35604 0.35686 0.35931 0.36074 0.36286 Eigenvalues --- 0.38355 0.41303 0.41636 0.41950 0.42545 Eigenvalues --- 0.42950 0.43493 0.43919 0.45675 0.46072 Eigenvalues --- 0.46854 0.46911 0.47294 0.47584 0.47849 Eigenvalues --- 0.48086 0.48516 0.49859 0.52151 0.52436 Eigenvalues --- 0.53333 0.55394 0.55651 0.57941 0.61521 Eigenvalues --- 0.62172 0.65757 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-4.99498962D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73309 0.26691 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 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-0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.759462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715040 2.562902 2 9 0 -3.569145 -1.141898 1.732311 3 9 0 -7.010468 -1.112026 -1.437627 4 8 0 -0.873478 0.289535 -1.258819 5 7 0 -2.130163 2.040753 0.730048 6 7 0 1.550133 -1.017926 0.230144 7 7 0 -1.822774 2.742868 -0.383023 8 7 0 -3.484074 3.761738 0.750045 9 7 0 8.660246 0.931236 -1.670430 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256359 12 6 0 -1.437744 0.801623 1.025187 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805406 -2.514188 -0.940390 15 6 0 0.478308 -1.383656 0.866432 16 6 0 -3.968969 -0.907079 0.462164 17 6 0 -3.519361 -0.243076 -1.770074 18 6 0 2.652041 -0.968853 1.055479 19 6 0 -5.304213 -1.134358 0.171256 20 6 0 -4.851054 -0.457112 -2.113409 21 6 0 -3.121544 2.659960 1.389450 22 6 0 2.404127 -1.316496 2.361226 23 6 0 -5.722502 -0.899726 -1.130320 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665000 3.762548 -0.327539 26 6 0 5.114076 -0.524565 1.273158 27 6 0 4.033036 -0.209984 -0.863106 28 6 0 6.325896 -0.140885 0.723260 29 6 0 5.239913 0.175335 -1.424885 30 6 0 6.396339 0.212345 -0.632991 31 6 0 7.644085 0.608549 -1.204828 32 1 0 -1.527239 -2.012063 1.021185 33 1 0 -0.379691 1.026513 1.181836 34 1 0 -1.858870 0.401614 1.947335 35 1 0 -0.152152 -2.101162 -1.710377 36 1 0 -1.796913 -2.678393 -1.369980 37 1 0 -0.404152 -3.480201 -0.623035 38 1 0 -1.071872 1.244847 -1.315710 39 1 0 -2.815575 0.094689 -2.522316 40 1 0 -5.989142 -1.481722 0.935491 41 1 0 -5.210967 -0.286979 -3.121828 42 1 0 -3.534980 2.283536 2.314788 43 1 0 3.087241 -1.361433 3.197300 44 1 0 -2.679238 4.528696 -1.090713 45 1 0 5.081664 -0.795644 2.323118 46 1 0 3.134204 -0.240155 -1.468363 47 1 0 7.219907 -0.113399 1.336959 48 1 0 5.293164 0.448425 -2.473466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076297 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811445 7 N 5.931091 4.755613 6.548631 2.772548 1.351436 8 N 7.156875 5.001772 6.401167 4.786119 2.189809 9 N 9.352730 12.862136 15.805075 9.564156 11.109737 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841108 12 C 3.672949 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661311 21 C 5.959646 3.843439 6.110971 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872959 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618308 25 C 7.073223 5.395744 6.623961 4.017294 2.090244 26 C 4.702503 8.717239 12.437767 6.551677 7.704209 27 C 4.977127 8.086892 11.095168 4.947725 6.751961 28 C 6.077594 9.996603 13.545153 7.479631 8.732957 29 C 6.294650 9.450000 12.317845 6.116712 7.901996 30 C 6.767109 10.331481 13.496069 7.297112 8.826221 31 C 8.191692 11.722942 14.757049 8.523706 10.066324 32 H 2.767192 2.330723 6.076317 3.305023 4.107748 33 H 3.271520 3.895851 7.443262 2.596874 2.072908 34 H 3.416535 2.313808 6.347286 3.356036 2.059651 35 H 4.384794 4.944505 6.934644 2.537647 5.198429 36 H 4.784303 3.889195 5.444194 3.110255 5.176052 37 H 3.821166 4.586120 7.065071 3.851675 5.940613 38 H 5.208542 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755731 5.454048 42 H 5.867138 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186274 6.699516 44 H 8.006403 6.396643 7.120228 4.610804 3.131536 45 H 4.433271 8.677871 12.667398 7.033605 7.911604 46 H 4.909592 7.482803 10.182116 4.047962 6.144031 47 H 6.775666 10.845172 14.532693 8.509013 9.614184 48 H 7.118505 9.937717 12.445374 6.287136 8.240376 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613483 10.716022 12.702556 0.000000 10 C 3.235608 2.974555 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587515 2.428937 3.609078 10.452394 1.547258 13 C 4.676026 3.424878 4.416609 11.840970 1.535096 14 C 3.026139 5.383524 7.029941 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702749 12.939259 2.577695 17 C 5.504637 3.703806 4.731890 12.236492 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855588 5.240279 5.255441 14.236032 3.867907 20 C 6.839733 4.733349 5.278892 13.589664 3.844831 21 C 6.057673 2.198939 1.324455 12.294792 3.606645 22 C 2.315159 6.471169 7.940735 7.774675 4.816505 23 C 7.399734 5.388397 5.502325 14.508880 4.333005 24 C 2.454786 6.709731 8.604540 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750782 4.127449 26 C 3.746062 7.844676 9.621550 4.833155 6.830236 27 C 2.830684 6.575738 8.653540 4.833759 5.640904 28 C 4.880603 8.714397 10.557779 3.511179 7.934377 29 C 4.216333 7.586781 9.679904 3.511461 6.932332 30 C 5.073882 8.603478 10.589312 2.591980 7.984036 31 C 6.468447 9.739204 11.730304 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968109 2.734437 4.159939 9.479712 2.160925 34 H 4.072486 3.303534 3.919849 11.136450 2.194391 35 H 2.799428 5.293154 7.178368 9.319624 2.833891 36 H 4.064512 5.510429 6.986866 11.066700 2.768307 37 H 3.257290 6.387228 7.988551 10.135142 3.502384 38 H 3.792718 1.917766 4.052259 9.743628 1.934183 39 H 5.279522 3.546136 4.960089 11.537763 2.710504 40 H 7.586388 6.078179 5.814089 15.073743 4.730559 41 H 7.581719 5.306682 5.862224 14.000041 4.714273 42 H 6.411222 3.228129 2.153158 12.900938 4.016817 43 H 3.359273 7.332956 8.684360 7.746580 5.836440 44 H 7.099102 2.103221 2.150437 11.910570 4.961049 45 H 4.111163 8.216783 9.829351 5.633541 7.108597 46 H 2.449313 5.886257 8.045998 5.652444 4.880062 47 H 5.847183 9.637774 11.398963 3.494314 8.904793 48 H 4.844582 7.763439 9.920129 3.495027 7.270889 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586000 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582769 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689291 8.338091 6.625607 4.732210 27 C 5.223746 5.875239 7.086121 5.359651 4.123700 28 C 7.366293 7.826468 9.445889 7.697778 5.979906 29 C 6.586620 7.140462 8.356290 6.634316 5.509398 30 C 7.548871 8.029300 9.459579 7.706725 6.310197 31 C 8.923279 9.353602 10.760046 9.011954 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222907 2.410417 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626056 43 H 4.947996 5.465563 7.199421 5.796726 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836561 8.595458 6.947048 4.864009 46 H 4.570771 5.310914 6.255402 4.579357 3.716537 47 H 8.305817 8.711452 10.422772 8.680770 6.876344 48 H 7.048975 7.594106 8.615193 6.951256 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309114 6.827453 4.543665 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809671 1.470285 9.275881 9.177871 25 C 4.912168 4.342334 7.250505 5.585153 5.076780 26 C 9.127197 9.158424 2.511253 10.494132 10.525075 27 C 8.140907 7.606733 2.482740 9.439735 8.975042 28 C 10.326639 10.156586 3.780624 11.685510 11.535636 29 C 9.462350 8.776052 3.762771 10.744373 10.134183 30 C 10.482942 9.991069 4.273865 11.805225 11.364138 31 C 11.829582 11.210142 5.702428 13.137342 12.573370 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846315 4.098241 5.569469 4.994498 36 H 3.348452 3.009596 5.347763 4.130449 3.848968 37 H 4.528414 4.636723 4.297044 5.490399 5.579894 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102333 4.405328 5.371418 43 H 7.581392 8.341026 2.220567 8.923285 9.593642 44 H 5.798490 4.892560 7.953095 6.368143 5.533622 45 H 9.240645 9.541341 2.745902 10.611866 10.883761 46 H 7.390994 6.660402 2.670816 8.642618 8.014206 47 H 11.251050 11.180444 4.655795 12.619620 12.559111 48 H 9.810322 8.867554 4.630082 11.036492 10.190917 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822916 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632902 7.946347 0.000000 26 C 8.830638 3.025702 11.106255 1.403773 9.025276 27 C 8.031102 3.778099 9.783541 1.403212 7.805865 28 C 9.876369 4.409680 12.213743 2.425948 9.857849 29 C 9.165577 4.960028 11.018941 2.426825 8.749852 30 C 10.033503 5.219238 12.179916 2.803774 9.736791 31 C 11.262208 6.624175 13.451621 4.232355 10.816403 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824957 6.132055 4.663237 3.871271 34 H 2.646829 4.614797 5.108141 6.064809 4.137726 35 H 6.410499 4.871161 5.727889 4.901402 6.527614 36 H 6.153626 5.781470 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933047 5.355800 7.593166 38 H 3.677171 5.671234 5.124639 5.634724 3.139006 39 H 4.687872 7.285994 3.372942 7.434721 4.277021 40 H 5.057937 8.515103 2.162728 9.989810 6.336209 41 H 5.779426 9.439991 2.145514 9.850579 5.539735 42 H 1.081145 6.945170 5.175634 8.212564 3.150593 43 H 7.615047 1.080595 9.826142 2.948870 8.471597 44 H 3.136721 8.480728 6.223407 8.507924 1.081489 45 H 8.950171 2.727993 11.343152 2.165824 9.370907 46 H 7.464057 4.044413 8.887663 2.147325 7.138199 47 H 10.707002 5.068363 13.198929 3.408810 10.747321 48 H 9.519470 5.902180 11.178839 3.409979 8.883737 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709261 5.018253 6.821877 6.252954 7.061943 34 H 7.066421 6.556462 8.293556 7.862302 8.651149 35 H 6.254623 4.670142 7.192384 5.859890 7.028215 36 H 7.706291 6.351242 8.763597 7.593661 8.719455 37 H 6.540808 5.517299 7.632633 6.772102 7.738324 38 H 6.935345 5.327426 7.797732 6.402687 7.570094 39 H 8.812972 7.053317 9.703389 8.130298 9.404400 40 H 11.149512 10.261399 12.389635 11.593484 12.598814 41 H 11.224031 9.516267 12.161630 10.597841 11.881631 42 H 9.152956 8.578550 10.278505 9.768747 10.564579 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584314 8.219581 10.304752 9.043029 10.060143 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381636 3.252018 0.000000 34 H 10.014245 2.606448 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716632 4.527125 1.776036 37 H 9.046019 2.473907 4.854753 4.877653 1.774137 38 H 8.739855 4.034339 2.600868 3.460905 3.492481 39 H 10.554824 4.319098 4.530184 4.581186 3.546100 40 H 13.957617 4.494127 6.149624 4.650798 6.438538 41 H 13.028016 5.806059 6.602122 6.116136 5.556533 42 H 11.839120 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667333 5.397664 5.926733 44 H 11.043168 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844875 5.869342 7.053060 6.735450 46 H 4.596605 5.573738 4.579897 6.083556 3.784449 47 H 2.676157 8.956406 7.686179 9.113835 8.220992 48 H 2.676175 8.048881 6.773234 8.408167 6.060872 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521460 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701334 43 H 6.815379 5.592313 6.667696 8.347307 9.354730 44 H 7.266266 8.338895 3.663047 4.661383 7.154446 45 H 8.031098 6.780918 7.434425 9.307916 11.178504 46 H 5.501872 4.871595 4.463139 6.051678 9.516062 47 H 9.757548 8.561729 8.811077 10.753985 13.285799 48 H 7.827123 7.163630 6.518310 8.116598 11.943068 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610417 0.000000 44 H 5.807392 4.167790 9.291553 0.000000 45 H 11.655232 9.150299 2.249897 10.011715 0.000000 46 H 8.507527 8.072129 4.798737 7.528656 4.298429 47 H 13.207480 11.062054 4.700785 11.199808 2.451540 48 H 10.549784 10.209365 6.348171 9.061997 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362928037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3554 3034. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000413 -0.000003162 -0.000002095 2 9 0.000000332 -0.000002340 -0.000000708 3 9 -0.000000096 0.000001412 -0.000000184 4 8 -0.000000189 0.000001463 0.000000617 5 7 0.000000051 -0.000001124 0.000002909 6 7 0.000000010 -0.000000280 -0.000001330 7 7 -0.000000118 0.000000485 0.000003620 8 7 -0.000000021 -0.000001206 0.000005251 9 7 -0.000000328 0.000002439 -0.000000025 10 6 0.000000069 0.000000132 0.000000024 11 6 0.000000184 -0.000000451 -0.000001632 12 6 0.000000170 -0.000001410 0.000001308 13 6 0.000000003 0.000000436 0.000000014 14 6 -0.000000018 0.000001089 -0.000002868 15 6 0.000000267 -0.000000993 -0.000001704 16 6 0.000000049 -0.000000808 -0.000000360 17 6 -0.000000371 0.000001993 0.000000211 18 6 0.000000151 -0.000001187 -0.000001575 19 6 0.000000056 -0.000000496 -0.000000492 20 6 -0.000000268 0.000002332 0.000000337 21 6 -0.000000113 -0.000001653 0.000003899 22 6 0.000000434 -0.000002799 -0.000001819 23 6 -0.000000157 0.000001100 -0.000000232 24 6 0.000000141 -0.000000431 -0.000001159 25 6 -0.000000264 0.000000185 0.000005252 26 6 0.000000232 -0.000001349 -0.000001275 27 6 -0.000000148 0.000001235 -0.000000757 28 6 0.000000099 -0.000000639 -0.000000941 29 6 -0.000000272 0.000001987 -0.000000477 30 6 -0.000000149 0.000001043 -0.000000574 31 6 -0.000000095 0.000001862 -0.000000321 32 1 0.000000226 -0.000001349 -0.000002127 33 1 0.000000126 -0.000001497 0.000001433 34 1 0.000000238 -0.000002523 0.000000919 35 1 -0.000000161 0.000002074 -0.000002440 36 1 -0.000000082 0.000001577 -0.000002912 37 1 0.000000064 0.000000733 -0.000004105 38 1 -0.000000279 0.000001550 0.000001828 39 1 -0.000000377 0.000002949 0.000000682 40 1 0.000000209 -0.000001471 -0.000000806 41 1 -0.000000448 0.000003562 0.000000569 42 1 0.000000231 -0.000003078 0.000003472 43 1 0.000000575 -0.000003806 -0.000002006 44 1 -0.000000367 0.000001165 0.000006102 45 1 0.000000362 -0.000002653 -0.000001644 46 1 -0.000000205 0.000001946 -0.000000641 47 1 0.000000222 -0.000001331 -0.000001113 48 1 -0.000000387 0.000003285 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001649 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 0.000000032 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 16 17 18 19 20 21 22 23 24 25 26 27 28 86 DE= 1.50D-11 DEPred=-1.76D-12 R=-8.53D+00 Trust test=-8.53D+00 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00215 0.00314 0.00333 0.00466 Eigenvalues --- 0.00535 0.00987 0.01211 0.01441 0.01512 Eigenvalues --- 0.01794 0.01828 0.01921 0.02063 0.02066 Eigenvalues --- 0.02127 0.02133 0.02161 0.02167 0.02176 Eigenvalues --- 0.02189 0.02190 0.02204 0.02214 0.02232 Eigenvalues --- 0.02239 0.02261 0.02268 0.02283 0.02459 Eigenvalues --- 0.02507 0.02740 0.02987 0.03866 0.04244 Eigenvalues --- 0.04776 0.04955 0.05251 0.05577 0.05603 Eigenvalues --- 0.05686 0.05906 0.06231 0.06338 0.06860 Eigenvalues --- 0.07627 0.08030 0.08849 0.09342 0.12380 Eigenvalues --- 0.13716 0.14505 0.15285 0.15945 0.15998 Eigenvalues --- 0.16007 0.16010 0.16015 0.16035 0.16050 Eigenvalues --- 0.16064 0.16118 0.16303 0.16583 0.17452 Eigenvalues --- 0.18324 0.18607 0.19681 0.20829 0.22034 Eigenvalues --- 0.22482 0.22800 0.23162 0.23711 0.23992 Eigenvalues --- 0.24248 0.24395 0.24778 0.24972 0.25009 Eigenvalues --- 0.25257 0.25777 0.25880 0.26447 0.27093 Eigenvalues --- 0.28288 0.29390 0.29804 0.30939 0.31874 Eigenvalues --- 0.32387 0.33368 0.33521 0.34392 0.34453 Eigenvalues --- 0.34535 0.34545 0.34754 0.34892 0.35224 Eigenvalues --- 0.35408 0.35447 0.35479 0.35498 0.35552 Eigenvalues --- 0.35601 0.35683 0.35938 0.36065 0.36266 Eigenvalues --- 0.38424 0.41291 0.41743 0.41963 0.42527 Eigenvalues --- 0.42899 0.43540 0.43972 0.45647 0.45897 Eigenvalues --- 0.46855 0.46965 0.47293 0.47568 0.47831 Eigenvalues --- 0.48066 0.48545 0.49998 0.52053 0.52377 Eigenvalues --- 0.53370 0.55445 0.55781 0.58148 0.61548 Eigenvalues --- 0.62096 0.65780 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.46069842D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37190 0.62810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 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1.98166 0.00000 -0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 0.00000 0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 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2.11086 A73 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A74 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 -0.00000 0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 -0.00000 0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 0.00000 -0.00000 0.00000 -0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 -0.00000 0.00000 -2.80441 D6 -0.72515 0.00000 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-3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.388785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715025 2.562907 2 9 0 -3.569148 -1.141902 1.732308 3 9 0 -7.010463 -1.112034 -1.437639 4 8 0 -0.873476 0.289542 -1.258812 5 7 0 -2.130171 2.040754 0.730053 6 7 0 1.550134 -1.017923 0.230145 7 7 0 -1.822779 2.742872 -0.383015 8 7 0 -3.484087 3.761735 0.750046 9 7 0 8.660250 0.931218 -1.670440 10 6 0 -1.561192 -0.210089 -0.138939 11 6 0 -0.886808 -1.562547 0.256363 12 6 0 -1.437750 0.801625 1.025193 13 6 0 -3.038172 -0.457744 -0.476160 14 6 0 -0.805404 -2.514184 -0.940385 15 6 0 0.478309 -1.383649 0.866436 16 6 0 -3.968969 -0.907083 0.462161 17 6 0 -3.519357 -0.243075 -1.770075 18 6 0 2.652043 -0.968848 1.055480 19 6 0 -5.304212 -1.134365 0.171249 20 6 0 -4.851048 -0.457113 -2.113414 21 6 0 -3.121557 2.659957 1.389450 22 6 0 2.404128 -1.316484 2.361229 23 6 0 -5.722499 -0.899732 -1.130329 24 6 0 3.948669 -0.565584 0.491674 25 6 0 -2.665008 3.762550 -0.327534 26 6 0 5.114081 -0.524572 1.273154 27 6 0 4.033037 -0.209980 -0.863106 28 6 0 6.325901 -0.140897 0.723254 29 6 0 5.239914 0.175333 -1.424887 30 6 0 6.396342 0.212336 -0.632997 31 6 0 7.644089 0.608535 -1.204836 32 1 0 -1.527237 -2.012059 1.021190 33 1 0 -0.379698 1.026518 1.181845 34 1 0 -1.858879 0.401615 1.947338 35 1 0 -0.152150 -2.101157 -1.710372 36 1 0 -1.796910 -2.678391 -1.369975 37 1 0 -0.404147 -3.480196 -0.623030 38 1 0 -1.071872 1.244853 -1.315702 39 1 0 -2.815570 0.094694 -2.522314 40 1 0 -5.989142 -1.481732 0.935481 41 1 0 -5.210959 -0.286979 -3.121834 42 1 0 -3.534997 2.283530 2.314786 43 1 0 3.087243 -1.361416 3.197303 44 1 0 -2.679244 4.528699 -1.090707 45 1 0 5.081670 -0.795654 2.323113 46 1 0 3.134203 -0.240146 -1.468361 47 1 0 7.219914 -0.113417 1.336951 48 1 0 5.293163 0.448426 -2.473469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611300 4.273463 6.297539 0.000000 5 N 5.076293 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336565 8.722052 3.130551 4.811451 7 N 5.931084 4.755615 6.548634 2.772549 1.351436 8 N 7.156871 5.001773 6.401165 4.786118 2.189809 9 N 9.352730 12.862142 15.805073 9.564158 11.109754 10 C 3.861727 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672945 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082246 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839914 3.023834 4.306891 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260293 9.979988 4.400997 5.659786 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661311 21 C 5.959644 3.843439 6.110969 4.205477 1.342037 22 C 1.712012 6.008832 10.154198 5.140692 5.872960 23 C 7.497746 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641263 11.141070 5.200820 6.618317 25 C 7.073217 5.395746 6.623963 4.017294 2.090244 26 C 4.702502 8.717247 12.437768 6.551677 7.704223 27 C 4.977127 8.086895 11.095164 4.947724 6.751970 28 C 6.077594 9.996610 13.545153 7.479632 8.732973 29 C 6.294650 9.450004 12.317841 6.116712 7.902007 30 C 6.767109 10.331487 13.496067 7.297113 8.826236 31 C 8.191692 11.722949 14.757047 8.523707 10.066340 32 H 2.767193 2.330722 6.076319 3.305023 4.107747 33 H 3.271513 3.895851 7.443262 2.596875 2.072908 34 H 3.416534 2.313808 6.347285 3.356036 2.059651 35 H 4.384796 4.944502 6.934638 2.537648 5.198430 36 H 4.784305 3.889188 5.444188 3.110259 5.176051 37 H 3.821170 4.586117 7.065068 3.851676 5.940613 38 H 5.208536 4.606882 6.390356 0.977352 2.436918 39 H 6.469769 4.494315 4.497759 2.325109 3.851599 40 H 6.938155 2.570367 2.609880 5.841436 5.228935 41 H 8.360948 5.195107 2.599123 4.755732 5.454047 42 H 5.867137 3.474771 6.139171 4.881628 2.131632 43 H 2.446142 6.819234 11.113441 6.186269 6.699515 44 H 8.006396 6.396645 7.120231 4.610804 3.131536 45 H 4.433271 8.677880 12.667400 7.033605 7.911618 46 H 4.909592 7.482805 10.182111 4.047959 6.144035 47 H 6.775666 10.845181 14.532694 8.509014 9.614201 48 H 7.118505 9.937720 12.445369 6.287136 8.240386 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961236 2.254297 0.000000 9 N 7.613483 10.716037 12.702578 0.000000 10 C 3.235610 2.974556 4.501467 10.398363 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587522 2.428937 3.609078 10.452408 1.547258 13 C 4.676027 3.424880 4.416608 11.840972 1.535096 14 C 3.026136 5.383526 7.029940 10.099622 2.553896 15 C 1.299012 4.887158 6.495314 8.873472 2.558825 16 C 5.525090 4.317711 4.702749 12.939262 2.577695 17 C 5.504636 3.703808 4.731887 12.236491 2.548745 18 C 1.377602 5.989170 7.753953 6.865817 4.444514 19 C 6.855589 5.240282 5.255440 14.236034 3.867907 20 C 6.839731 4.733350 5.278889 13.589661 3.844831 21 C 6.057681 2.198940 1.324455 12.294814 3.606644 22 C 2.315159 6.471166 7.940737 7.774675 4.816505 23 C 7.399733 5.388400 5.502324 14.508878 4.333005 24 C 2.454786 6.709737 8.604552 5.395753 5.557213 25 C 6.397762 1.323696 1.353540 11.750800 4.127449 26 C 3.746061 7.844687 9.621567 4.833155 6.830240 27 C 2.830684 6.575743 8.653550 4.833759 5.640905 28 C 4.880603 8.714410 10.557799 3.511179 7.934382 29 C 4.216333 7.586790 9.679918 3.511461 6.932334 30 C 5.073882 8.603490 10.589330 2.591980 7.984039 31 C 6.468448 9.739218 11.730325 1.163398 9.302875 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968118 2.734436 4.159939 9.479729 2.160925 34 H 4.072494 3.303534 3.919849 11.136466 2.194391 35 H 2.799425 5.293156 7.178368 9.319619 2.833891 36 H 4.064510 5.510431 6.986864 11.066695 2.768307 37 H 3.257286 6.387229 7.988550 10.135134 3.502384 38 H 3.792719 1.917767 4.052258 9.743634 1.934183 39 H 5.279519 3.546137 4.960086 11.537760 2.710504 40 H 7.586389 6.078182 5.814089 15.073746 4.730559 41 H 7.581717 5.306684 5.862220 14.000035 4.714273 42 H 6.411231 3.228129 2.153158 12.900962 4.016816 43 H 3.359274 7.332952 8.684361 7.746580 5.836439 44 H 7.099106 2.103221 2.150437 11.910587 4.961050 45 H 4.111163 8.216794 9.829370 5.633541 7.108601 46 H 2.449313 5.886259 8.046002 5.652444 4.880062 47 H 5.847183 9.637788 11.398986 3.494314 8.904797 48 H 4.844582 7.763447 9.920141 3.495027 7.270891 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815502 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438924 4.407585 2.451916 4.835175 5.829492 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439056 22 C 3.914240 4.586002 6.197326 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178837 6.532324 24 C 4.942787 5.582779 7.054381 5.333764 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689303 8.338093 6.625603 4.732210 27 C 5.223746 5.875247 7.086121 5.359648 4.123700 28 C 7.366292 7.826481 9.445891 7.697772 5.979906 29 C 6.586620 7.140472 8.356290 6.634313 5.509398 30 C 7.548871 8.029312 9.459581 7.706720 6.310197 31 C 8.923279 9.353615 10.760047 9.011949 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149899 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167457 4.190731 3.543051 1.090968 2.748134 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718961 38 H 3.222907 2.410416 2.733131 3.787113 3.751508 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468563 41 H 5.633611 5.711391 3.427791 5.397043 7.033971 42 H 5.103167 2.873593 3.943450 6.408189 5.626059 43 H 4.947997 5.465563 7.199422 5.796727 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836574 8.595461 6.947043 4.864009 46 H 4.570771 5.310919 6.255400 4.579357 3.716538 47 H 8.305817 8.711466 10.422776 8.680764 6.876344 48 H 7.048975 7.594115 8.615193 6.951253 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647830 6.826176 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781765 4.309111 6.827461 4.543663 4.997732 22 C 6.662615 7.301203 1.373788 8.015466 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809669 1.470285 9.275883 9.177869 25 C 4.912169 4.342334 7.250509 5.585155 5.076781 26 C 9.127202 9.158424 2.511253 10.494135 10.525075 27 C 8.140908 7.606729 2.482740 9.439735 8.975038 28 C 10.326644 10.156586 3.780624 11.685514 11.535635 29 C 9.462352 8.776049 3.762771 10.744373 10.134179 30 C 10.482945 9.991067 4.273865 11.805227 11.364136 31 C 11.829585 11.210140 5.702428 13.137344 12.573368 32 H 2.737798 3.858627 4.307650 3.969671 4.826108 33 H 4.140003 4.492567 3.631653 5.471888 5.749163 34 H 2.893255 4.122132 4.798124 4.169419 5.116659 35 H 4.551244 3.846312 4.098239 5.569464 4.994494 36 H 3.348446 3.009596 5.347761 4.130443 3.848966 37 H 4.528411 4.636723 4.297041 5.490395 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714911 4.803131 7.102343 4.405324 5.371413 43 H 7.581396 8.341025 2.220567 8.923289 9.593642 44 H 5.798492 4.892561 7.953097 6.368146 5.533624 45 H 9.240651 9.541341 2.745902 10.611871 10.883762 46 H 7.390993 6.660398 2.670816 8.642615 8.014200 47 H 11.251056 11.180445 4.655795 12.619625 12.559111 48 H 9.810322 8.867550 4.630082 11.036491 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077949 8.854757 0.000000 24 C 7.822929 2.538639 9.811933 0.000000 25 C 2.090977 7.663039 5.632903 7.946356 0.000000 26 C 8.830656 3.025702 11.106256 1.403773 9.025289 27 C 8.031112 3.778099 9.783539 1.403212 7.805872 28 C 9.876390 4.409679 12.213744 2.425948 9.857865 29 C 9.165591 4.960028 11.018939 2.426825 8.749863 30 C 10.033521 5.219238 12.179915 2.803774 9.736805 31 C 11.262228 6.624175 13.451620 4.232355 10.816420 32 H 4.950273 4.211314 4.844226 5.688429 6.038185 33 H 3.198283 3.824957 6.132055 4.663248 3.871271 34 H 2.646829 4.614802 5.108140 6.064820 4.137726 35 H 6.410498 4.871161 5.727884 4.901399 6.527615 36 H 6.153623 5.781470 4.316400 6.398544 6.582248 37 H 7.009698 4.633990 5.933044 5.355794 7.593166 38 H 3.677171 5.671230 5.124640 5.634725 3.139006 39 H 4.687868 7.285991 3.372942 7.434718 4.277020 40 H 5.057936 8.515107 2.162728 9.989813 6.336211 41 H 5.779422 9.439990 2.145514 9.850576 5.539735 42 H 1.081145 6.945176 5.175629 8.212578 3.150593 43 H 7.615050 1.080595 9.826144 2.948869 8.471594 44 H 3.136721 8.480725 6.223410 8.507931 1.081489 45 H 8.950190 2.727993 11.343154 2.165823 9.370921 46 H 7.464062 4.044413 8.887659 2.147325 7.138201 47 H 10.707025 5.068363 13.198931 3.408810 10.747339 48 H 9.519482 5.902180 11.178835 3.409979 8.883746 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394484 33 H 5.709275 5.018264 6.821893 6.252968 7.061958 34 H 7.066436 6.556471 8.293572 7.862313 8.651163 35 H 6.254618 4.670139 7.192379 5.859886 7.028210 36 H 7.706287 6.351239 8.763592 7.593658 8.719450 37 H 6.540800 5.517295 7.632624 6.772096 7.738317 38 H 6.935348 5.327426 7.797736 6.402689 7.570098 39 H 8.812970 7.053312 9.703387 8.130293 9.404397 40 H 11.149517 10.261400 12.389640 11.593485 12.598817 41 H 11.224029 9.516262 12.161628 10.597835 11.881627 42 H 9.152977 8.578562 10.278528 9.768762 10.564599 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584326 8.219586 10.304767 9.043038 10.060156 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381653 3.252016 0.000000 34 H 10.014260 2.606445 1.778893 0.000000 35 H 8.269180 3.059450 4.266035 4.749277 0.000000 36 H 9.998180 2.496876 4.716633 4.527123 1.776036 37 H 9.046011 2.473907 4.854754 4.877652 1.774137 38 H 8.739860 4.034339 2.600868 3.460905 3.492483 39 H 10.554821 4.319100 4.530184 4.581185 3.546099 40 H 13.957620 4.494128 6.149624 4.650798 6.438532 41 H 13.028011 5.806061 6.602122 6.116135 5.556529 42 H 11.839143 4.914934 3.580440 2.546762 6.846242 43 H 6.635087 5.143174 4.667332 5.397668 5.926733 44 H 11.043184 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869356 7.053076 6.735445 46 H 4.596605 5.573738 4.579905 6.083562 3.784448 47 H 2.676157 8.956405 7.686196 9.113852 8.220986 48 H 2.676175 8.048881 6.773246 8.408177 6.060869 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171049 4.711908 2.412315 0.000000 40 H 4.931726 6.133105 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420208 7.187038 4.508468 5.357809 4.701331 43 H 6.815380 5.592315 6.667690 8.347304 9.354736 44 H 7.266268 8.338896 3.663047 4.661383 7.154449 45 H 8.031093 6.780908 7.434428 9.307915 11.178511 46 H 5.501872 4.871594 4.463137 6.051672 9.516061 47 H 9.757543 8.561719 8.811082 10.753984 13.285805 48 H 7.827121 7.163626 6.518312 8.116592 11.943067 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485517 7.610423 0.000000 44 H 5.807393 4.167790 9.291548 0.000000 45 H 11.655231 9.150322 2.249896 10.011727 0.000000 46 H 8.507520 8.072136 4.798737 7.528657 4.298429 47 H 13.207478 11.062080 4.700785 11.199825 2.451540 48 H 10.549777 10.209378 6.348170 9.062005 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360764986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2778. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000003143 -0.000002109 2 9 0.000000299 -0.000002316 -0.000000808 3 9 -0.000000204 0.000001405 -0.000000218 4 8 -0.000000203 0.000001500 0.000000595 5 7 -0.000000057 -0.000000996 0.000003012 6 7 0.000000153 -0.000000197 -0.000001412 7 7 -0.000000206 0.000000270 0.000003831 8 7 -0.000000084 -0.000001096 0.000005288 9 7 -0.000000273 0.000002463 -0.000000042 10 6 -0.000000069 0.000000053 0.000000112 11 6 0.000000071 -0.000000363 -0.000001701 12 6 0.000000080 -0.000001312 0.000001312 13 6 -0.000000102 0.000000384 0.000000035 14 6 -0.000000028 0.000001091 -0.000002854 15 6 0.000000127 -0.000001102 -0.000001607 16 6 0.000000156 -0.000000772 -0.000000439 17 6 -0.000000174 0.000001980 0.000000428 18 6 0.000000248 -0.000001207 -0.000001391 19 6 0.000000119 -0.000000483 -0.000000470 20 6 -0.000000311 0.000002350 0.000000231 21 6 0.000000209 -0.000001977 0.000003796 22 6 0.000000403 -0.000002813 -0.000001911 23 6 -0.000000126 0.000001077 -0.000000070 24 6 0.000000071 -0.000000446 -0.000001181 25 6 -0.000000251 0.000000320 0.000005096 26 6 0.000000189 -0.000001352 -0.000001304 27 6 -0.000000102 0.000001233 -0.000000729 28 6 0.000000132 -0.000000599 -0.000001034 29 6 -0.000000206 0.000001985 -0.000000442 30 6 -0.000000097 0.000001072 -0.000000588 31 6 -0.000000270 0.000001803 -0.000000255 32 1 0.000000262 -0.000001357 -0.000002137 33 1 0.000000130 -0.000001500 0.000001438 34 1 0.000000287 -0.000002504 0.000000871 35 1 -0.000000150 0.000002074 -0.000002454 36 1 -0.000000072 0.000001575 -0.000002910 37 1 0.000000078 0.000000714 -0.000004107 38 1 -0.000000246 0.000001537 0.000001793 39 1 -0.000000387 0.000002941 0.000000635 40 1 0.000000206 -0.000001460 -0.000000818 41 1 -0.000000462 0.000003568 0.000000522 42 1 0.000000240 -0.000003030 0.000003447 43 1 0.000000522 -0.000003814 -0.000002042 44 1 -0.000000386 0.000001196 0.000006081 45 1 0.000000393 -0.000002636 -0.000001617 46 1 -0.000000213 0.000001930 -0.000000654 47 1 0.000000198 -0.000001318 -0.000001100 48 1 -0.000000396 0.000003274 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001648 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 0.000000021 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 16 17 18 19 20 21 22 23 24 25 26 27 28 87 DE= 3.14D-11 DEPred=-3.39D-12 R=-9.26D+00 Trust test=-9.26D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00230 0.00298 0.00345 0.00455 Eigenvalues --- 0.00544 0.00992 0.01241 0.01432 0.01510 Eigenvalues --- 0.01797 0.01834 0.01913 0.02063 0.02065 Eigenvalues --- 0.02127 0.02132 0.02160 0.02166 0.02177 Eigenvalues --- 0.02189 0.02193 0.02205 0.02213 0.02233 Eigenvalues --- 0.02239 0.02261 0.02268 0.02286 0.02457 Eigenvalues --- 0.02507 0.02744 0.02983 0.03866 0.04285 Eigenvalues --- 0.04791 0.04964 0.05236 0.05578 0.05602 Eigenvalues --- 0.05685 0.05911 0.06237 0.06352 0.06866 Eigenvalues --- 0.07620 0.08065 0.08850 0.09360 0.12375 Eigenvalues --- 0.13690 0.14700 0.15393 0.15963 0.16000 Eigenvalues --- 0.16006 0.16010 0.16015 0.16035 0.16047 Eigenvalues --- 0.16082 0.16117 0.16356 0.16599 0.17466 Eigenvalues --- 0.18274 0.18659 0.19896 0.20864 0.22062 Eigenvalues --- 0.22514 0.22863 0.23111 0.23658 0.24011 Eigenvalues --- 0.24272 0.24375 0.24766 0.24974 0.25012 Eigenvalues --- 0.25253 0.25759 0.25879 0.26444 0.27108 Eigenvalues --- 0.28298 0.29321 0.29746 0.30819 0.31783 Eigenvalues --- 0.32529 0.33374 0.33558 0.34356 0.34448 Eigenvalues --- 0.34535 0.34544 0.34753 0.34876 0.35233 Eigenvalues --- 0.35408 0.35451 0.35486 0.35499 0.35537 Eigenvalues --- 0.35605 0.35687 0.35934 0.36085 0.36276 Eigenvalues --- 0.38387 0.41330 0.41630 0.41985 0.42605 Eigenvalues --- 0.42932 0.43536 0.43861 0.45660 0.46250 Eigenvalues --- 0.46859 0.46916 0.47316 0.47586 0.47837 Eigenvalues --- 0.48221 0.48636 0.49780 0.52224 0.52437 Eigenvalues --- 0.53391 0.55437 0.55758 0.58082 0.61569 Eigenvalues --- 0.62194 0.65801 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-5.41174443D-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: 0.98912 0.01088 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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0.00000 1.92710 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.918760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715051 2.562900 2 9 0 -3.569143 -1.141891 1.732315 3 9 0 -7.010472 -1.112021 -1.437618 4 8 0 -0.873478 0.289527 -1.258824 5 7 0 -2.130156 2.040753 0.730041 6 7 0 1.550131 -1.017928 0.230144 7 7 0 -1.822769 2.742864 -0.383034 8 7 0 -3.484061 3.761742 0.750037 9 7 0 8.660239 0.931257 -1.670422 10 6 0 -1.561191 -0.210096 -0.138946 11 6 0 -0.886811 -1.562556 0.256358 12 6 0 -1.437739 0.801622 1.025181 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805409 -2.514194 -0.940389 15 6 0 0.478306 -1.383661 0.866432 16 6 0 -3.968968 -0.907076 0.462168 17 6 0 -3.519363 -0.243081 -1.770073 18 6 0 2.652040 -0.968858 1.055479 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851057 -0.457115 -2.113405 21 6 0 -3.121532 2.659965 1.389444 22 6 0 2.404126 -1.316506 2.361225 23 6 0 -5.722505 -0.899724 -1.130314 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664991 3.762547 -0.327550 26 6 0 5.114076 -0.524578 1.273157 27 6 0 4.033031 -0.209968 -0.863100 28 6 0 6.325896 -0.140892 0.723260 29 6 0 5.239906 0.175356 -1.424877 30 6 0 6.396334 0.212355 -0.632986 31 6 0 7.644079 0.608565 -1.204821 32 1 0 -1.527242 -2.012064 1.021185 33 1 0 -0.379685 1.026511 1.181827 34 1 0 -1.858864 0.401617 1.947331 35 1 0 -0.152153 -2.101171 -1.710376 36 1 0 -1.796915 -2.678398 -1.369979 37 1 0 -0.404157 -3.480207 -0.623032 38 1 0 -1.071871 1.244839 -1.315718 39 1 0 -2.815578 0.094680 -2.522317 40 1 0 -5.989142 -1.481713 0.935500 41 1 0 -5.210971 -0.286985 -3.121824 42 1 0 -3.534966 2.283546 2.314785 43 1 0 3.087241 -1.361445 3.197299 44 1 0 -2.679230 4.528692 -1.090727 45 1 0 5.081667 -0.795670 2.323113 46 1 0 3.134197 -0.240131 -1.468355 47 1 0 7.219908 -0.113416 1.336958 48 1 0 5.293155 0.448460 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076303 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336558 8.722053 3.130551 4.811439 7 N 5.931098 4.755611 6.548629 2.772548 1.351436 8 N 7.156881 5.001772 6.401170 4.786120 2.189809 9 N 9.352730 12.862129 15.805074 9.564152 11.109718 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672954 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536643 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140699 5.872961 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641253 11.141070 5.200821 6.618299 25 C 7.073229 5.395743 6.623961 4.017294 2.090244 26 C 4.702503 8.717236 12.437768 6.551680 7.704207 27 C 4.977127 8.086885 11.095167 4.947719 6.751941 28 C 6.077594 9.996599 13.545153 7.479632 8.732951 29 C 6.294650 9.449992 12.317844 6.116705 7.901974 30 C 6.767109 10.331475 13.496068 7.297109 8.826206 31 C 8.191692 11.722936 14.757049 8.523702 10.066307 32 H 2.767192 2.330723 6.076315 3.305022 4.107749 33 H 3.271528 3.895850 7.443262 2.596874 2.072908 34 H 3.416538 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944508 6.934648 2.537646 5.198429 36 H 4.784301 3.889200 5.444197 3.110252 5.176052 37 H 3.821161 4.586123 7.065073 3.851674 5.940613 38 H 5.208548 4.606881 6.390354 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454049 42 H 5.867141 3.474774 6.139181 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186278 6.699518 44 H 8.006410 6.396641 7.120227 4.610804 3.131536 45 H 4.433272 8.677870 12.667399 7.033611 7.911610 46 H 4.909591 7.482795 10.182114 4.047950 6.144004 47 H 6.775666 10.845169 14.532694 8.509015 9.614181 48 H 7.118505 9.937708 12.445372 6.287126 8.240348 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.716004 12.702531 0.000000 10 C 3.235606 2.974554 4.501468 10.398353 0.000000 11 C 2.497198 4.452131 5.944541 10.053744 1.562114 12 C 3.587508 2.428937 3.609079 10.452380 1.547258 13 C 4.676025 3.424877 4.416611 11.840966 1.535096 14 C 3.026141 5.383523 7.029943 10.099633 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317707 4.702750 12.939254 2.577695 17 C 5.504637 3.703806 4.731893 12.236491 2.548745 18 C 1.377602 5.989166 7.753941 6.865817 4.444512 19 C 6.855587 5.240277 5.255442 14.236029 3.867906 20 C 6.839733 4.733348 5.278895 13.589663 3.844831 21 C 6.057666 2.198939 1.324455 12.294769 3.606646 22 C 2.315159 6.471173 7.940735 7.774675 4.816507 23 C 7.399734 5.388396 5.502328 14.508878 4.333005 24 C 2.454786 6.709724 8.604530 5.395753 5.557209 25 C 6.397751 1.323696 1.353540 11.750760 4.127449 26 C 3.746061 7.844677 9.621547 4.833155 6.830237 27 C 2.830684 6.575718 8.653517 4.833759 5.640897 28 C 4.880602 8.714394 10.557771 3.511179 7.934376 29 C 4.216333 7.586759 9.679877 3.511461 6.932324 30 C 5.073882 8.603465 10.589292 2.591980 7.984031 31 C 6.468447 9.739188 11.730282 1.163398 9.302865 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968100 2.734437 4.159938 9.479695 2.160925 34 H 4.072479 3.303534 3.919849 11.136435 2.194391 35 H 2.799430 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510427 6.986868 11.066705 2.768306 37 H 3.257295 6.387227 7.988552 10.135153 3.502384 38 H 3.792717 1.917766 4.052259 9.743620 1.934183 39 H 5.279522 3.546136 4.960093 11.537763 2.710504 40 H 7.586387 6.078177 5.814090 15.073740 4.730559 41 H 7.581720 5.306682 5.862228 14.000042 4.714273 42 H 6.411215 3.228129 2.153158 12.900914 4.016819 43 H 3.359273 7.332962 8.684362 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910547 4.961049 45 H 4.111163 8.216793 9.829358 5.633541 7.108600 46 H 2.449312 5.886229 8.045967 5.652444 4.880051 47 H 5.847182 9.637775 11.398959 3.494314 8.904793 48 H 4.844581 7.763409 9.920094 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586001 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582762 7.054378 5.333770 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689289 8.338091 6.625607 4.732210 27 C 5.223746 5.875223 7.086117 5.359658 4.123700 28 C 7.366292 7.826462 9.445888 7.697779 5.979906 29 C 6.586620 7.140444 8.356285 6.634323 5.509398 30 C 7.548871 8.029288 9.459576 7.706729 6.310197 31 C 8.923279 9.353588 10.760042 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711392 3.427791 5.397046 7.033973 42 H 5.103170 2.873593 3.943457 6.408194 5.626054 43 H 4.947996 5.465565 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036973 7.289448 6.982580 45 H 6.362572 6.836565 8.595460 6.947045 4.864009 46 H 4.570771 5.310892 6.255395 4.579368 3.716537 47 H 8.305817 8.711449 10.422773 8.680769 6.876344 48 H 7.048975 7.594084 8.615186 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309118 6.827447 4.543667 4.997739 22 C 6.662611 7.301205 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809671 1.470285 9.275879 9.177871 25 C 4.912167 4.342336 7.250502 5.585153 5.076781 26 C 9.127196 9.158426 2.511253 10.494131 10.525077 27 C 8.140902 7.606730 2.482740 9.439732 8.975041 28 C 10.326637 10.156587 3.780624 11.685509 11.535638 29 C 9.462345 8.776050 3.762771 10.744370 10.134181 30 C 10.482938 9.991068 4.273865 11.805222 11.364138 31 C 11.829577 11.210141 5.702428 13.137339 12.573370 32 H 2.737797 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122134 4.798110 4.169419 5.116661 35 H 4.551251 3.846318 4.098242 5.569474 4.994502 36 H 3.348456 3.009596 5.347764 4.130454 3.848968 37 H 4.528415 4.636723 4.297047 5.490401 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803140 7.102325 4.405332 5.371423 43 H 7.581390 8.341027 2.220567 8.923283 9.593642 44 H 5.798489 4.892561 7.953093 6.368142 5.533622 45 H 9.240646 9.541344 2.745902 10.611866 10.883764 46 H 7.390987 6.660398 2.670816 8.642613 8.014203 47 H 11.251049 11.180447 4.655795 12.619619 12.559113 48 H 9.810315 8.867550 4.630082 11.036487 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822905 2.538639 9.811933 0.000000 25 C 2.090977 7.663044 5.632902 7.946340 0.000000 26 C 8.830633 3.025702 11.106255 1.403773 9.025275 27 C 8.031080 3.778099 9.783539 1.403212 7.805843 28 C 9.876360 4.409680 12.213743 2.425948 9.857844 29 C 9.165552 4.960028 11.018939 2.426825 8.749827 30 C 10.033484 5.219238 12.179915 2.803774 9.736774 31 C 11.262187 6.624175 13.451619 4.232355 10.816383 32 H 4.950277 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824959 6.132056 4.663227 3.871271 34 H 2.646829 4.614796 5.108141 6.064800 4.137726 35 H 6.410500 4.871160 5.727894 4.901404 6.527614 36 H 6.153629 5.781469 4.316407 6.398549 6.582247 37 H 7.009701 4.633988 5.933048 5.355805 7.593166 38 H 3.677172 5.671239 5.124639 5.634722 3.139006 39 H 4.687875 7.285996 3.372942 7.434722 4.277023 40 H 5.057939 8.515100 2.162728 9.989808 6.336208 41 H 5.779430 9.439992 2.145514 9.850581 5.539737 42 H 1.081145 6.945167 5.175639 8.212551 3.150593 43 H 7.615047 1.080595 9.826141 2.948870 8.471601 44 H 3.136721 8.480732 6.223406 8.507917 1.081489 45 H 8.950175 2.727994 11.343153 2.165824 9.370917 46 H 7.464028 4.044412 8.887660 2.147325 7.138168 47 H 10.706997 5.068363 13.198930 3.408810 10.747321 48 H 9.519438 5.902180 11.178836 3.409979 8.883702 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709258 5.018233 6.821871 6.252933 7.061928 34 H 7.066417 6.556446 8.293549 7.862285 8.651136 35 H 6.254622 4.670149 7.192384 5.859897 7.028219 36 H 7.706291 6.351247 8.763598 7.593667 8.719458 37 H 6.540809 5.517312 7.632636 6.772115 7.738333 38 H 6.935348 5.327415 7.797732 6.402675 7.570088 39 H 8.812975 7.053315 9.703391 8.130296 9.404400 40 H 11.149510 10.261396 12.389632 11.593480 12.598811 41 H 11.224033 9.516267 12.161633 10.597841 11.881633 42 H 9.152949 8.578527 10.278494 9.768722 10.564559 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584315 8.219559 10.304749 9.043003 10.060127 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381620 3.252020 0.000000 34 H 10.014231 2.606449 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046029 2.473906 4.854753 4.877653 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492480 39 H 10.554824 4.319096 4.530184 4.581186 3.546102 40 H 13.957613 4.494126 6.149624 4.650798 6.438542 41 H 13.028017 5.806056 6.602122 6.116137 5.556537 42 H 11.839098 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667337 5.397663 5.926731 44 H 11.043148 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844875 5.869347 7.053062 6.735447 46 H 4.596605 5.573739 4.579870 6.083536 3.784461 47 H 2.676157 8.956405 7.686176 9.113831 8.220991 48 H 2.676175 8.048882 6.773207 8.408146 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701338 43 H 6.815378 5.592311 6.667702 8.347310 9.354727 44 H 7.266264 8.338894 3.663047 4.661385 7.154444 45 H 8.031096 6.780913 7.434433 9.307921 11.178503 46 H 5.501881 4.871613 4.463120 6.051674 9.516058 47 H 9.757548 8.561729 8.811080 10.753989 13.285797 48 H 7.827132 7.163647 6.518292 8.116593 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610414 0.000000 44 H 5.807393 4.167790 9.291558 0.000000 45 H 11.655236 9.150301 2.249898 10.011726 0.000000 46 H 8.507525 8.072101 4.798737 7.528625 4.298429 47 H 13.207483 11.062047 4.700785 11.199810 2.451540 48 H 10.549783 10.209334 6.348171 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364929923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3561. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1277 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3561. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000498 -0.000003156 -0.000002059 2 9 0.000000296 -0.000002323 -0.000000827 3 9 -0.000000174 0.000001401 -0.000000218 4 8 -0.000000205 0.000001497 0.000000622 5 7 -0.000000012 -0.000000998 0.000002856 6 7 0.000000202 -0.000000226 -0.000001423 7 7 -0.000000177 0.000000306 0.000003913 8 7 -0.000000120 -0.000001069 0.000005234 9 7 -0.000000295 0.000002444 -0.000000037 10 6 -0.000000042 0.000000138 0.000000015 11 6 0.000000112 -0.000000429 -0.000001689 12 6 0.000000075 -0.000001244 0.000001296 13 6 -0.000000089 0.000000371 0.000000077 14 6 -0.000000029 0.000001078 -0.000002858 15 6 0.000000118 -0.000001055 -0.000001629 16 6 0.000000173 -0.000000779 -0.000000378 17 6 -0.000000232 0.000001996 0.000000354 18 6 0.000000244 -0.000001204 -0.000001399 19 6 0.000000120 -0.000000495 -0.000000468 20 6 -0.000000281 0.000002354 0.000000243 21 6 0.000000174 -0.000001982 0.000003845 22 6 0.000000399 -0.000002772 -0.000001935 23 6 -0.000000154 0.000001069 -0.000000116 24 6 0.000000072 -0.000000442 -0.000001170 25 6 -0.000000231 0.000000266 0.000005121 26 6 0.000000141 -0.000001351 -0.000001300 27 6 -0.000000138 0.000001203 -0.000000656 28 6 0.000000119 -0.000000629 -0.000000929 29 6 -0.000000289 0.000001982 -0.000000507 30 6 -0.000000151 0.000001036 -0.000000574 31 6 -0.000000091 0.000001870 -0.000000329 32 1 0.000000240 -0.000001352 -0.000002119 33 1 0.000000143 -0.000001524 0.000001437 34 1 0.000000266 -0.000002536 0.000000903 35 1 -0.000000148 0.000002084 -0.000002452 36 1 -0.000000077 0.000001580 -0.000002909 37 1 0.000000075 0.000000722 -0.000004101 38 1 -0.000000258 0.000001522 0.000001816 39 1 -0.000000389 0.000002957 0.000000655 40 1 0.000000204 -0.000001472 -0.000000818 41 1 -0.000000459 0.000003566 0.000000548 42 1 0.000000205 -0.000003051 0.000003464 43 1 0.000000531 -0.000003799 -0.000002053 44 1 -0.000000380 0.000001192 0.000006100 45 1 0.000000364 -0.000002634 -0.000001644 46 1 -0.000000202 0.000001935 -0.000000665 47 1 0.000000229 -0.000001315 -0.000001109 48 1 -0.000000376 0.000003266 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001648 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 0.000000032 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 16 17 18 19 20 21 22 23 24 25 26 27 28 88 DE= -2.73D-12 DEPred=-1.92D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00236 0.00311 0.00327 0.00473 Eigenvalues --- 0.00541 0.00988 0.01218 0.01435 0.01512 Eigenvalues --- 0.01795 0.01838 0.01924 0.02063 0.02068 Eigenvalues --- 0.02127 0.02132 0.02163 0.02168 0.02176 Eigenvalues --- 0.02189 0.02191 0.02204 0.02213 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02283 0.02459 Eigenvalues --- 0.02508 0.02754 0.02982 0.03874 0.04324 Eigenvalues --- 0.04789 0.04965 0.05248 0.05580 0.05599 Eigenvalues --- 0.05686 0.05892 0.06240 0.06365 0.06878 Eigenvalues --- 0.07606 0.07980 0.08848 0.09340 0.12404 Eigenvalues --- 0.13528 0.14663 0.15366 0.15946 0.15997 Eigenvalues --- 0.16004 0.16010 0.16015 0.16033 0.16054 Eigenvalues --- 0.16074 0.16118 0.16330 0.16622 0.17453 Eigenvalues --- 0.18382 0.18656 0.19798 0.20608 0.22042 Eigenvalues --- 0.22495 0.22831 0.23117 0.23706 0.23957 Eigenvalues --- 0.24252 0.24375 0.24785 0.24968 0.25013 Eigenvalues --- 0.25260 0.25743 0.25876 0.26381 0.27054 Eigenvalues --- 0.28298 0.29361 0.29809 0.31149 0.31691 Eigenvalues --- 0.32602 0.33279 0.33447 0.34380 0.34446 Eigenvalues --- 0.34543 0.34550 0.34753 0.34863 0.35230 Eigenvalues --- 0.35407 0.35439 0.35480 0.35499 0.35542 Eigenvalues --- 0.35599 0.35693 0.35930 0.36120 0.36280 Eigenvalues --- 0.38374 0.41319 0.41537 0.41963 0.42524 Eigenvalues --- 0.42951 0.43470 0.43823 0.45678 0.46208 Eigenvalues --- 0.46824 0.46906 0.47312 0.47587 0.47843 Eigenvalues --- 0.48125 0.48570 0.49902 0.52258 0.52453 Eigenvalues --- 0.53402 0.55406 0.55723 0.58147 0.61584 Eigenvalues --- 0.62187 0.65682 1.26616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.03237085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05443 0.94557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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-0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 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=-1.806221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715049 2.562899 2 9 0 -3.569143 -1.141894 1.732313 3 9 0 -7.010471 -1.112022 -1.437620 4 8 0 -0.873478 0.289531 -1.258823 5 7 0 -2.130159 2.040753 0.730044 6 7 0 1.550132 -1.017927 0.230143 7 7 0 -1.822773 2.742865 -0.383029 8 7 0 -3.484066 3.761740 0.750043 9 7 0 8.660243 0.931248 -1.670424 10 6 0 -1.561191 -0.210095 -0.138945 11 6 0 -0.886811 -1.562554 0.256357 12 6 0 -1.437741 0.801622 1.025184 13 6 0 -3.038174 -0.457745 -0.476159 14 6 0 -0.805408 -2.514191 -0.940392 15 6 0 0.478307 -1.383660 0.866431 16 6 0 -3.968968 -0.907077 0.462167 17 6 0 -3.519362 -0.243079 -1.770074 18 6 0 2.652040 -0.968857 1.055479 19 6 0 -5.304214 -1.134354 0.171261 20 6 0 -4.851056 -0.457113 -2.113406 21 6 0 -3.121536 2.659963 1.389448 22 6 0 2.404126 -1.316504 2.361225 23 6 0 -5.722504 -0.899724 -1.130316 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664996 3.762547 -0.327545 26 6 0 5.114075 -0.524567 1.273159 27 6 0 4.033034 -0.209979 -0.863103 28 6 0 6.325895 -0.140884 0.723262 29 6 0 5.239911 0.175342 -1.424881 30 6 0 6.396336 0.212351 -0.632988 31 6 0 7.644082 0.608558 -1.204823 32 1 0 -1.527241 -2.012064 1.021183 33 1 0 -0.379687 1.026512 1.181830 34 1 0 -1.858866 0.401615 1.947332 35 1 0 -0.152153 -2.101166 -1.710378 36 1 0 -1.796914 -2.678395 -1.369982 37 1 0 -0.404154 -3.480204 -0.623036 38 1 0 -1.071873 1.244843 -1.315715 39 1 0 -2.815578 0.094684 -2.522317 40 1 0 -5.989141 -1.481716 0.935497 41 1 0 -5.210970 -0.286981 -3.121825 42 1 0 -3.534969 2.283542 2.314789 43 1 0 3.087241 -1.361443 3.197299 44 1 0 -2.679236 4.528693 -1.090720 45 1 0 5.081664 -0.795650 2.323118 46 1 0 3.134202 -0.240150 -1.468360 47 1 0 7.219905 -0.113400 1.336961 48 1 0 5.293161 0.448436 -2.473462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076302 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130552 4.811441 7 N 5.931096 4.755611 6.548628 2.772548 1.351436 8 N 7.156879 5.001772 6.401169 4.786120 2.189809 9 N 9.352730 12.862131 15.805076 9.564155 11.109726 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841109 12 C 3.672952 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916038 4.082252 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260285 9.979988 4.401001 5.659778 19 C 6.536643 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140699 5.872960 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641254 11.141070 5.200822 6.618303 25 C 7.073228 5.395743 6.623960 4.017294 2.090244 26 C 4.702503 8.717236 12.437767 6.551678 7.704205 27 C 4.977127 8.086888 11.095168 4.947724 6.751953 28 C 6.077594 9.996599 13.545153 7.479632 8.732951 29 C 6.294650 9.449996 12.317845 6.116710 7.901986 30 C 6.767110 10.331477 13.496069 7.297111 8.826213 31 C 8.191692 11.722938 14.757050 8.523704 10.066314 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271526 3.895850 7.443262 2.596874 2.072908 34 H 3.416537 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944507 6.934647 2.537646 5.198429 36 H 4.784301 3.889198 5.444196 3.110253 5.176052 37 H 3.821163 4.586123 7.065073 3.851674 5.940613 38 H 5.208547 4.606881 6.390354 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938148 2.570367 2.609880 5.841435 5.228933 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867139 3.474775 6.139182 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186278 6.699518 44 H 8.006408 6.396641 7.120226 4.610804 3.131536 45 H 4.433272 8.677868 12.667398 7.033607 7.911602 46 H 4.909591 7.482800 10.182117 4.047959 6.144021 47 H 6.775666 10.845168 14.532693 8.509013 9.614178 48 H 7.118505 9.937713 12.445375 6.287133 8.240364 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716014 12.702542 0.000000 10 C 3.235607 2.974554 4.501468 10.398356 0.000000 11 C 2.497198 4.452131 5.944541 10.053744 1.562114 12 C 3.587511 2.428937 3.609078 10.452386 1.547258 13 C 4.676026 3.424877 4.416611 11.840968 1.535096 14 C 3.026140 5.383523 7.029942 10.099631 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317706 4.702750 12.939256 2.577695 17 C 5.504637 3.703805 4.731893 12.236493 2.548745 18 C 1.377602 5.989168 7.753943 6.865817 4.444512 19 C 6.855587 5.240277 5.255442 14.236030 3.867906 20 C 6.839733 4.733346 5.278895 13.589665 3.844831 21 C 6.057668 2.198939 1.324455 12.294778 3.606646 22 C 2.315159 6.471173 7.940735 7.774675 4.816506 23 C 7.399734 5.388395 5.502327 14.508880 4.333005 24 C 2.454786 6.709729 8.604534 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750771 4.127449 26 C 3.746062 7.844676 9.621544 4.833155 6.830236 27 C 2.830684 6.575731 8.653531 4.833759 5.640901 28 C 4.880603 8.714395 10.557771 3.511179 7.934376 29 C 4.216333 7.586773 9.679892 3.511461 6.932329 30 C 5.073882 8.603472 10.589301 2.591980 7.984033 31 C 6.468447 9.739197 11.730291 1.163398 9.302868 32 H 3.329305 4.966740 6.102418 10.940414 2.143396 33 H 2.968103 2.734438 4.159938 9.479702 2.160925 34 H 4.072481 3.303534 3.919849 11.136441 2.194391 35 H 2.799429 5.293153 7.178369 9.319627 2.833892 36 H 4.064514 5.510427 6.986868 11.066703 2.768307 37 H 3.257293 6.387227 7.988552 10.135148 3.502384 38 H 3.792719 1.917766 4.052259 9.743625 1.934183 39 H 5.279523 3.546135 4.960093 11.537765 2.710504 40 H 7.586387 6.078176 5.814089 15.073741 4.730559 41 H 7.581720 5.306680 5.862227 14.000043 4.714273 42 H 6.411217 3.228129 2.153158 12.900923 4.016819 43 H 3.359273 7.332962 8.684362 7.746581 5.836442 44 H 7.099101 2.103221 2.150437 11.910560 4.961049 45 H 4.111164 8.216785 9.829348 5.633541 7.108597 46 H 2.449312 5.886249 8.045987 5.652444 4.880058 47 H 5.847183 9.637772 11.398955 3.494314 8.904791 48 H 4.844581 7.763429 9.920115 3.495027 7.270886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582765 7.054379 5.333769 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174296 6.689287 8.338090 6.625609 4.732210 27 C 5.223746 5.875231 7.086120 5.359654 4.123700 28 C 7.366293 7.826462 9.445888 7.697779 5.979906 29 C 6.586620 7.140453 8.356288 6.634319 5.509398 30 C 7.548871 8.029293 9.459578 7.706728 6.310197 31 C 8.923279 9.353593 10.760044 9.011957 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870782 2.131077 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947996 5.465564 7.199421 5.796725 3.498567 44 H 6.490816 4.461997 5.036973 7.289448 6.982581 45 H 6.362573 6.836560 8.595458 6.947049 4.864009 46 H 4.570771 5.310905 6.255401 4.579360 3.716537 47 H 8.305817 8.711447 10.422772 8.680771 6.876344 48 H 7.048975 7.594096 8.615191 6.951259 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309118 6.827448 4.543667 4.997739 22 C 6.662611 7.301204 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925050 7.809671 1.470285 9.275879 9.177872 25 C 4.912166 4.342335 7.250505 5.585152 5.076780 26 C 9.127196 9.158425 2.511253 10.494130 10.525076 27 C 8.140905 7.606733 2.482740 9.439734 8.975043 28 C 10.326637 10.156587 3.780624 11.685509 11.535637 29 C 9.462348 8.776053 3.762771 10.744372 10.134184 30 C 10.482940 9.991069 4.273865 11.805224 11.364140 31 C 11.829579 11.210142 5.702428 13.137341 12.573371 32 H 2.737797 3.858623 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122134 4.798111 4.169419 5.116661 35 H 4.551250 3.846317 4.098242 5.569472 4.994501 36 H 3.348455 3.009596 5.347764 4.130453 3.848968 37 H 4.528415 4.636723 4.297046 5.490401 5.579894 38 H 4.023032 2.900096 4.938679 5.077833 4.220805 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803141 7.102327 4.405333 5.371424 43 H 7.581391 8.341027 2.220567 8.923283 9.593642 44 H 5.798488 4.892560 7.953096 6.368141 5.533621 45 H 9.240644 9.541342 2.745902 10.611864 10.883762 46 H 7.390992 6.660403 2.670816 8.642617 8.014207 47 H 11.251048 11.180445 4.655795 12.619618 12.559112 48 H 9.810319 8.867554 4.630082 11.036491 10.190918 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822909 2.538639 9.811933 0.000000 25 C 2.090977 7.663044 5.632901 7.946344 0.000000 26 C 8.830631 3.025702 11.106255 1.403773 9.025273 27 C 8.031092 3.778099 9.783541 1.403212 7.805857 28 C 9.876360 4.409680 12.213743 2.425948 9.857844 29 C 9.165565 4.960028 11.018942 2.426825 8.749842 30 C 10.033491 5.219239 12.179916 2.803774 9.736783 31 C 11.262195 6.624175 13.451621 4.232355 10.816393 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824959 6.132055 4.663230 3.871272 34 H 2.646829 4.614796 5.108141 6.064803 4.137726 35 H 6.410500 4.871160 5.727892 4.901404 6.527614 36 H 6.153629 5.781469 4.316407 6.398548 6.582247 37 H 7.009701 4.633988 5.933048 5.355803 7.593166 38 H 3.677172 5.671239 5.124638 5.634725 3.139006 39 H 4.687875 7.285996 3.372942 7.434722 4.277023 40 H 5.057939 8.515100 2.162728 9.989809 6.336207 41 H 5.779430 9.439992 2.145514 9.850581 5.539736 42 H 1.081145 6.945166 5.175639 8.212555 3.150593 43 H 7.615047 1.080595 9.826141 2.948870 8.471601 44 H 3.136721 8.480732 6.223405 8.507922 1.081489 45 H 8.950167 2.727994 11.343151 2.165824 9.370908 46 H 7.464046 4.044412 8.887664 2.147325 7.138189 47 H 10.706993 5.068363 13.198929 3.408810 10.747317 48 H 9.519456 5.902180 11.178840 3.409979 8.883724 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709256 5.018243 6.821871 6.252944 7.061934 34 H 7.066416 6.556454 8.293549 7.862293 8.651141 35 H 6.254624 4.670145 7.192386 5.859893 7.028218 36 H 7.706292 6.351244 8.763598 7.593664 8.719457 37 H 6.540810 5.517304 7.632636 6.772107 7.738329 38 H 6.935347 5.327423 7.797733 6.402684 7.570093 39 H 8.812974 7.053318 9.703391 8.130299 9.404402 40 H 11.149510 10.261398 12.389632 11.593482 12.598812 41 H 11.224032 9.516269 12.161632 10.597843 11.881634 42 H 9.152947 8.578539 10.278494 9.768733 10.564566 43 H 2.917316 4.325189 4.254351 5.325434 5.300758 44 H 9.584313 8.219574 10.304749 9.043020 10.060136 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381626 3.252020 0.000000 34 H 10.014236 2.606449 1.778893 0.000000 35 H 8.269188 3.059450 4.266029 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527126 1.776036 37 H 9.046025 2.473907 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460906 3.492480 39 H 10.554825 4.319096 4.530184 4.581186 3.546101 40 H 13.957615 4.494126 6.149624 4.650798 6.438541 41 H 13.028018 5.806057 6.602122 6.116137 5.556535 42 H 11.839106 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667336 5.397663 5.926732 44 H 11.043159 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844875 5.869340 7.053057 6.735451 46 H 4.596605 5.573738 4.579886 6.083547 3.784453 47 H 2.676157 8.956406 7.686173 9.113829 8.220993 48 H 2.676175 8.048881 6.773221 8.408157 6.060875 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171044 4.711905 2.412314 0.000000 40 H 4.931738 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768715 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357819 4.701338 43 H 6.815378 5.592311 6.667702 8.347309 9.354727 44 H 7.266264 8.338894 3.663047 4.661384 7.154443 45 H 8.031099 6.780919 7.434428 9.307919 11.178502 46 H 5.501875 4.871600 4.463135 6.051679 9.516061 47 H 9.757550 8.561731 8.811078 10.753987 13.285796 48 H 7.827126 7.163637 6.518305 8.116598 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610414 0.000000 44 H 5.807391 4.167790 9.291559 0.000000 45 H 11.655233 9.150292 2.249897 10.011717 0.000000 46 H 8.507529 8.072118 4.798737 7.528648 4.298429 47 H 13.207482 11.062043 4.700785 11.199806 2.451539 48 H 10.549786 10.209350 6.348171 9.061985 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363761379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1452 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3248 564. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003154 -0.000002080 2 9 0.000000329 -0.000002334 -0.000000722 3 9 -0.000000115 0.000001413 -0.000000191 4 8 -0.000000204 0.000001455 0.000000598 5 7 0.000000001 -0.000001068 0.000002919 6 7 0.000000031 -0.000000232 -0.000001385 7 7 -0.000000130 0.000000380 0.000003710 8 7 -0.000000089 -0.000001137 0.000005287 9 7 -0.000000276 0.000002454 -0.000000046 10 6 0.000000029 0.000000133 0.000000046 11 6 0.000000145 -0.000000424 -0.000001617 12 6 0.000000120 -0.000001354 0.000001317 13 6 -0.000000041 0.000000402 0.000000032 14 6 -0.000000012 0.000001090 -0.000002873 15 6 0.000000222 -0.000001046 -0.000001709 16 6 0.000000081 -0.000000782 -0.000000437 17 6 -0.000000313 0.000001983 0.000000281 18 6 0.000000162 -0.000001204 -0.000001511 19 6 0.000000091 -0.000000494 -0.000000467 20 6 -0.000000256 0.000002346 0.000000297 21 6 0.000000028 -0.000001796 0.000003874 22 6 0.000000422 -0.000002815 -0.000001818 23 6 -0.000000188 0.000001087 -0.000000175 24 6 0.000000122 -0.000000422 -0.000001188 25 6 -0.000000238 0.000000212 0.000005203 26 6 0.000000263 -0.000001349 -0.000001257 27 6 -0.000000136 0.000001235 -0.000000765 28 6 0.000000140 -0.000000605 -0.000001009 29 6 -0.000000216 0.000001992 -0.000000453 30 6 -0.000000102 0.000001061 -0.000000584 31 6 -0.000000264 0.000001813 -0.000000248 32 1 0.000000240 -0.000001338 -0.000002135 33 1 0.000000127 -0.000001506 0.000001434 34 1 0.000000269 -0.000002510 0.000000884 35 1 -0.000000158 0.000002073 -0.000002443 36 1 -0.000000076 0.000001580 -0.000002909 37 1 0.000000065 0.000000728 -0.000004102 38 1 -0.000000260 0.000001543 0.000001829 39 1 -0.000000379 0.000002943 0.000000671 40 1 0.000000203 -0.000001465 -0.000000813 41 1 -0.000000460 0.000003562 0.000000549 42 1 0.000000234 -0.000003048 0.000003450 43 1 0.000000577 -0.000003803 -0.000002019 44 1 -0.000000375 0.000001174 0.000006094 45 1 0.000000346 -0.000002656 -0.000001638 46 1 -0.000000203 0.000001939 -0.000000647 47 1 0.000000201 -0.000001327 -0.000001113 48 1 -0.000000395 0.000003276 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000017 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 16 17 18 19 20 21 22 23 24 25 26 27 28 89 DE= -6.41D-11 DEPred=-1.81D-12 R= 3.55D+01 Trust test= 3.55D+01 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00203 0.00303 0.00337 0.00463 Eigenvalues --- 0.00538 0.00988 0.01205 0.01436 0.01513 Eigenvalues --- 0.01794 0.01832 0.01916 0.02063 0.02066 Eigenvalues --- 0.02128 0.02132 0.02160 0.02167 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02214 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02460 Eigenvalues --- 0.02507 0.02749 0.02996 0.03864 0.04245 Eigenvalues --- 0.04791 0.04964 0.05243 0.05572 0.05602 Eigenvalues --- 0.05687 0.05914 0.06236 0.06369 0.06880 Eigenvalues --- 0.07639 0.08029 0.08849 0.09352 0.12364 Eigenvalues --- 0.13733 0.14561 0.15278 0.15944 0.15999 Eigenvalues --- 0.16006 0.16009 0.16015 0.16035 0.16047 Eigenvalues --- 0.16076 0.16119 0.16307 0.16599 0.17464 Eigenvalues --- 0.18301 0.18639 0.19696 0.20850 0.22045 Eigenvalues --- 0.22494 0.22805 0.23132 0.23694 0.23957 Eigenvalues --- 0.24233 0.24379 0.24782 0.24972 0.25012 Eigenvalues --- 0.25264 0.25788 0.25871 0.26397 0.27075 Eigenvalues --- 0.28315 0.29346 0.29810 0.30864 0.31848 Eigenvalues --- 0.32347 0.33316 0.33481 0.34370 0.34450 Eigenvalues --- 0.34536 0.34545 0.34757 0.34872 0.35234 Eigenvalues --- 0.35409 0.35454 0.35480 0.35498 0.35547 Eigenvalues --- 0.35606 0.35689 0.35927 0.36072 0.36255 Eigenvalues --- 0.38399 0.41308 0.41776 0.41946 0.42492 Eigenvalues --- 0.42913 0.43481 0.43910 0.45657 0.46134 Eigenvalues --- 0.46890 0.46982 0.47246 0.47575 0.47844 Eigenvalues --- 0.48036 0.48537 0.49889 0.52056 0.52472 Eigenvalues --- 0.53405 0.55468 0.55874 0.58367 0.61518 Eigenvalues --- 0.62116 0.65791 1.26538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.45421218D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57730 0.42270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 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1.89056 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 -0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 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2.11086 A73 2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 -0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 -0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 -0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 0.00000 -0.00000 -0.00000 -0.00000 3.14007 D5 -2.80442 0.00000 0.00000 0.00001 0.00001 -2.80441 D6 -0.72516 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.007126D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715017 2.562909 2 9 0 -3.569149 -1.141906 1.732307 3 9 0 -7.010462 -1.112038 -1.437642 4 8 0 -0.873477 0.289544 -1.258811 5 7 0 -2.130174 2.040755 0.730055 6 7 0 1.550135 -1.017922 0.230145 7 7 0 -1.822778 2.742875 -0.383011 8 7 0 -3.484091 3.761735 0.750046 9 7 0 8.660253 0.931209 -1.670442 10 6 0 -1.561193 -0.210088 -0.138938 11 6 0 -0.886808 -1.562545 0.256364 12 6 0 -1.437753 0.801626 1.025194 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805402 -2.514182 -0.940385 15 6 0 0.478309 -1.383646 0.866437 16 6 0 -3.968969 -0.907086 0.462160 17 6 0 -3.519357 -0.243074 -1.770075 18 6 0 2.652043 -0.968845 1.055480 19 6 0 -5.304212 -1.134369 0.171247 20 6 0 -4.851048 -0.457114 -2.113415 21 6 0 -3.121563 2.659956 1.389450 22 6 0 2.404128 -1.316476 2.361230 23 6 0 -5.722498 -0.899735 -1.130330 24 6 0 3.948670 -0.565584 0.491674 25 6 0 -2.665007 3.762552 -0.327531 26 6 0 5.114082 -0.524573 1.273153 27 6 0 4.033038 -0.209980 -0.863107 28 6 0 6.325903 -0.140900 0.723252 29 6 0 5.239915 0.175331 -1.424889 30 6 0 6.396344 0.212332 -0.632998 31 6 0 7.644091 0.608528 -1.204838 32 1 0 -1.527236 -2.012058 1.021190 33 1 0 -0.379701 1.026519 1.181848 34 1 0 -1.858883 0.401614 1.947339 35 1 0 -0.152150 -2.101154 -1.710372 36 1 0 -1.796908 -2.678390 -1.369974 37 1 0 -0.404144 -3.480193 -0.623030 38 1 0 -1.071870 1.244856 -1.315699 39 1 0 -2.815571 0.094696 -2.522313 40 1 0 -5.989141 -1.481739 0.935479 41 1 0 -5.210959 -0.286979 -3.121834 42 1 0 -3.535006 2.283527 2.314783 43 1 0 3.087243 -1.361406 3.197305 44 1 0 -2.679241 4.528703 -1.090702 45 1 0 5.081671 -0.795655 2.323112 46 1 0 3.134204 -0.240145 -1.468362 47 1 0 7.219916 -0.113422 1.336949 48 1 0 5.293165 0.448423 -2.473470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611298 4.273462 6.297539 0.000000 5 N 5.076289 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336565 8.722052 3.130552 4.811454 7 N 5.931078 4.755618 6.548639 2.772549 1.351436 8 N 7.156868 5.001776 6.401167 4.786117 2.189809 9 N 9.352730 12.862145 15.805074 9.564161 11.109761 10 C 3.861726 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841108 12 C 3.672941 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916044 4.082244 6.380912 2.822571 5.029198 15 C 1.749974 4.146093 7.839914 3.023833 4.306891 16 C 5.229520 1.352136 3.591926 3.738413 3.484637 17 C 6.259459 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260293 9.979989 4.400998 5.659788 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661311 21 C 5.959641 3.843441 6.110968 4.205476 1.342037 22 C 1.712012 6.008831 10.154198 5.140690 5.872958 23 C 7.497746 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641264 11.141070 5.200821 6.618321 25 C 7.073212 5.395750 6.623968 4.017294 2.090244 26 C 4.702502 8.717248 12.437769 6.551679 7.704227 27 C 4.977127 8.086896 11.095165 4.947726 6.751974 28 C 6.077594 9.996612 13.545155 7.479634 8.732978 29 C 6.294650 9.450006 12.317842 6.116714 7.902013 30 C 6.767109 10.331489 13.496068 7.297116 8.826242 31 C 8.191692 11.722951 14.757048 8.523710 10.066347 32 H 2.767194 2.330720 6.076319 3.305023 4.107746 33 H 3.271508 3.895850 7.443262 2.596876 2.072908 34 H 3.416531 2.313807 6.347284 3.356036 2.059651 35 H 4.384798 4.944500 6.934636 2.537649 5.198430 36 H 4.784306 3.889186 5.444188 3.110260 5.176052 37 H 3.821172 4.586115 7.065068 3.851676 5.940613 38 H 5.208531 4.606883 6.390359 0.977352 2.436918 39 H 6.469768 4.494314 4.497759 2.325109 3.851598 40 H 6.938154 2.570367 2.609880 5.841435 5.228937 41 H 8.360948 5.195106 2.599123 4.755732 5.454047 42 H 5.867136 3.474771 6.139165 4.881626 2.131632 43 H 2.446142 6.819233 11.113440 6.186267 6.699512 44 H 8.006390 6.396649 7.120239 4.610804 3.131536 45 H 4.433270 8.677881 12.667401 7.033606 7.911622 46 H 4.909592 7.482806 10.182111 4.047961 6.144039 47 H 6.775665 10.845183 14.532695 8.509016 9.614207 48 H 7.118505 9.937722 12.445370 6.287139 8.240392 6 7 8 9 10 6 N 0.000000 7 N 5.088821 0.000000 8 N 6.961239 2.254297 0.000000 9 N 7.613483 10.716041 12.702587 0.000000 10 C 3.235612 2.974557 4.501467 10.398366 0.000000 11 C 2.497197 4.452133 5.944540 10.053744 1.562114 12 C 3.587525 2.428937 3.609078 10.452415 1.547258 13 C 4.676028 3.424884 4.416608 11.840974 1.535096 14 C 3.026135 5.383527 7.029940 10.099621 2.553896 15 C 1.299012 4.887156 6.495314 8.873472 2.558825 16 C 5.525091 4.317715 4.702751 12.939264 2.577695 17 C 5.504636 3.703811 4.731886 12.236493 2.548745 18 C 1.377602 5.989169 7.753955 6.865817 4.444515 19 C 6.855589 5.240287 5.255443 14.236036 3.867906 20 C 6.839731 4.733355 5.278888 13.589662 3.844831 21 C 6.057684 2.198939 1.324455 12.294824 3.606643 22 C 2.315159 6.471161 7.940735 7.774675 4.816504 23 C 7.399734 5.388405 5.502325 14.508880 4.333005 24 C 2.454786 6.709738 8.604555 5.395753 5.557215 25 C 6.397763 1.323696 1.353540 11.750806 4.127450 26 C 3.746061 7.844687 9.621572 4.833155 6.830242 27 C 2.830684 6.575745 8.653554 4.833759 5.640908 28 C 4.880603 8.714412 10.557806 3.511179 7.934384 29 C 4.216333 7.586793 9.679924 3.511461 6.932337 30 C 5.073882 8.603493 10.589337 2.591980 7.984042 31 C 6.468448 9.739222 11.730333 1.163398 9.302878 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968122 2.734434 4.159939 9.479737 2.160925 34 H 4.072498 3.303534 3.919849 11.136473 2.194391 35 H 2.799424 5.293157 7.178367 9.319617 2.833891 36 H 4.064509 5.510434 6.986864 11.066694 2.768307 37 H 3.257283 6.387230 7.988550 10.135129 3.502384 38 H 3.792718 1.917767 4.052257 9.743636 1.934183 39 H 5.279520 3.546139 4.960083 11.537763 2.710504 40 H 7.586390 6.078187 5.814092 15.073748 4.730559 41 H 7.581717 5.306688 5.862219 14.000037 4.714273 42 H 6.411235 3.228129 2.153159 12.900973 4.016814 43 H 3.359273 7.332945 8.684358 7.746579 5.836438 44 H 7.099106 2.103221 2.150437 11.910591 4.961050 45 H 4.111163 8.216794 9.829375 5.633541 7.108602 46 H 2.449313 5.886260 8.046005 5.652444 4.880064 47 H 5.847183 9.637790 11.398993 3.494314 8.904800 48 H 4.844582 7.763451 9.920147 3.495027 7.270894 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815500 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456671 5.914871 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835173 5.829492 20 C 4.749003 4.804776 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634214 6.128983 5.439057 22 C 3.914240 4.586001 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178837 6.532324 24 C 4.942787 5.582782 7.054382 5.333763 3.585119 25 C 5.644430 3.478952 4.239369 6.575037 6.147305 26 C 6.174296 6.689307 8.338094 6.625601 4.732210 27 C 5.223747 5.875252 7.086122 5.359647 4.123701 28 C 7.366292 7.826486 9.445893 7.697771 5.979906 29 C 6.586620 7.140477 8.356292 6.634311 5.509399 30 C 7.548871 8.029318 9.459583 7.706719 6.310197 31 C 8.923279 9.353621 10.760050 9.011947 7.720581 32 H 1.094152 2.815109 2.634554 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149899 2.577705 34 H 2.768077 1.089821 2.828881 4.236819 3.133364 35 H 2.167458 4.190732 3.543050 1.090968 2.748134 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222907 2.410416 2.733133 3.787114 3.751505 39 H 3.766646 3.870780 2.131077 3.653700 4.951643 40 H 5.147964 5.092831 3.427755 5.608561 6.468563 41 H 5.633611 5.711391 3.427791 5.397044 7.033972 42 H 5.103167 2.873593 3.943447 6.408187 5.626061 43 H 4.947997 5.465561 7.199421 5.796728 3.498568 44 H 6.490817 4.461996 5.036978 7.289451 6.982577 45 H 6.362571 6.836577 8.595462 6.947041 4.864008 46 H 4.570772 5.310923 6.255401 4.579356 3.716538 47 H 8.305817 8.711471 10.422778 8.680762 6.876344 48 H 7.048975 7.594121 8.615195 6.951252 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826177 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781765 4.309109 6.827463 4.543663 4.997730 22 C 6.662615 7.301202 1.373788 8.015466 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925055 7.809670 1.470285 9.275883 9.177869 25 C 4.912173 4.342336 7.250508 5.585160 5.076784 26 C 9.127203 9.158425 2.511253 10.494136 10.525075 27 C 8.140909 7.606731 2.482740 9.439736 8.975039 28 C 10.326645 10.156587 3.780623 11.685515 11.535637 29 C 9.462353 8.776051 3.762771 10.744375 10.134180 30 C 10.482947 9.991069 4.273865 11.805228 11.364137 31 C 11.829587 11.210142 5.702428 13.137346 12.573369 32 H 2.737798 3.858628 4.307650 3.969671 4.826108 33 H 4.140003 4.492567 3.631655 5.471888 5.749163 34 H 2.893254 4.122131 4.798127 4.169417 5.116658 35 H 4.551242 3.846312 4.098239 5.569462 4.994493 36 H 3.348444 3.009597 5.347761 4.130441 3.848966 37 H 4.528409 4.636723 4.297040 5.490394 5.579893 38 H 4.023035 2.900100 4.938673 5.077838 4.220810 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714908 4.803126 7.102347 4.405320 5.371407 43 H 7.581395 8.341025 2.220567 8.923289 9.593641 44 H 5.798498 4.892565 7.953095 6.368153 5.533629 45 H 9.240652 9.541342 2.745901 10.611871 10.883763 46 H 7.390994 6.660399 2.670816 8.642616 8.014201 47 H 11.251057 11.180446 4.655795 12.619626 12.559112 48 H 9.810324 8.867552 4.630082 11.036492 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077948 8.854757 0.000000 24 C 7.822934 2.538639 9.811934 0.000000 25 C 2.090977 7.663035 5.632908 7.946357 0.000000 26 C 8.830662 3.025702 11.106257 1.403773 9.025291 27 C 8.031118 3.778098 9.783540 1.403212 7.805874 28 C 9.876397 4.409679 12.213745 2.425948 9.857868 29 C 9.165598 4.960027 11.018940 2.426825 8.749866 30 C 10.033529 5.219238 12.179916 2.803774 9.736809 31 C 11.262237 6.624175 13.451621 4.232355 10.816425 32 H 4.950273 4.211314 4.844226 5.688429 6.038186 33 H 3.198284 3.824954 6.132055 4.663253 3.871270 34 H 2.646830 4.614803 5.108139 6.064825 4.137726 35 H 6.410498 4.871162 5.727883 4.901398 6.527615 36 H 6.153622 5.781470 4.316399 6.398543 6.582251 37 H 7.009698 4.633991 5.933044 5.355791 7.593167 38 H 3.677170 5.671225 5.124643 5.634724 3.139006 39 H 4.687865 7.285991 3.372942 7.434718 4.277021 40 H 5.057937 8.515107 2.162728 9.989814 6.336217 41 H 5.779419 9.439990 2.145514 9.850576 5.539738 42 H 1.081145 6.945177 5.175624 8.212585 3.150593 43 H 7.615048 1.080595 9.826144 2.948869 8.471588 44 H 3.136721 8.480719 6.223417 8.507930 1.081489 45 H 8.950196 2.727992 11.343155 2.165823 9.370922 46 H 7.464066 4.044413 8.887660 2.147325 7.138202 47 H 10.707033 5.068363 13.198933 3.408811 10.747343 48 H 9.519489 5.902180 11.178837 3.409979 8.883750 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709280 5.018270 6.821899 6.252974 7.061965 34 H 7.066441 6.556476 8.293578 7.862319 8.651169 35 H 6.254617 4.670138 7.192377 5.859885 7.028209 36 H 7.706286 6.351239 8.763591 7.593657 8.719449 37 H 6.540797 5.517292 7.632620 6.772093 7.738313 38 H 6.935347 5.327427 7.797736 6.402691 7.570099 39 H 8.812971 7.053313 9.703388 8.130295 9.404399 40 H 11.149518 10.261401 12.389641 11.593486 12.598819 41 H 11.224029 9.516262 12.161629 10.597836 11.881628 42 H 9.152985 8.578569 10.278538 9.768770 10.564609 43 H 2.917315 4.325188 4.254350 5.325432 5.300757 44 H 9.584326 8.219587 10.304768 9.043040 10.060158 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381660 3.252014 0.000000 34 H 10.014267 2.606445 1.778893 0.000000 35 H 8.269179 3.059450 4.266036 4.749278 0.000000 36 H 9.998179 2.496876 4.716633 4.527122 1.776036 37 H 9.046007 2.473907 4.854754 4.877652 1.774137 38 H 8.739862 4.034339 2.600867 3.460905 3.492483 39 H 10.554823 4.319101 4.530184 4.581184 3.546099 40 H 13.957621 4.494127 6.149624 4.650797 6.438530 41 H 13.028013 5.806062 6.602122 6.116134 5.556528 42 H 11.839153 4.914933 3.580441 2.546762 6.846241 43 H 6.635086 5.143174 4.667328 5.397667 5.926735 44 H 11.043187 6.969128 4.766305 5.189946 7.122162 45 H 4.580847 6.844873 5.869360 7.053080 6.735444 46 H 4.596605 5.573739 4.579910 6.083566 3.784448 47 H 2.676157 8.956405 7.686202 9.113858 8.220985 48 H 2.676175 8.048881 6.773253 8.408182 6.060868 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990048 4.822005 0.000000 39 H 3.171052 4.711909 2.412317 0.000000 40 H 4.931724 6.133103 6.056539 4.951063 0.000000 41 H 4.521460 6.288569 4.768721 2.498597 4.300559 42 H 6.420205 7.187037 4.508466 5.357804 4.701328 43 H 6.815381 5.592316 6.667685 8.347303 9.354736 44 H 7.266271 8.338896 3.663047 4.661385 7.154457 45 H 8.031091 6.780904 7.434427 9.307916 11.178511 46 H 5.501871 4.871592 4.463137 6.051673 9.516062 47 H 9.757541 8.561714 8.811082 10.753985 13.285806 48 H 7.827120 7.163623 6.518314 8.116594 11.943069 41 42 43 44 45 41 H 0.000000 42 H 6.242846 0.000000 43 H 10.485517 7.610424 0.000000 44 H 5.807399 4.167790 9.291540 0.000000 45 H 11.655231 9.150330 2.249896 10.011726 0.000000 46 H 8.507521 8.072141 4.798737 7.528657 4.298429 47 H 13.207479 11.062091 4.700784 11.199827 2.451540 48 H 10.549778 10.209387 6.348170 9.062008 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359795140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000430 -0.000003130 -0.000002187 2 9 0.000000300 -0.000002335 -0.000000741 3 9 -0.000000147 0.000001410 -0.000000188 4 8 -0.000000160 0.000001497 0.000000600 5 7 0.000000073 -0.000001011 0.000002962 6 7 0.000000130 -0.000000192 -0.000001332 7 7 -0.000000254 0.000000348 0.000003696 8 7 0.000000036 -0.000001165 0.000005250 9 7 -0.000000309 0.000002459 -0.000000036 10 6 -0.000000040 0.000000017 0.000000154 11 6 0.000000085 -0.000000357 -0.000001741 12 6 0.000000116 -0.000001342 0.000001341 13 6 -0.000000030 0.000000461 -0.000000138 14 6 -0.000000021 0.000001056 -0.000002886 15 6 0.000000198 -0.000001121 -0.000001549 16 6 0.000000068 -0.000000816 -0.000000294 17 6 -0.000000252 0.000001977 0.000000349 18 6 0.000000167 -0.000001202 -0.000001445 19 6 0.000000077 -0.000000483 -0.000000493 20 6 -0.000000340 0.000002320 0.000000314 21 6 0.000000017 -0.000001896 0.000003888 22 6 0.000000448 -0.000002835 -0.000001879 23 6 -0.000000099 0.000001121 -0.000000203 24 6 0.000000132 -0.000000458 -0.000001128 25 6 -0.000000255 0.000000282 0.000005146 26 6 0.000000253 -0.000001318 -0.000001335 27 6 -0.000000082 0.000001261 -0.000000861 28 6 0.000000046 -0.000000608 -0.000001071 29 6 -0.000000139 0.000001969 -0.000000340 30 6 -0.000000021 0.000001115 -0.000000667 31 6 -0.000000370 0.000001763 -0.000000187 32 1 0.000000263 -0.000001362 -0.000002110 33 1 0.000000139 -0.000001494 0.000001424 34 1 0.000000261 -0.000002514 0.000000894 35 1 -0.000000155 0.000002084 -0.000002439 36 1 -0.000000078 0.000001577 -0.000002911 37 1 0.000000069 0.000000727 -0.000004109 38 1 -0.000000292 0.000001561 0.000001794 39 1 -0.000000371 0.000002939 0.000000652 40 1 0.000000208 -0.000001463 -0.000000804 41 1 -0.000000451 0.000003565 0.000000543 42 1 0.000000234 -0.000003024 0.000003475 43 1 0.000000536 -0.000003823 -0.000002024 44 1 -0.000000391 0.000001191 0.000006081 45 1 0.000000410 -0.000002635 -0.000001604 46 1 -0.000000221 0.000001929 -0.000000641 47 1 0.000000194 -0.000001325 -0.000001090 48 1 -0.000000412 0.000003280 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001648 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 0.000000031 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 90 Trust test= 0.00D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00224 0.00294 0.00358 0.00465 Eigenvalues --- 0.00543 0.00992 0.01235 0.01432 0.01511 Eigenvalues --- 0.01797 0.01837 0.01912 0.02062 0.02067 Eigenvalues --- 0.02128 0.02132 0.02161 0.02166 0.02176 Eigenvalues --- 0.02189 0.02193 0.02205 0.02214 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02287 0.02459 Eigenvalues --- 0.02507 0.02756 0.02982 0.03865 0.04269 Eigenvalues --- 0.04797 0.04962 0.05244 0.05575 0.05600 Eigenvalues --- 0.05686 0.05912 0.06247 0.06379 0.06873 Eigenvalues --- 0.07633 0.08074 0.08837 0.09353 0.12371 Eigenvalues --- 0.13688 0.14651 0.15311 0.15956 0.15998 Eigenvalues --- 0.16006 0.16010 0.16016 0.16029 0.16044 Eigenvalues --- 0.16086 0.16118 0.16334 0.16611 0.17467 Eigenvalues --- 0.18263 0.18650 0.19855 0.20785 0.22068 Eigenvalues --- 0.22511 0.22836 0.23049 0.23617 0.23990 Eigenvalues --- 0.24253 0.24358 0.24771 0.24968 0.25014 Eigenvalues --- 0.25266 0.25753 0.25868 0.26364 0.27039 Eigenvalues --- 0.28314 0.29310 0.29758 0.30893 0.31749 Eigenvalues --- 0.32505 0.33401 0.33461 0.34353 0.34447 Eigenvalues --- 0.34533 0.34545 0.34760 0.34869 0.35233 Eigenvalues --- 0.35408 0.35452 0.35483 0.35500 0.35543 Eigenvalues --- 0.35603 0.35690 0.35935 0.36092 0.36289 Eigenvalues --- 0.38290 0.41235 0.41570 0.41964 0.42537 Eigenvalues --- 0.42938 0.43524 0.43869 0.45674 0.46124 Eigenvalues --- 0.46875 0.46899 0.47277 0.47584 0.47854 Eigenvalues --- 0.48103 0.48555 0.49732 0.52177 0.52455 Eigenvalues --- 0.53395 0.55395 0.55703 0.58046 0.61556 Eigenvalues --- 0.62176 0.65797 1.26639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.62786900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.43730066D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000037 0.000004 NO Predicted change in Energy=-7.282556D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715067 2.562899 2 9 0 -3.569141 -1.141880 1.732321 3 9 0 -7.010477 -1.112017 -1.437603 4 8 0 -0.873479 0.289515 -1.258833 5 7 0 -2.130146 2.040754 0.730028 6 7 0 1.550129 -1.017931 0.230146 7 7 0 -1.822762 2.742857 -0.383052 8 7 0 -3.484043 3.761748 0.750022 9 7 0 8.660229 0.931289 -1.670411 10 6 0 -1.561190 -0.210101 -0.138950 11 6 0 -0.886813 -1.562561 0.256359 12 6 0 -1.437732 0.801622 1.025172 13 6 0 -3.038174 -0.457749 -0.476158 14 6 0 -0.805413 -2.514203 -0.940386 15 6 0 0.478304 -1.383668 0.866433 16 6 0 -3.968968 -0.907070 0.462174 17 6 0 -3.519366 -0.243089 -1.770073 18 6 0 2.652038 -0.968865 1.055481 19 6 0 -5.304215 -1.134344 0.171274 20 6 0 -4.851062 -0.457121 -2.113400 21 6 0 -3.121515 2.659974 1.389433 22 6 0 2.404125 -1.316521 2.361225 23 6 0 -5.722509 -0.899721 -1.130304 24 6 0 3.948661 -0.565587 0.491681 25 6 0 -2.664979 3.762544 -0.327570 26 6 0 5.114078 -0.524603 1.273154 27 6 0 4.033021 -0.209937 -0.863089 28 6 0 6.325896 -0.140910 0.723259 29 6 0 5.239895 0.175394 -1.424864 30 6 0 6.396328 0.212370 -0.632979 31 6 0 7.644071 0.608589 -1.204812 32 1 0 -1.527245 -2.012066 1.021186 33 1 0 -0.379676 1.026508 1.181814 34 1 0 -1.858855 0.401622 1.947325 35 1 0 -0.152155 -2.101184 -1.710373 36 1 0 -1.796919 -2.678405 -1.369977 37 1 0 -0.404164 -3.480217 -0.623026 38 1 0 -1.071870 1.244827 -1.315730 39 1 0 -2.815582 0.094665 -2.522320 40 1 0 -5.989142 -1.481698 0.935514 41 1 0 -5.210978 -0.286995 -3.121819 42 1 0 -3.534946 2.283562 2.314779 43 1 0 3.087240 -1.361462 3.197299 44 1 0 -2.679218 4.528684 -1.090751 45 1 0 5.081675 -0.795722 2.323104 46 1 0 3.134183 -0.240082 -1.468339 47 1 0 7.219912 -0.113452 1.336952 48 1 0 5.293138 0.448523 -2.473436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.752973 4.678900 0.000000 4 O 4.611316 4.273463 6.297539 0.000000 5 N 5.076313 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336554 8.722053 3.130551 4.811429 7 N 5.931109 4.755609 6.548627 2.772546 1.351436 8 N 7.156890 5.001772 6.401174 4.786120 2.189809 9 N 9.352730 12.862118 15.805073 9.564144 11.109690 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672963 2.969876 6.386139 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916033 4.082257 6.380923 2.822566 5.029198 15 C 1.749974 4.146087 7.839912 3.023841 4.306888 16 C 5.229517 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260280 9.979987 4.401004 5.659770 19 C 6.536641 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661314 21 C 5.959659 3.843440 6.110979 4.205479 1.342037 22 C 1.712012 6.008820 10.154193 5.140705 5.872964 23 C 7.497741 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641246 11.141070 5.200820 6.618286 25 C 7.073240 5.395742 6.623961 4.017294 2.090244 26 C 4.702503 8.717233 12.437769 6.551686 7.704208 27 C 4.977127 8.086874 11.095164 4.947707 6.751907 28 C 6.077595 9.996594 13.545154 7.479635 8.732945 29 C 6.294649 9.449980 12.317841 6.116692 7.901938 30 C 6.767109 10.331466 13.496067 7.297104 8.826184 31 C 8.191692 11.722926 14.757047 8.523695 10.066281 32 H 2.767191 2.330724 6.076312 3.305022 4.107750 33 H 3.271540 3.895850 7.443262 2.596874 2.072909 34 H 3.416544 2.313806 6.347286 3.356036 2.059651 35 H 4.384788 4.944512 6.934654 2.537644 5.198428 36 H 4.784297 3.889207 5.444201 3.110248 5.176052 37 H 3.821154 4.586126 7.065075 3.851673 5.940613 38 H 5.208558 4.606880 6.390353 0.977352 2.436919 39 H 6.469775 4.494315 4.497759 2.325109 3.851604 40 H 6.938145 2.570367 2.609880 5.841435 5.228933 41 H 8.360948 5.195107 2.599123 4.755732 5.454051 42 H 5.867147 3.474777 6.139189 4.881632 2.131632 43 H 2.446142 6.819221 11.113434 6.186285 6.699523 44 H 8.006421 6.396639 7.120226 4.610803 3.131536 45 H 4.433273 8.677871 12.667403 7.033623 7.911627 46 H 4.909590 7.482781 10.182109 4.047928 6.143955 47 H 6.775667 10.845166 14.532696 8.509021 9.614184 48 H 7.118504 9.937694 12.445367 6.287106 8.240298 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961213 2.254297 0.000000 9 N 7.613481 10.715977 12.702494 0.000000 10 C 3.235603 2.974553 4.501469 10.398344 0.000000 11 C 2.497198 4.452130 5.944542 10.053743 1.562114 12 C 3.587499 2.428937 3.609079 10.452358 1.547258 13 C 4.676024 3.424875 4.416613 11.840959 1.535096 14 C 3.026145 5.383521 7.029944 10.099640 2.553896 15 C 1.299012 4.887159 6.495311 8.873471 2.558826 16 C 5.525084 4.317705 4.702752 12.939246 2.577695 17 C 5.504637 3.703804 4.731897 12.236487 2.548745 18 C 1.377602 5.989164 7.753934 6.865816 4.444511 19 C 6.855585 5.240275 5.255445 14.236023 3.867907 20 C 6.839734 4.733346 5.278900 13.589661 3.844831 21 C 6.057655 2.198939 1.324455 12.294735 3.606647 22 C 2.315159 6.471180 7.940738 7.774675 4.816509 23 C 7.399733 5.388394 5.502332 14.508875 4.333005 24 C 2.454786 6.709715 8.604514 5.395753 5.557205 25 C 6.397743 1.323696 1.353540 11.750726 4.127449 26 C 3.746061 7.844683 9.621547 4.833155 6.830238 27 C 2.830683 6.575683 8.653477 4.833759 5.640884 28 C 4.880602 8.714393 10.557763 3.511179 7.934375 29 C 4.216332 7.586722 9.679832 3.511461 6.932311 30 C 5.073881 8.603444 10.589263 2.591979 7.984024 31 C 6.468446 9.739163 11.730248 1.163398 9.302857 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968088 2.734439 4.159938 9.479670 2.160925 34 H 4.072469 3.303534 3.919849 11.136413 2.194391 35 H 2.799433 5.293150 7.178370 9.319635 2.833892 36 H 4.064517 5.510423 6.986870 11.066711 2.768306 37 H 3.257302 6.387225 7.988553 10.135167 3.502384 38 H 3.792714 1.917764 4.052259 9.743606 1.934182 39 H 5.279523 3.546136 4.960097 11.537760 2.710504 40 H 7.586385 6.078174 5.814091 15.073733 4.730559 41 H 7.581722 5.306680 5.862234 14.000042 4.714273 42 H 6.411203 3.228129 2.153158 12.900878 4.016821 43 H 3.359273 7.332970 8.684366 7.746581 5.836445 44 H 7.099091 2.103221 2.150437 11.910513 4.961049 45 H 4.111163 8.216816 9.829377 5.633540 7.108608 46 H 2.449312 5.886176 8.045911 5.652444 4.880031 47 H 5.847182 9.637783 11.398961 3.494314 8.904795 48 H 4.844581 7.763356 9.920033 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505902 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490969 17 C 3.574599 3.638409 1.397082 3.634815 4.922748 18 C 3.676213 4.456653 5.914869 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835186 5.829489 20 C 4.749002 4.804778 2.442769 4.687731 6.175762 21 C 4.909944 2.534026 3.634222 6.128988 5.439051 22 C 3.914240 4.586003 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798016 5.178846 6.532323 24 C 4.942788 5.582750 7.054376 5.333774 3.585118 25 C 5.644430 3.478952 4.239366 6.575035 6.147306 26 C 6.174296 6.689288 8.338093 6.625605 4.732210 27 C 5.223746 5.875195 7.086108 5.359670 4.123700 28 C 7.366292 7.826457 9.445888 7.697779 5.979906 29 C 6.586619 7.140415 8.356276 6.634335 5.509398 30 C 7.548870 8.029269 9.459571 7.706735 6.310196 31 C 8.923278 9.353568 10.760036 9.011966 7.720580 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149894 2.577701 34 H 2.768077 1.089821 2.828883 4.236821 3.133354 35 H 2.167457 4.190728 3.543060 1.090968 2.748133 36 H 2.172180 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718962 38 H 3.222908 2.410417 2.733130 3.787108 3.751514 39 H 3.766643 3.870783 2.131076 3.653695 4.951646 40 H 5.147966 5.092831 3.427755 5.608576 6.468558 41 H 5.633609 5.711393 3.427791 5.397046 7.033973 42 H 5.103171 2.873593 3.943462 6.408198 5.626052 43 H 4.947996 5.465568 7.199422 5.796723 3.498567 44 H 6.490816 4.461997 5.036972 7.289446 6.982581 45 H 6.362572 6.836577 8.595466 6.947038 4.864010 46 H 4.570771 5.310852 6.255382 4.579386 3.716536 47 H 8.305817 8.711450 10.422775 8.680766 6.876344 48 H 7.048974 7.594047 8.615173 6.951281 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647823 6.826179 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160894 2.425636 0.000000 21 C 3.781771 4.309123 6.827438 4.543670 4.997745 22 C 6.662609 7.301206 1.373788 8.015459 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925045 7.809671 1.470285 9.275876 9.177872 25 C 4.912166 4.342337 7.250498 5.585152 5.076783 26 C 9.127196 9.158430 2.511254 10.494130 10.525080 27 C 8.140893 7.606725 2.482740 9.439725 8.975038 28 C 10.326635 10.156590 3.780624 11.685507 11.535640 29 C 9.462336 8.776044 3.762771 10.744363 10.134178 30 C 10.482932 9.991066 4.273865 11.805218 11.364138 31 C 11.829570 11.210138 5.702428 13.137334 12.573369 32 H 2.737795 3.858620 4.307650 3.969667 4.826100 33 H 4.140003 4.492568 3.631633 5.471888 5.749163 34 H 2.893255 4.122134 4.798101 4.169419 5.116661 35 H 4.551256 3.846321 4.098243 5.569479 4.994506 36 H 3.348462 3.009595 5.347765 4.130460 3.848969 37 H 4.528418 4.636722 4.297050 5.490404 5.579894 38 H 4.023031 2.900096 4.938680 5.077832 4.220805 39 H 3.352757 1.084097 6.620168 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083441 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714923 4.803147 7.102315 4.405339 5.371431 43 H 7.581388 8.341029 2.220567 8.923280 9.593643 44 H 5.798487 4.892561 7.953091 6.368140 5.533622 45 H 9.240649 9.541352 2.745903 10.611868 10.883771 46 H 7.390975 6.660388 2.670816 8.642604 8.014196 47 H 11.251049 11.180451 4.655795 12.619619 12.559117 48 H 9.810303 8.867540 4.630082 11.036478 10.190908 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077959 8.854754 0.000000 24 C 7.822890 2.538640 9.811932 0.000000 25 C 2.090977 7.663050 5.632902 7.946328 0.000000 26 C 8.830632 3.025703 11.106257 1.403773 9.025280 27 C 8.031042 3.778099 9.783535 1.403212 7.805805 28 C 9.876351 4.409680 12.213744 2.425948 9.857840 29 C 9.165511 4.960028 11.018935 2.426825 8.749784 30 C 10.033457 5.219239 12.179912 2.803774 9.736749 31 C 11.262155 6.624175 13.451617 4.232355 10.816353 32 H 4.950279 4.211313 4.844219 5.688429 6.038187 33 H 3.198281 3.824963 6.132056 4.663213 3.871272 34 H 2.646829 4.614795 5.108141 6.064787 4.137726 35 H 6.410501 4.871158 5.727899 4.901408 6.527613 36 H 6.153632 5.781468 4.316411 6.398552 6.582246 37 H 7.009703 4.633985 5.933049 5.355812 7.593165 38 H 3.677172 5.671247 5.124638 5.634720 3.139006 39 H 4.687880 7.286000 3.372942 7.434724 4.277026 40 H 5.057941 8.515096 2.162728 9.989804 6.336206 41 H 5.779436 9.439994 2.145514 9.850583 5.539739 42 H 1.081145 6.945164 5.175646 8.212534 3.150593 43 H 7.615048 1.080595 9.826139 2.948870 8.471609 44 H 3.136721 8.480739 6.223405 8.507907 1.081489 45 H 8.950190 2.727995 11.343157 2.165824 9.370939 46 H 7.463977 4.044411 8.887653 2.147325 7.138112 47 H 10.706996 5.068364 13.198932 3.408810 10.747327 48 H 9.519383 5.902180 11.178830 3.409979 8.883642 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709258 5.018198 6.821864 6.252898 7.061906 34 H 7.066414 6.556419 8.293541 7.862257 8.651117 35 H 6.254619 4.670161 7.192384 5.859909 7.028224 36 H 7.706289 6.351257 8.763598 7.593678 8.719463 37 H 6.540806 5.517333 7.632637 6.772137 7.738345 38 H 6.935356 5.327394 7.797735 6.402653 7.570078 39 H 8.812981 7.053310 9.703396 8.130291 9.404400 40 H 11.149508 10.261389 12.389630 11.593473 12.598805 41 H 11.224038 9.516266 12.161637 10.597839 11.881634 42 H 9.152944 8.578490 10.278482 9.768681 10.564530 43 H 2.917317 4.325189 4.254352 5.325433 5.300759 44 H 9.584322 8.219521 10.304747 9.042960 10.060102 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381596 3.252022 0.000000 34 H 10.014210 2.606451 1.778893 0.000000 35 H 8.269196 3.059450 4.266025 4.749276 0.000000 36 H 9.998195 2.496877 4.716629 4.527128 1.776036 37 H 9.046042 2.473906 4.854751 4.877653 1.774137 38 H 8.739835 4.034339 2.600870 3.460906 3.492479 39 H 10.554822 4.319093 4.530185 4.581187 3.546103 40 H 13.957607 4.494125 6.149624 4.650798 6.438548 41 H 13.028018 5.806053 6.602123 6.116137 5.556541 42 H 11.839065 4.914943 3.580436 2.546762 6.846248 43 H 6.635088 5.143172 4.667342 5.397662 5.926729 44 H 11.043118 6.969127 4.766308 5.189946 7.122158 45 H 4.580846 6.844874 5.869362 7.053070 6.735439 46 H 4.596605 5.573740 4.579821 6.083500 3.784482 47 H 2.676157 8.956405 7.686176 9.113829 8.220988 48 H 2.676175 8.048882 6.773163 8.408111 6.060898 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990036 4.822002 0.000000 39 H 3.171038 4.711903 2.412315 0.000000 40 H 4.931747 6.133116 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420224 7.187046 4.508471 5.357824 4.701343 43 H 6.815376 5.592307 6.667711 8.347314 9.354723 44 H 7.266261 8.338893 3.663046 4.661386 7.154442 45 H 8.031089 6.780901 7.434451 9.307931 11.178504 46 H 5.501897 4.871645 4.463085 6.051664 9.516049 47 H 9.757545 8.561725 8.811089 10.753995 13.285795 48 H 7.827146 7.163676 6.518259 8.116584 11.943054 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485521 7.610412 0.000000 44 H 5.807393 4.167790 9.291568 0.000000 45 H 11.655243 9.150312 2.249900 10.011752 0.000000 46 H 8.507521 8.072052 4.798736 7.528568 4.298429 47 H 13.207489 11.062042 4.700787 11.199819 2.451539 48 H 10.549779 10.209281 6.348171 9.061898 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368286366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2831 2500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000003236 -0.000002086 2 9 0.000000340 -0.000002339 -0.000000690 3 9 -0.000000125 0.000001418 -0.000000200 4 8 -0.000000227 0.000001480 0.000000618 5 7 -0.000000095 -0.000001088 0.000003006 6 7 -0.000000104 -0.000000352 -0.000001377 7 7 -0.000000082 0.000000452 0.000003793 8 7 -0.000000075 -0.000001155 0.000005348 9 7 -0.000000299 0.000002428 -0.000000032 10 6 0.000000026 0.000000117 0.000000067 11 6 0.000000168 -0.000000426 -0.000001592 12 6 0.000000148 -0.000001414 0.000001311 13 6 -0.000000044 0.000000386 0.000000110 14 6 -0.000000005 0.000001131 -0.000002838 15 6 0.000000229 -0.000000915 -0.000001805 16 6 0.000000091 -0.000000743 -0.000000605 17 6 -0.000000270 0.000001992 0.000000338 18 6 0.000000202 -0.000001201 -0.000001550 19 6 0.000000080 -0.000000495 -0.000000494 20 6 -0.000000247 0.000002356 0.000000269 21 6 0.000000064 -0.000001832 0.000003838 22 6 0.000000398 -0.000002757 -0.000001738 23 6 -0.000000207 0.000001040 -0.000000066 24 6 0.000000108 -0.000000415 -0.000001251 25 6 -0.000000279 0.000000240 0.000005064 26 6 0.000000270 -0.000001347 -0.000001237 27 6 -0.000000157 0.000001217 -0.000000721 28 6 0.000000172 -0.000000582 -0.000001038 29 6 -0.000000245 0.000001982 -0.000000470 30 6 -0.000000126 0.000001036 -0.000000522 31 6 -0.000000160 0.000001861 -0.000000311 32 1 0.000000254 -0.000001348 -0.000002149 33 1 0.000000103 -0.000001502 0.000001435 34 1 0.000000279 -0.000002481 0.000000851 35 1 -0.000000170 0.000002056 -0.000002437 36 1 -0.000000073 0.000001570 -0.000002917 37 1 0.000000071 0.000000714 -0.000004114 38 1 -0.000000254 0.000001528 0.000001807 39 1 -0.000000383 0.000002956 0.000000662 40 1 0.000000215 -0.000001465 -0.000000825 41 1 -0.000000465 0.000003567 0.000000534 42 1 0.000000248 -0.000003052 0.000003416 43 1 0.000000587 -0.000003798 -0.000002002 44 1 -0.000000374 0.000001193 0.000006092 45 1 0.000000330 -0.000002649 -0.000001614 46 1 -0.000000207 0.000001926 -0.000000648 47 1 0.000000191 -0.000001320 -0.000001117 48 1 -0.000000388 0.000003263 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001648 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 0.000000033 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 16 17 18 19 20 21 22 23 24 25 26 27 28 91 DE= -2.36D-11 DEPred=-7.28D-12 R= 3.25D+00 Trust test= 3.25D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00036 0.00242 0.00301 0.00326 0.00480 Eigenvalues --- 0.00539 0.00988 0.01206 0.01431 0.01512 Eigenvalues --- 0.01796 0.01841 0.01918 0.02063 0.02068 Eigenvalues --- 0.02127 0.02132 0.02163 0.02166 0.02176 Eigenvalues --- 0.02189 0.02192 0.02204 0.02214 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02285 0.02459 Eigenvalues --- 0.02508 0.02757 0.02981 0.03861 0.04316 Eigenvalues --- 0.04794 0.04965 0.05252 0.05581 0.05601 Eigenvalues --- 0.05685 0.05904 0.06248 0.06390 0.06890 Eigenvalues --- 0.07631 0.08007 0.08839 0.09348 0.12417 Eigenvalues --- 0.13523 0.14556 0.15331 0.15944 0.15999 Eigenvalues --- 0.16005 0.16009 0.16015 0.16023 0.16043 Eigenvalues --- 0.16072 0.16119 0.16322 0.16632 0.17452 Eigenvalues --- 0.18349 0.18652 0.19832 0.20540 0.22012 Eigenvalues --- 0.22485 0.22812 0.23116 0.23710 0.23913 Eigenvalues --- 0.24236 0.24373 0.24795 0.24969 0.25012 Eigenvalues --- 0.25272 0.25768 0.25866 0.26363 0.27032 Eigenvalues --- 0.28313 0.29390 0.29883 0.30959 0.31696 Eigenvalues --- 0.32501 0.33015 0.33515 0.34372 0.34448 Eigenvalues --- 0.34545 0.34546 0.34760 0.34852 0.35237 Eigenvalues --- 0.35409 0.35455 0.35480 0.35500 0.35542 Eigenvalues --- 0.35606 0.35692 0.35924 0.36069 0.36266 Eigenvalues --- 0.38400 0.41250 0.41657 0.41931 0.42509 Eigenvalues --- 0.42942 0.43500 0.43842 0.45693 0.46146 Eigenvalues --- 0.46885 0.46942 0.47263 0.47575 0.47862 Eigenvalues --- 0.48067 0.48527 0.49939 0.52022 0.52492 Eigenvalues --- 0.53410 0.55463 0.55572 0.58086 0.61565 Eigenvalues --- 0.62106 0.65771 1.26549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.87972216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.55998247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009248 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 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A77 2.09331 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-0.00000 0.00000 0.00001 0.00001 3.14084 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000611 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.765628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715010 2.562897 2 9 0 -3.569150 -1.141932 1.732294 3 9 0 -7.010461 -1.112032 -1.437657 4 8 0 -0.873479 0.289566 -1.258803 5 7 0 -2.130186 2.040748 0.730085 6 7 0 1.550138 -1.017921 0.230133 7 7 0 -1.822789 2.742885 -0.382970 8 7 0 -3.484107 3.761725 0.750100 9 7 0 8.660271 0.931160 -1.670451 10 6 0 -1.561196 -0.210081 -0.138937 11 6 0 -0.886806 -1.562541 0.256350 12 6 0 -1.437761 0.801618 1.025209 13 6 0 -3.038175 -0.457739 -0.476164 14 6 0 -0.805397 -2.514164 -0.940409 15 6 0 0.478311 -1.383643 0.866425 16 6 0 -3.968970 -0.907096 0.462149 17 6 0 -3.519358 -0.243052 -1.770077 18 6 0 2.652044 -0.968838 1.055470 19 6 0 -5.304212 -1.134379 0.171233 20 6 0 -4.851049 -0.457091 -2.113420 21 6 0 -3.121577 2.659937 1.389488 22 6 0 2.404127 -1.316464 2.361221 23 6 0 -5.722498 -0.899728 -1.130343 24 6 0 3.948673 -0.565582 0.491665 25 6 0 -2.665023 3.762559 -0.327477 26 6 0 5.114062 -0.524463 1.273176 27 6 0 4.033069 -0.210096 -0.863145 28 6 0 6.325887 -0.140802 0.723275 29 6 0 5.239951 0.175201 -1.424926 30 6 0 6.396355 0.212309 -0.633006 31 6 0 7.644106 0.608491 -1.204845 32 1 0 -1.527232 -2.012063 1.021172 33 1 0 -0.379710 1.026514 1.181867 34 1 0 -1.858889 0.401593 1.947347 35 1 0 -0.152138 -2.101130 -1.710388 36 1 0 -1.796901 -2.678363 -1.370006 37 1 0 -0.404145 -3.480181 -0.623063 38 1 0 -1.071875 1.244878 -1.315679 39 1 0 -2.815571 0.094731 -2.522308 40 1 0 -5.989142 -1.481761 0.935458 41 1 0 -5.210960 -0.286943 -3.121838 42 1 0 -3.535020 2.283495 2.314815 43 1 0 3.087241 -1.361397 3.197296 44 1 0 -2.679256 4.528719 -1.090637 45 1 0 5.081627 -0.795442 2.323160 46 1 0 3.134254 -0.240343 -1.468423 47 1 0 7.219880 -0.113239 1.336996 48 1 0 5.293223 0.448200 -2.473531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611288 4.273463 6.297540 0.000000 5 N 5.076269 3.633798 6.201307 2.932853 0.000000 6 N 2.562360 5.336570 8.722054 3.130554 4.811465 7 N 5.931059 4.755620 6.548640 2.772552 1.351437 8 N 7.156847 5.001778 6.401168 4.786121 2.189809 9 N 9.352729 12.862159 15.805084 9.564178 11.109804 10 C 3.861718 2.898574 5.674036 1.405952 2.478947 11 C 2.833224 3.090355 6.369597 2.392941 3.841108 12 C 3.672924 2.969878 6.386137 2.407762 1.449825 13 C 5.017726 2.372202 4.139037 2.420102 2.919232 14 C 3.916051 4.082241 6.380913 2.822572 5.029199 15 C 1.749973 4.146094 7.839915 3.023831 4.306890 16 C 5.229518 1.352136 3.591925 3.738414 3.484637 17 C 6.259455 3.616222 3.612952 2.746955 3.660102 18 C 2.538015 6.260296 9.979989 4.400994 5.659789 19 C 6.536646 2.333968 2.345274 4.868677 4.524177 20 C 7.405258 4.111178 2.355560 4.136294 4.661310 21 C 5.959621 3.843442 6.110967 4.205478 1.342037 22 C 1.712012 6.008831 10.154198 5.140681 5.872944 23 C 7.497745 3.590300 1.341031 4.994388 5.001229 24 C 3.979156 7.641270 11.141073 5.200824 6.618333 25 C 7.073191 5.395751 6.623969 4.017297 2.090244 26 C 4.702501 8.717237 12.437761 6.551656 7.704179 27 C 4.977129 8.086925 11.095184 4.947769 6.752066 28 C 6.077592 9.996606 13.545150 7.479620 8.732948 29 C 6.294651 9.450034 12.317862 6.116756 7.902105 30 C 6.767109 10.331500 13.496076 7.297128 8.826274 31 C 8.191691 11.722964 14.757057 8.523725 10.066385 32 H 2.767195 2.330719 6.076322 3.305023 4.107744 33 H 3.271487 3.895851 7.443262 2.596876 2.072908 34 H 3.416514 2.313808 6.347283 3.356037 2.059650 35 H 4.384798 4.944501 6.934644 2.537654 5.198436 36 H 4.784314 3.889183 5.444187 3.110253 5.176047 37 H 3.821188 4.586106 7.065062 3.851679 5.940612 38 H 5.208517 4.606884 6.390360 0.977352 2.436920 39 H 6.469763 4.494314 4.497760 2.325109 3.851597 40 H 6.938155 2.570368 2.609879 5.841437 5.228937 41 H 8.360947 5.195107 2.599123 4.755734 5.454046 42 H 5.867117 3.474772 6.139164 4.881628 2.131632 43 H 2.446142 6.819233 11.113441 6.186259 6.699498 44 H 8.006369 6.396650 7.120241 4.610806 3.131535 45 H 4.433267 8.677852 12.667381 7.033561 7.911517 46 H 4.909596 7.482852 10.182142 4.048045 6.144196 47 H 6.775663 10.845167 14.532683 8.508988 9.614143 48 H 7.118508 9.937763 12.445400 6.287204 8.240532 6 7 8 9 10 6 N 0.000000 7 N 5.088830 0.000000 8 N 6.961250 2.254298 0.000000 9 N 7.613484 10.716086 12.702641 0.000000 10 C 3.235617 2.974557 4.501468 10.398382 0.000000 11 C 2.497197 4.452133 5.944541 10.053745 1.562115 12 C 3.587535 2.428936 3.609078 10.452445 1.547258 13 C 4.676032 3.424886 4.416611 11.840988 1.535097 14 C 3.026129 5.383530 7.029942 10.099609 2.553897 15 C 1.299012 4.887155 6.495313 8.873473 2.558825 16 C 5.525095 4.317717 4.702753 12.939278 2.577695 17 C 5.504639 3.703813 4.731888 12.236506 2.548746 18 C 1.377602 5.989167 7.753955 6.865817 4.444514 19 C 6.855592 5.240288 5.255445 14.236047 3.867907 20 C 6.839734 4.733357 5.278890 13.589674 3.844832 21 C 6.057695 2.198940 1.324454 12.294871 3.606644 22 C 2.315159 6.471145 7.940718 7.774673 4.816498 23 C 7.399736 5.388407 5.502327 14.508891 4.333005 24 C 2.454788 6.709748 8.604568 5.395752 5.557220 25 C 6.397773 1.323696 1.353540 11.750859 4.127450 26 C 3.746063 7.844633 9.621513 4.833154 6.830224 27 C 2.830686 6.575845 8.653661 4.833758 5.640946 28 C 4.880605 8.714376 10.557765 3.511179 7.934373 29 C 4.216335 7.586894 9.680035 3.511460 6.932374 30 C 5.073884 8.603526 10.589375 2.591979 7.984055 31 C 6.468449 9.739262 11.730380 1.163398 9.302892 32 H 3.329305 4.966739 6.102414 10.940413 2.143396 33 H 2.968135 2.734432 4.159938 9.479771 2.160925 34 H 4.072507 3.303533 3.919849 11.136501 2.194391 35 H 2.799412 5.293165 7.178376 9.319600 2.833896 36 H 4.064503 5.510430 6.986861 11.066679 2.768303 37 H 3.257282 6.387233 7.988550 10.135117 3.502384 38 H 3.792723 1.917770 4.052261 9.743662 1.934182 39 H 5.279521 3.546140 4.960085 11.537774 2.710503 40 H 7.586394 6.078189 5.814095 15.073760 4.730560 41 H 7.581720 5.306690 5.862221 14.000049 4.714274 42 H 6.411246 3.228129 2.153158 12.901019 4.016815 43 H 3.359274 7.332928 8.684340 7.746576 5.836433 44 H 7.099115 2.103220 2.150437 11.910647 4.961051 45 H 4.111164 8.216681 9.829246 5.633541 7.108562 46 H 2.449315 5.886436 8.046184 5.652443 4.880132 47 H 5.847185 9.637717 11.398909 3.494314 8.904777 48 H 4.844584 7.763610 9.920320 3.495026 7.270950 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526965 2.530104 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505902 2.910655 3.876276 2.488098 0.000000 16 C 3.157800 3.105441 1.395971 3.815500 4.490974 17 C 3.574604 3.638407 1.397082 3.634816 4.922748 18 C 3.676212 4.456673 5.914872 4.280825 2.221017 19 C 4.438924 4.407585 2.451915 4.835172 5.829494 20 C 4.749006 4.804776 2.442769 4.687729 6.175763 21 C 4.909942 2.534026 3.634215 6.128984 5.439057 22 C 3.914240 4.585990 6.197323 4.757762 2.438790 23 C 5.074067 5.089200 2.798016 5.178838 6.532326 24 C 4.942789 5.582793 7.054387 5.333760 3.585120 25 C 5.644431 3.478950 4.239370 6.575040 6.147304 26 C 6.174298 6.689272 8.338081 6.625621 4.732211 27 C 5.223748 5.875323 7.086153 5.359613 4.123703 28 C 7.366294 7.826464 9.445885 7.697785 5.979907 29 C 6.586622 7.140546 8.356323 6.634280 5.509401 30 C 7.548873 8.029342 9.459594 7.706710 6.310198 31 C 8.923281 9.353649 10.760063 9.011937 7.720581 32 H 1.094152 2.815107 2.634556 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149900 2.577704 34 H 2.768075 1.089821 2.828882 4.236818 3.133364 35 H 2.167458 4.190735 3.543057 1.090968 2.748129 36 H 2.172180 4.239847 2.696457 1.092975 3.443038 37 H 2.164179 4.703080 4.011838 1.093114 2.718965 38 H 3.222907 2.410416 2.733134 3.787114 3.751503 39 H 3.766647 3.870779 2.131075 3.653702 4.951642 40 H 5.147965 5.092833 3.427755 5.608560 6.468565 41 H 5.633615 5.711391 3.427792 5.397048 7.033974 42 H 5.103166 2.873593 3.943448 6.408187 5.626061 43 H 4.947997 5.465551 7.199419 5.796733 3.498567 44 H 6.490817 4.461995 5.036980 7.289453 6.982575 45 H 6.362573 6.836497 8.595431 6.947081 4.864008 46 H 4.570774 5.311045 6.255454 4.579291 3.716541 47 H 8.305819 8.711425 10.422760 8.680789 6.876345 48 H 7.048978 7.594223 8.615241 6.951203 6.139570 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647832 6.826176 0.000000 19 C 1.385337 2.783675 8.006952 0.000000 20 C 2.759371 1.391797 8.160892 2.425637 0.000000 21 C 3.781766 4.309109 6.827465 4.543663 4.997730 22 C 6.662614 7.301199 1.373788 8.015466 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925061 7.809673 1.470286 9.275888 9.177873 25 C 4.912175 4.342338 7.250507 5.585161 5.076785 26 C 9.127192 9.158412 2.511254 10.494127 10.525065 27 C 8.140936 7.606758 2.482741 9.439759 8.975062 28 C 10.326639 10.156579 3.780624 11.685510 11.535630 29 C 9.462381 8.776079 3.762772 10.744398 10.134204 30 C 10.482958 9.991079 4.273866 11.805238 11.364146 31 C 11.829600 11.210154 5.702427 13.137356 12.573380 32 H 2.737799 3.858631 4.307650 3.969672 4.826113 33 H 4.140004 4.492567 3.631657 5.471888 5.749163 34 H 2.893254 4.122131 4.798129 4.169417 5.116658 35 H 4.551246 3.846322 4.098230 5.569467 4.994503 36 H 3.348442 3.009594 5.347758 4.130439 3.848965 37 H 4.528402 4.636723 4.297046 5.490386 5.579891 38 H 4.023037 2.900101 4.938670 5.077838 4.220811 39 H 3.352756 1.084097 6.620158 3.867713 2.148224 40 H 2.152987 3.867059 8.657227 1.083441 3.411871 41 H 3.843448 2.165803 8.929821 3.401640 1.084155 42 H 3.714909 4.803126 7.102350 4.405320 5.371406 43 H 7.581394 8.341022 2.220567 8.923289 9.593640 44 H 5.798499 4.892567 7.953092 6.368154 5.533631 45 H 9.240624 9.541313 2.745902 10.611848 10.883739 46 H 7.391039 6.660447 2.670818 8.642654 8.014241 47 H 11.251042 11.180429 4.655796 12.619612 12.559098 48 H 9.810365 8.867596 4.630083 11.036528 10.190951 21 22 23 24 25 21 C 0.000000 22 C 6.876732 0.000000 23 C 5.077947 8.854757 0.000000 24 C 7.822947 2.538639 9.811938 0.000000 25 C 2.090976 7.663018 5.632909 7.946368 0.000000 26 C 8.830610 3.025699 11.106248 1.403773 9.025231 27 C 8.031215 3.778100 9.783561 1.403212 7.805982 28 C 9.876364 4.409677 12.213740 2.425948 9.857827 29 C 9.165697 4.960028 11.018963 2.426825 8.749979 30 C 10.033564 5.219237 12.179925 2.803773 9.736847 31 C 11.262280 6.624173 13.451631 4.232354 10.816472 32 H 4.950271 4.211315 4.844229 5.688429 6.038185 33 H 3.198284 3.824940 6.132056 4.663266 3.871268 34 H 2.646830 4.614793 5.108139 6.064835 4.137725 35 H 6.410504 4.871159 5.727890 4.901388 6.527624 36 H 6.153618 5.781476 4.316398 6.398538 6.582246 37 H 7.009697 4.634006 5.933038 5.355794 7.593169 38 H 3.677173 5.671213 5.124644 5.634728 3.139009 39 H 4.687865 7.285985 3.372942 7.434720 4.277021 40 H 5.057938 8.515109 2.162728 9.989820 6.336218 41 H 5.779419 9.439989 2.145514 9.850580 5.539740 42 H 1.081145 6.945165 5.175623 8.212599 3.150592 43 H 7.615033 1.080595 9.826144 2.948868 8.471569 44 H 3.136720 8.480700 6.223418 8.507940 1.081489 45 H 8.950081 2.727988 11.343133 2.165824 9.370796 46 H 7.464228 4.044416 8.887696 2.147325 7.138388 47 H 10.706960 5.068360 13.198919 3.408811 10.747259 48 H 9.519640 5.902181 11.178871 3.409979 8.883929 26 27 28 29 30 26 C 0.000000 27 C 2.414796 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718238 3.718392 2.452915 2.452782 1.428581 32 H 6.810525 6.141228 8.078480 7.520791 8.394485 33 H 5.709237 5.018355 6.821873 6.253054 7.061993 34 H 7.066408 6.556539 8.293558 7.862380 8.651191 35 H 6.254630 4.670095 7.192385 5.859846 7.028194 36 H 7.706303 6.351205 8.763602 7.593625 8.719438 37 H 6.540841 5.517242 7.632654 6.772047 7.738306 38 H 6.935311 5.327493 7.797712 6.402756 7.570119 39 H 8.812955 7.053340 9.703378 8.130324 9.404407 40 H 11.149511 10.261423 12.389637 11.593509 12.598829 41 H 11.224020 9.516284 12.161623 10.597859 11.881637 42 H 9.152937 8.578659 10.278507 9.768863 10.564643 43 H 2.917310 4.325189 4.254345 5.325432 5.300754 44 H 9.584261 8.219698 10.304723 9.043158 10.060196 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873728 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381692 3.252012 0.000000 34 H 10.014292 2.606441 1.778893 0.000000 35 H 8.269163 3.059450 4.266038 4.749279 0.000000 36 H 9.998165 2.496879 4.716630 4.527118 1.776036 37 H 9.045997 2.473904 4.854757 4.877648 1.774137 38 H 8.739886 4.034338 2.600867 3.460905 3.492489 39 H 10.554834 4.319103 4.530183 4.581182 3.546110 40 H 13.957632 4.494130 6.149625 4.650799 6.438534 41 H 13.028023 5.806067 6.602122 6.116134 5.556541 42 H 11.839194 4.914930 3.580441 2.546763 6.846246 43 H 6.635082 5.143175 4.667314 5.397658 5.926731 44 H 11.043236 6.969127 4.766302 5.189945 7.122171 45 H 4.580846 6.844878 5.869264 7.053005 6.735475 46 H 4.596604 5.573736 4.580054 6.083670 3.784369 47 H 2.676157 8.956409 7.686148 9.113815 8.221004 48 H 2.676175 8.048879 6.773370 8.408272 6.060811 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822008 0.000000 39 H 3.171047 4.711911 2.412316 0.000000 40 H 4.931723 6.133095 6.056541 4.951063 0.000000 41 H 4.521460 6.288570 4.768722 2.498599 4.300559 42 H 6.420201 7.187034 4.508469 5.357803 4.701328 43 H 6.815386 5.592331 6.667672 8.347298 9.354738 44 H 7.266267 8.338899 3.663050 4.661386 7.154459 45 H 8.031128 6.780984 7.434355 9.307884 11.178491 46 H 5.501810 4.871494 4.463264 6.051724 9.516097 47 H 9.757565 8.561769 8.811037 10.753965 13.285795 48 H 7.827070 7.163547 6.518419 8.116641 11.943103 41 42 43 44 45 41 H 0.000000 42 H 6.242845 0.000000 43 H 10.485516 7.610411 0.000000 44 H 5.807401 4.167790 9.291519 0.000000 45 H 11.655209 9.150220 2.249887 10.011594 0.000000 46 H 8.507558 8.072290 4.798740 7.528849 4.298430 47 H 13.207466 11.062023 4.700778 11.199735 2.451540 48 H 10.549815 10.209527 6.348171 9.062199 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741167 0.0623069 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3352855287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2725 1505. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000002859 -0.000001885 2 9 0.000000334 -0.000002358 -0.000000640 3 9 -0.000000392 0.000001405 -0.000000314 4 8 -0.000000411 0.000001770 0.000000797 5 7 -0.000000025 -0.000000542 0.000003027 6 7 -0.000000322 -0.000000312 -0.000001126 7 7 -0.000000906 0.000000351 0.000003903 8 7 -0.000000191 -0.000001272 0.000005011 9 7 -0.000000554 0.000002381 0.000000154 10 6 -0.000000096 -0.000000356 0.000000136 11 6 0.000000210 -0.000000222 -0.000001997 12 6 0.000000132 -0.000001658 0.000001249 13 6 0.000000196 0.000000488 0.000000368 14 6 -0.000000110 0.000001371 -0.000002507 15 6 0.000000316 -0.000001155 -0.000002161 16 6 0.000000568 -0.000000624 -0.000000636 17 6 -0.000000148 0.000002014 0.000000418 18 6 0.000000770 -0.000000807 -0.000001319 19 6 -0.000000612 -0.000000495 -0.000001058 20 6 -0.000000279 0.000002370 0.000000152 21 6 0.000000405 -0.000002306 0.000004010 22 6 0.000000255 -0.000003131 -0.000002156 23 6 0.000000268 0.000000969 0.000000509 24 6 -0.000000132 -0.000000512 -0.000001232 25 6 0.000000386 0.000000626 0.000004697 26 6 -0.000000181 -0.000001369 -0.000001532 27 6 -0.000000073 0.000001062 -0.000000154 28 6 0.000000114 -0.000000501 -0.000001469 29 6 -0.000000195 0.000002015 -0.000000496 30 6 -0.000000238 0.000000945 -0.000000132 31 6 0.000000432 0.000002011 -0.000000729 32 1 0.000000169 -0.000001510 -0.000002067 33 1 0.000000116 -0.000001464 0.000001417 34 1 0.000000236 -0.000002552 0.000001016 35 1 -0.000000176 0.000002025 -0.000002466 36 1 -0.000000162 0.000001480 -0.000003004 37 1 0.000000175 0.000000641 -0.000004176 38 1 -0.000000220 0.000001438 0.000001726 39 1 -0.000000485 0.000002938 0.000000515 40 1 0.000000344 -0.000001431 -0.000000775 41 1 -0.000000355 0.000003563 0.000000604 42 1 0.000000223 -0.000003101 0.000003541 43 1 0.000000528 -0.000003859 -0.000001935 44 1 -0.000000478 0.000001290 0.000006096 45 1 0.000000391 -0.000002682 -0.000001505 46 1 -0.000000300 0.000001965 -0.000000714 47 1 0.000000197 -0.000001327 -0.000001102 48 1 -0.000000351 0.000003287 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000131 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 16 17 18 19 20 21 22 23 24 25 26 27 28 92 DE= 5.68D-11 DEPred=-1.77D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00034 0.00226 0.00305 0.00353 0.00469 Eigenvalues --- 0.00539 0.00986 0.01211 0.01438 0.01513 Eigenvalues --- 0.01796 0.01838 0.01917 0.02062 0.02068 Eigenvalues --- 0.02128 0.02133 0.02161 0.02166 0.02177 Eigenvalues --- 0.02189 0.02193 0.02204 0.02215 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02459 Eigenvalues --- 0.02507 0.02751 0.02993 0.03865 0.04321 Eigenvalues --- 0.04794 0.04957 0.05259 0.05576 0.05603 Eigenvalues --- 0.05687 0.05909 0.06246 0.06397 0.06887 Eigenvalues --- 0.07661 0.08076 0.08826 0.09347 0.12399 Eigenvalues --- 0.13725 0.14397 0.15180 0.15949 0.16000 Eigenvalues --- 0.16007 0.16009 0.16015 0.16035 0.16047 Eigenvalues --- 0.16076 0.16121 0.16310 0.16620 0.17472 Eigenvalues --- 0.18317 0.18647 0.19643 0.20799 0.22041 Eigenvalues --- 0.22484 0.22788 0.23152 0.23693 0.23971 Eigenvalues --- 0.24242 0.24378 0.24784 0.24971 0.25010 Eigenvalues --- 0.25265 0.25782 0.25866 0.26426 0.27049 Eigenvalues --- 0.28331 0.29368 0.29862 0.30747 0.31850 Eigenvalues --- 0.32308 0.33256 0.33519 0.34374 0.34449 Eigenvalues --- 0.34540 0.34547 0.34762 0.34869 0.35221 Eigenvalues --- 0.35408 0.35457 0.35478 0.35501 0.35540 Eigenvalues --- 0.35608 0.35691 0.35913 0.36070 0.36250 Eigenvalues --- 0.38401 0.41258 0.41815 0.41926 0.42481 Eigenvalues --- 0.42872 0.43512 0.43897 0.45647 0.46096 Eigenvalues --- 0.46870 0.46967 0.47264 0.47565 0.47837 Eigenvalues --- 0.48006 0.48522 0.49841 0.51992 0.52543 Eigenvalues --- 0.53410 0.55481 0.55849 0.58380 0.61540 Eigenvalues --- 0.62059 0.65878 1.26478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.54219574D-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: 0.34029 0.65971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 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2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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2.07391 -0.00000 -0.00000 0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09848 -0.00000 -0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 -0.00000 -0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 -0.00000 0.00000 -0.00000 0.00707 D2 3.12090 -0.00000 -0.00000 -0.00000 -0.00001 3.12089 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14008 0.00000 -0.00001 -0.00000 -0.00001 3.14008 D5 -2.80441 -0.00000 -0.00001 0.00000 -0.00000 -2.80441 D6 -0.72515 0.00000 -0.00000 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-3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09918 0.00000 0.00000 -0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 -0.00000 0.00000 0.04744 D50 1.12381 0.00000 0.00000 -0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 -0.00000 0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 D54 1.12784 0.00000 -0.00000 -0.00000 -0.00001 1.12783 D55 -0.97539 -0.00000 -0.00000 -0.00000 -0.00001 -0.97540 D56 -3.06329 -0.00000 -0.00000 -0.00000 -0.00001 -3.06330 D57 -1.07241 -0.00000 -0.00001 -0.00000 -0.00001 -1.07242 D58 3.10755 -0.00000 -0.00001 -0.00000 -0.00001 3.10754 D59 1.01965 -0.00000 -0.00001 -0.00000 -0.00001 1.01964 D60 -3.11779 0.00000 -0.00000 -0.00000 -0.00001 -3.11780 D61 1.06217 0.00000 -0.00000 -0.00000 -0.00001 1.06216 D62 -1.02573 -0.00000 -0.00000 -0.00000 -0.00001 -1.02574 D63 1.92806 0.00000 0.00002 -0.00001 0.00002 1.92808 D64 -1.24486 0.00000 0.00002 -0.00001 0.00001 -1.24485 D65 -2.17194 0.00000 0.00003 -0.00001 0.00002 -2.17192 D66 0.93832 0.00000 0.00002 -0.00001 0.00001 0.93834 D67 -0.10967 -0.00000 0.00002 -0.00001 0.00002 -0.10966 D68 3.00059 -0.00000 0.00002 -0.00001 0.00001 3.00061 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D74 0.00788 0.00000 -0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12903 0.00000 0.00000 -0.00000 0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D86 3.13914 -0.00000 0.00001 0.00000 0.00001 3.13915 D87 -3.14083 -0.00000 -0.00001 0.00000 -0.00001 -3.14083 D88 -0.00171 0.00000 0.00000 0.00000 0.00001 -0.00171 D89 -3.11649 0.00000 0.00007 0.00001 0.00008 -3.11641 D90 0.02547 0.00000 0.00007 0.00000 0.00008 0.02555 D91 0.02434 0.00000 0.00007 0.00000 0.00008 0.02442 D92 -3.11689 0.00000 0.00008 0.00000 0.00008 -3.11681 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00001 -0.00000 0.00000 -3.14075 D102 0.00256 0.00000 0.00001 -0.00000 0.00001 0.00257 D103 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13939 0.00000 0.00001 0.00000 0.00001 -3.13938 D105 3.14102 -0.00000 -0.00001 0.00000 -0.00000 3.14102 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 -0.00001 -0.00000 -0.00001 3.13948 D112 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14084 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000367 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.520221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715024 2.562905 2 9 0 -3.569148 -1.141905 1.732307 3 9 0 -7.010463 -1.112033 -1.437640 4 8 0 -0.873477 0.289545 -1.258812 5 7 0 -2.130173 2.040753 0.730057 6 7 0 1.550135 -1.017923 0.230143 7 7 0 -1.822781 2.742874 -0.383010 8 7 0 -3.484090 3.761733 0.750054 9 7 0 8.660253 0.931211 -1.670439 10 6 0 -1.561193 -0.210088 -0.138939 11 6 0 -0.886808 -1.562546 0.256361 12 6 0 -1.437751 0.801625 1.025194 13 6 0 -3.038173 -0.457743 -0.476160 14 6 0 -0.805403 -2.514181 -0.940389 15 6 0 0.478309 -1.383648 0.866434 16 6 0 -3.968969 -0.907084 0.462160 17 6 0 -3.519357 -0.243072 -1.770075 18 6 0 2.652043 -0.968847 1.055478 19 6 0 -5.304212 -1.134365 0.171248 20 6 0 -4.851049 -0.457111 -2.113414 21 6 0 -3.121559 2.659954 1.389456 22 6 0 2.404128 -1.316482 2.361227 23 6 0 -5.722499 -0.899731 -1.130329 24 6 0 3.948670 -0.565584 0.491673 25 6 0 -2.665010 3.762551 -0.327527 26 6 0 5.114078 -0.524557 1.273158 27 6 0 4.033041 -0.209997 -0.863112 28 6 0 6.325899 -0.140883 0.723257 29 6 0 5.239920 0.175315 -1.424892 30 6 0 6.396344 0.212333 -0.632997 31 6 0 7.644091 0.608529 -1.204836 32 1 0 -1.527236 -2.012059 1.021187 33 1 0 -0.379699 1.026518 1.181846 34 1 0 -1.858879 0.401612 1.947339 35 1 0 -0.152150 -2.101153 -1.710376 36 1 0 -1.796909 -2.678388 -1.369979 37 1 0 -0.404146 -3.480193 -0.623036 38 1 0 -1.071873 1.244856 -1.315700 39 1 0 -2.815571 0.094698 -2.522314 40 1 0 -5.989141 -1.481734 0.935479 41 1 0 -5.210960 -0.286975 -3.121834 42 1 0 -3.534998 2.283525 2.314791 43 1 0 3.087243 -1.361415 3.197302 44 1 0 -2.679247 4.528702 -1.090698 45 1 0 5.081663 -0.795624 2.323120 46 1 0 3.134211 -0.240174 -1.468370 47 1 0 7.219908 -0.113392 1.336958 48 1 0 5.293172 0.448394 -2.473477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611299 4.273462 6.297539 0.000000 5 N 5.076290 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336565 8.722052 3.130551 4.811453 7 N 5.931082 4.755615 6.548633 2.772550 1.351436 8 N 7.156868 5.001772 6.401165 4.786119 2.189808 9 N 9.352730 12.862144 15.805075 9.564162 11.109760 10 C 3.861726 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672942 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082246 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839914 3.023834 4.306891 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260293 9.979989 4.400998 5.659787 19 C 6.536648 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661311 21 C 5.959640 3.843438 6.110969 4.205477 1.342037 22 C 1.712012 6.008831 10.154197 5.140691 5.872958 23 C 7.497746 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641263 11.141070 5.200821 6.618319 25 C 7.073214 5.395745 6.623963 4.017295 2.090244 26 C 4.702502 8.717244 12.437767 6.551675 7.704216 27 C 4.977128 8.086899 11.095168 4.947731 6.751983 28 C 6.077594 9.996609 13.545153 7.479631 8.732969 29 C 6.294650 9.450008 12.317845 6.116719 7.902021 30 C 6.767109 10.331489 13.496069 7.297116 8.826241 31 C 8.191692 11.722951 14.757049 8.523710 10.066346 32 H 2.767193 2.330722 6.076319 3.305023 4.107746 33 H 3.271511 3.895851 7.443262 2.596875 2.072908 34 H 3.416531 2.313808 6.347285 3.356036 2.059651 35 H 4.384797 4.944501 6.934638 2.537648 5.198430 36 H 4.784306 3.889188 5.444189 3.110259 5.176052 37 H 3.821172 4.586117 7.065069 3.851676 5.940613 38 H 5.208534 4.606882 6.390356 0.977352 2.436919 39 H 6.469768 4.494314 4.497759 2.325109 3.851600 40 H 6.938154 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454047 42 H 5.867134 3.474770 6.139170 4.881628 2.131631 43 H 2.446142 6.819233 11.113440 6.186269 6.699513 44 H 8.006393 6.396644 7.120231 4.610805 3.131536 45 H 4.433270 8.677875 12.667397 7.033599 7.911604 46 H 4.909593 7.482812 10.182116 4.047972 6.144058 47 H 6.775665 10.845178 14.532693 8.509011 9.614192 48 H 7.118506 9.937726 12.445374 6.287146 8.240406 6 7 8 9 10 6 N 0.000000 7 N 5.088822 0.000000 8 N 6.961238 2.254297 0.000000 9 N 7.613483 10.716044 12.702587 0.000000 10 C 3.235611 2.974556 4.501467 10.398366 0.000000 11 C 2.497197 4.452133 5.944540 10.053744 1.562114 12 C 3.587523 2.428937 3.609078 10.452413 1.547258 13 C 4.676027 3.424880 4.416608 11.840974 1.535096 14 C 3.026135 5.383527 7.029940 10.099621 2.553896 15 C 1.299012 4.887158 6.495314 8.873472 2.558825 16 C 5.525090 4.317711 4.702748 12.939264 2.577695 17 C 5.504636 3.703808 4.731887 12.236494 2.548745 18 C 1.377602 5.989171 7.753954 6.865817 4.444514 19 C 6.855589 5.240282 5.255439 14.236036 3.867906 20 C 6.839731 4.733351 5.278889 13.589664 3.844831 21 C 6.057682 2.198940 1.324455 12.294821 3.606644 22 C 2.315159 6.471164 7.940734 7.774675 4.816504 23 C 7.399734 5.388400 5.502323 14.508881 4.333005 24 C 2.454786 6.709740 8.604554 5.395753 5.557214 25 C 6.397763 1.323696 1.353540 11.750809 4.127450 26 C 3.746062 7.844680 9.621559 4.833155 6.830238 27 C 2.830685 6.575758 8.653566 4.833759 5.640911 28 C 4.880603 8.714406 10.557794 3.511179 7.934380 29 C 4.216334 7.586805 9.679934 3.511461 6.932340 30 C 5.073882 8.603496 10.589336 2.591980 7.984042 31 C 6.468448 9.739225 11.730333 1.163398 9.302877 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968120 2.734436 4.159939 9.479734 2.160925 34 H 4.072495 3.303534 3.919849 11.136469 2.194391 35 H 2.799424 5.293157 7.178368 9.319618 2.833891 36 H 4.064510 5.510432 6.986865 11.066695 2.768307 37 H 3.257285 6.387230 7.988550 10.135131 3.502384 38 H 3.792720 1.917768 4.052259 9.743638 1.934183 39 H 5.279520 3.546138 4.960087 11.537764 2.710504 40 H 7.586390 6.078181 5.814088 15.073748 4.730559 41 H 7.581717 5.306684 5.862221 14.000039 4.714273 42 H 6.411232 3.228129 2.153158 12.900968 4.016816 43 H 3.359274 7.332950 8.684359 7.746579 5.836438 44 H 7.099108 2.103221 2.150437 11.910597 4.961050 45 H 4.111163 8.216779 9.829352 5.633541 7.108595 46 H 2.449314 5.886285 8.046028 5.652444 4.880072 47 H 5.847183 9.637778 11.398975 3.494314 8.904794 48 H 4.844582 7.763471 9.920166 3.495027 7.270900 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815502 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922746 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438924 4.407585 2.451916 4.835175 5.829492 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634215 6.128983 5.439056 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178838 6.532324 24 C 4.942788 5.582780 7.054381 5.333764 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174296 6.689298 8.338091 6.625606 4.732210 27 C 5.223747 5.875257 7.086126 5.359644 4.123701 28 C 7.366293 7.826478 9.445890 7.697775 5.979906 29 C 6.586620 7.140481 8.356295 6.634309 5.509399 30 C 7.548871 8.029316 9.459583 7.706720 6.310197 31 C 8.923279 9.353619 10.760050 9.011948 7.720581 32 H 1.094152 2.815109 2.634554 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149899 2.577705 34 H 2.768077 1.089821 2.828883 4.236819 3.133362 35 H 2.167458 4.190732 3.543051 1.090968 2.748134 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733131 3.787113 3.751507 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147964 5.092831 3.427755 5.608563 6.468563 41 H 5.633611 5.711392 3.427791 5.397043 7.033971 42 H 5.103167 2.873593 3.943450 6.408188 5.626059 43 H 4.947997 5.465562 7.199421 5.796728 3.498568 44 H 6.490817 4.461997 5.036975 7.289450 6.982579 45 H 6.362571 6.836562 8.595456 6.947048 4.864008 46 H 4.570772 5.310936 6.255408 4.579348 3.716538 47 H 8.305817 8.711459 10.422773 8.680768 6.876344 48 H 7.048976 7.594129 8.615200 6.951247 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826176 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781765 4.309112 6.827461 4.543663 4.997733 22 C 6.662615 7.301202 1.373788 8.015466 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925055 7.809670 1.470285 9.275883 9.177870 25 C 4.912169 4.342335 7.250509 5.585155 5.076781 26 C 9.127200 9.158423 2.511253 10.494134 10.525073 27 C 8.140912 7.606734 2.482740 9.439739 8.975042 28 C 10.326643 10.156585 3.780624 11.685513 11.535635 29 C 9.462356 8.776054 3.762771 10.744377 10.134183 30 C 10.482947 9.991069 4.273865 11.805229 11.364138 31 C 11.829587 11.210143 5.702428 13.137346 12.573370 32 H 2.737798 3.858627 4.307650 3.969671 4.826108 33 H 4.140003 4.492567 3.631653 5.471888 5.749162 34 H 2.893255 4.122133 4.798123 4.169419 5.116660 35 H 4.551244 3.846312 4.098239 5.569464 4.994494 36 H 3.348446 3.009596 5.347761 4.130443 3.848966 37 H 4.528411 4.636723 4.297041 5.490396 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714910 4.803131 7.102343 4.405323 5.371413 43 H 7.581395 8.341025 2.220567 8.923289 9.593641 44 H 5.798492 4.892562 7.953098 6.368145 5.533624 45 H 9.240646 9.541337 2.745902 10.611867 10.883759 46 H 7.391000 6.660405 2.670817 8.642622 8.014207 47 H 11.251053 11.180443 4.655795 12.619622 12.559109 48 H 9.810329 8.867558 4.630082 11.036497 10.190918 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077949 8.854757 0.000000 24 C 7.822931 2.538639 9.811934 0.000000 25 C 2.090977 7.663037 5.632903 7.946358 0.000000 26 C 8.830648 3.025701 11.106255 1.403773 9.025281 27 C 8.031126 3.778099 9.783543 1.403212 7.805888 28 C 9.876385 4.409679 12.213743 2.425948 9.857860 29 C 9.165605 4.960028 11.018943 2.426825 8.749880 30 C 10.033526 5.219238 12.179917 2.803774 9.736812 31 C 11.262234 6.624175 13.451622 4.232355 10.816428 32 H 4.950273 4.211314 4.844226 5.688429 6.038185 33 H 3.198283 3.824955 6.132055 4.663250 3.871270 34 H 2.646829 4.614800 5.108140 6.064821 4.137726 35 H 6.410499 4.871162 5.727884 4.901399 6.527616 36 H 6.153623 5.781470 4.316400 6.398544 6.582249 37 H 7.009698 4.633991 5.933044 5.355793 7.593167 38 H 3.677171 5.671228 5.124640 5.634726 3.139007 39 H 4.687869 7.285991 3.372942 7.434718 4.277021 40 H 5.057935 8.515107 2.162728 9.989814 6.336210 41 H 5.779423 9.439990 2.145514 9.850577 5.539736 42 H 1.081145 6.945173 5.175629 8.212580 3.150593 43 H 7.615047 1.080595 9.826144 2.948869 8.471592 44 H 3.136721 8.480723 6.223410 8.507933 1.081489 45 H 8.950174 2.727992 11.343151 2.165823 9.370904 46 H 7.464085 4.044413 8.887665 2.147325 7.138228 47 H 10.707014 5.068362 13.198930 3.408811 10.747328 48 H 9.519504 5.902180 11.178842 3.409979 8.883772 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709269 5.018276 6.821889 6.252979 7.061962 34 H 7.066430 6.556479 8.293568 7.862321 8.651165 35 H 6.254621 4.670135 7.192381 5.859882 7.028210 36 H 7.706290 6.351236 8.763594 7.593655 8.719450 37 H 6.540805 5.517287 7.632628 6.772089 7.738315 38 H 6.935343 5.327436 7.797733 6.402700 7.570102 39 H 8.812968 7.053317 9.703386 8.130299 9.404399 40 H 11.149515 10.261403 12.389639 11.593489 12.598819 41 H 11.224028 9.516266 12.161628 10.597839 11.881629 42 H 9.152969 8.578574 10.278523 9.768775 10.564604 43 H 2.917314 4.325189 4.254350 5.325433 5.300757 44 H 9.584318 8.219603 10.304762 9.043056 10.060163 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381657 3.252016 0.000000 34 H 10.014263 2.606445 1.778893 0.000000 35 H 8.269180 3.059450 4.266035 4.749277 0.000000 36 H 9.998179 2.496876 4.716633 4.527123 1.776036 37 H 9.046008 2.473907 4.854754 4.877652 1.774137 38 H 8.739864 4.034339 2.600868 3.460905 3.492483 39 H 10.554824 4.319100 4.530184 4.581185 3.546099 40 H 13.957621 4.494128 6.149624 4.650798 6.438532 41 H 13.028014 5.806062 6.602122 6.116136 5.556529 42 H 11.839148 4.914933 3.580439 2.546762 6.846242 43 H 6.635086 5.143174 4.667330 5.397665 5.926734 44 H 11.043192 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844874 5.869342 7.053064 6.735451 46 H 4.596604 5.573738 4.579925 6.083576 3.784439 47 H 2.676157 8.956405 7.686188 9.113845 8.220991 48 H 2.676175 8.048881 6.773262 8.408189 6.060862 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171049 4.711908 2.412315 0.000000 40 H 4.931727 6.133105 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420207 7.187038 4.508468 5.357810 4.701330 43 H 6.815381 5.592316 6.667689 8.347304 9.354735 44 H 7.266269 8.338896 3.663048 4.661384 7.154449 45 H 8.031098 6.780918 7.434418 9.307911 11.178507 46 H 5.501864 4.871579 4.463156 6.051680 9.516066 47 H 9.757547 8.561725 8.811076 10.753982 13.285802 48 H 7.827115 7.163614 6.518328 8.116601 11.943073 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485517 7.610420 0.000000 44 H 5.807394 4.167790 9.291546 0.000000 45 H 11.655228 9.150305 2.249895 10.011709 0.000000 46 H 8.507526 8.072157 4.798738 7.528685 4.298429 47 H 13.207477 11.062070 4.700783 11.199814 2.451540 48 H 10.549783 10.209398 6.348170 9.062034 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360010998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2140 1089. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2719 1531. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000003116 -0.000002154 2 9 0.000000296 -0.000002326 -0.000000788 3 9 -0.000000174 0.000001400 -0.000000200 4 8 -0.000000184 0.000001493 0.000000581 5 7 0.000000086 -0.000001049 0.000002930 6 7 0.000000180 -0.000000193 -0.000001334 7 7 -0.000000232 0.000000370 0.000003724 8 7 -0.000000031 -0.000001100 0.000005218 9 7 -0.000000335 0.000002437 -0.000000022 10 6 -0.000000017 0.000000062 0.000000134 11 6 0.000000100 -0.000000363 -0.000001720 12 6 0.000000111 -0.000001342 0.000001324 13 6 -0.000000060 0.000000440 -0.000000090 14 6 -0.000000023 0.000001062 -0.000002882 15 6 0.000000200 -0.000001126 -0.000001560 16 6 0.000000110 -0.000000817 -0.000000262 17 6 -0.000000264 0.000001984 0.000000333 18 6 0.000000178 -0.000001207 -0.000001460 19 6 0.000000093 -0.000000496 -0.000000458 20 6 -0.000000316 0.000002334 0.000000297 21 6 0.000000038 -0.000001871 0.000003849 22 6 0.000000452 -0.000002813 -0.000001917 23 6 -0.000000098 0.000001125 -0.000000223 24 6 0.000000113 -0.000000450 -0.000001112 25 6 -0.000000235 0.000000231 0.000005195 26 6 0.000000186 -0.000001329 -0.000001318 27 6 -0.000000119 0.000001228 -0.000000781 28 6 0.000000039 -0.000000637 -0.000000908 29 6 -0.000000262 0.000001955 -0.000000464 30 6 -0.000000135 0.000001070 -0.000000613 31 6 -0.000000092 0.000001861 -0.000000324 32 1 0.000000242 -0.000001356 -0.000002118 33 1 0.000000131 -0.000001494 0.000001431 34 1 0.000000259 -0.000002527 0.000000905 35 1 -0.000000153 0.000002084 -0.000002445 36 1 -0.000000082 0.000001576 -0.000002911 37 1 0.000000071 0.000000726 -0.000004103 38 1 -0.000000266 0.000001547 0.000001812 39 1 -0.000000380 0.000002941 0.000000656 40 1 0.000000203 -0.000001471 -0.000000802 41 1 -0.000000451 0.000003566 0.000000552 42 1 0.000000216 -0.000003052 0.000003493 43 1 0.000000525 -0.000003815 -0.000002036 44 1 -0.000000385 0.000001185 0.000006091 45 1 0.000000405 -0.000002619 -0.000001632 46 1 -0.000000205 0.000001929 -0.000000646 47 1 0.000000226 -0.000001309 -0.000001094 48 1 -0.000000386 0.000003276 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000021 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 16 17 18 19 20 21 22 23 24 25 26 27 28 93 DE= -6.82D-12 DEPred=-3.52D-11 R= 1.94D-01 Trust test= 1.94D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00028 0.00226 0.00319 0.00348 0.00470 Eigenvalues --- 0.00541 0.00991 0.01231 0.01426 0.01510 Eigenvalues --- 0.01798 0.01840 0.01916 0.02063 0.02068 Eigenvalues --- 0.02127 0.02132 0.02162 0.02165 0.02177 Eigenvalues --- 0.02189 0.02193 0.02205 0.02213 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02458 Eigenvalues --- 0.02507 0.02757 0.02973 0.03868 0.04354 Eigenvalues --- 0.04802 0.04971 0.05246 0.05582 0.05603 Eigenvalues --- 0.05686 0.05898 0.06251 0.06411 0.06894 Eigenvalues --- 0.07645 0.08072 0.08859 0.09350 0.12405 Eigenvalues --- 0.13601 0.14728 0.15485 0.15960 0.15999 Eigenvalues --- 0.16006 0.16010 0.16018 0.16033 0.16050 Eigenvalues --- 0.16078 0.16119 0.16341 0.16665 0.17461 Eigenvalues --- 0.18338 0.18674 0.19912 0.20698 0.22081 Eigenvalues --- 0.22506 0.22871 0.23120 0.23673 0.23981 Eigenvalues --- 0.24245 0.24364 0.24783 0.24970 0.25014 Eigenvalues --- 0.25281 0.25771 0.25869 0.26410 0.27051 Eigenvalues --- 0.28317 0.29371 0.29806 0.31167 0.31820 Eigenvalues --- 0.32695 0.33273 0.33501 0.34367 0.34448 Eigenvalues --- 0.34543 0.34546 0.34765 0.34865 0.35246 Eigenvalues --- 0.35408 0.35451 0.35487 0.35502 0.35549 Eigenvalues --- 0.35605 0.35692 0.35927 0.36101 0.36293 Eigenvalues --- 0.38383 0.41313 0.41763 0.41968 0.42518 Eigenvalues --- 0.42963 0.43471 0.43887 0.45710 0.46117 Eigenvalues --- 0.46865 0.46908 0.47295 0.47593 0.47877 Eigenvalues --- 0.48150 0.48511 0.49789 0.52232 0.52534 Eigenvalues --- 0.53433 0.55469 0.55722 0.58154 0.61570 Eigenvalues --- 0.62130 0.65822 1.26758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.52449500D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66279 0.33721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.099697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715030 2.562898 2 9 0 -3.569146 -1.141908 1.732306 3 9 0 -7.010466 -1.112027 -1.437636 4 8 0 -0.873479 0.289548 -1.258814 5 7 0 -2.130172 2.040752 0.730061 6 7 0 1.550135 -1.017923 0.230139 7 7 0 -1.822784 2.742873 -0.383006 8 7 0 -3.484088 3.761732 0.750066 9 7 0 8.660258 0.931208 -1.670434 10 6 0 -1.561193 -0.210088 -0.138942 11 6 0 -0.886808 -1.562547 0.256354 12 6 0 -1.437749 0.801622 1.025194 13 6 0 -3.038174 -0.457742 -0.476161 14 6 0 -0.805403 -2.514178 -0.940400 15 6 0 0.478309 -1.383651 0.866428 16 6 0 -3.968968 -0.907084 0.462160 17 6 0 -3.519360 -0.243067 -1.770075 18 6 0 2.652043 -0.968848 1.055475 19 6 0 -5.304212 -1.134364 0.171250 20 6 0 -4.851053 -0.457105 -2.113412 21 6 0 -3.121555 2.659952 1.389465 22 6 0 2.404127 -1.316488 2.361223 23 6 0 -5.722501 -0.899726 -1.130326 24 6 0 3.948670 -0.565585 0.491672 25 6 0 -2.665013 3.762551 -0.327518 26 6 0 5.114071 -0.524526 1.273166 27 6 0 4.033050 -0.210027 -0.863120 28 6 0 6.325893 -0.140853 0.723267 29 6 0 5.239929 0.175283 -1.424899 30 6 0 6.396346 0.212331 -0.632995 31 6 0 7.644095 0.608527 -1.204832 32 1 0 -1.527236 -2.012063 1.021178 33 1 0 -0.379697 1.026515 1.181844 34 1 0 -1.858875 0.401608 1.947339 35 1 0 -0.152150 -2.101147 -1.710384 36 1 0 -1.796909 -2.678383 -1.369990 37 1 0 -0.404146 -3.480191 -0.623049 38 1 0 -1.071876 1.244859 -1.315700 39 1 0 -2.815575 0.094703 -2.522314 40 1 0 -5.989140 -1.481735 0.935482 41 1 0 -5.210965 -0.286967 -3.121830 42 1 0 -3.534991 2.283522 2.314801 43 1 0 3.087241 -1.361425 3.197298 44 1 0 -2.679253 4.528703 -1.090688 45 1 0 5.081650 -0.795566 2.323135 46 1 0 3.134225 -0.240227 -1.468386 47 1 0 7.219896 -0.113338 1.336976 48 1 0 5.293188 0.448339 -2.473490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611299 4.273462 6.297539 0.000000 5 N 5.076288 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336564 8.722054 3.130554 4.811453 7 N 5.931082 4.755612 6.548629 2.772549 1.351436 8 N 7.156865 5.001771 6.401165 4.786119 2.189808 9 N 9.352730 12.862144 15.805081 9.564167 11.109763 10 C 3.861725 2.898574 5.674035 1.405952 2.478947 11 C 2.833223 3.090357 6.369596 2.392941 3.841109 12 C 3.672940 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916044 4.082248 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229517 1.352136 3.591926 3.738413 3.484634 17 C 6.259457 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659785 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405257 4.111178 2.355560 4.136293 4.661310 21 C 5.959637 3.843438 6.110970 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140692 5.872956 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641261 11.141072 5.200824 6.618318 25 C 7.073213 5.395744 6.623959 4.017295 2.090244 26 C 4.702502 8.717237 12.437765 6.551671 7.704198 27 C 4.977128 8.086904 11.095175 4.947744 6.752002 28 C 6.077594 9.996602 13.545152 7.479629 8.732954 29 C 6.294650 9.450012 12.317853 6.116731 7.902039 30 C 6.767109 10.331488 13.496073 7.297121 8.826243 31 C 8.191692 11.722950 14.757054 8.523715 10.066349 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271511 3.895851 7.443262 2.596874 2.072908 34 H 3.416527 2.313808 6.347286 3.356036 2.059651 35 H 4.384798 4.944504 6.934642 2.537648 5.198430 36 H 4.784306 3.889192 5.444192 3.110257 5.176051 37 H 3.821173 4.586119 7.065070 3.851675 5.940613 38 H 5.208536 4.606881 6.390355 0.977352 2.436919 39 H 6.469768 4.494315 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454047 42 H 5.867129 3.474772 6.139175 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186271 6.699512 44 H 8.006394 6.396642 7.120226 4.610804 3.131536 45 H 4.433270 8.677862 12.667391 7.033590 7.911571 46 H 4.909593 7.482822 10.182128 4.047996 6.144095 47 H 6.775665 10.845168 14.532689 8.509005 9.614168 48 H 7.118506 9.937734 12.445386 6.287164 8.240437 6 7 8 9 10 6 N 0.000000 7 N 5.088824 0.000000 8 N 6.961238 2.254297 0.000000 9 N 7.613483 10.716052 12.702591 0.000000 10 C 3.235612 2.974555 4.501468 10.398369 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587522 2.428937 3.609078 10.452413 1.547258 13 C 4.676028 3.424878 4.416609 11.840978 1.535096 14 C 3.026136 5.383525 7.029941 10.099622 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525090 4.317708 4.702748 12.939267 2.577694 17 C 5.504638 3.703805 4.731889 12.236500 2.548745 18 C 1.377602 5.989172 7.753951 6.865817 4.444514 19 C 6.855590 5.240278 5.255439 14.236039 3.867906 20 C 6.839733 4.733347 5.278890 13.589670 3.844831 21 C 6.057681 2.198940 1.324455 12.294822 3.606645 22 C 2.315159 6.471166 7.940731 7.774675 4.816503 23 C 7.399735 5.388396 5.502323 14.508886 4.333005 24 C 2.454787 6.709742 8.604552 5.395753 5.557215 25 C 6.397765 1.323696 1.353540 11.750817 4.127449 26 C 3.746062 7.844665 9.621537 4.833155 6.830232 27 C 2.830685 6.575783 8.653589 4.833759 5.640921 28 C 4.880603 8.714394 10.557775 3.511179 7.934376 29 C 4.216334 7.586830 9.679957 3.511461 6.932349 30 C 5.073883 8.603502 10.589338 2.591980 7.984044 31 C 6.468448 9.739232 11.730336 1.163398 9.302880 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968118 2.734437 4.159938 9.479733 2.160925 34 H 4.072492 3.303534 3.919849 11.136467 2.194391 35 H 2.799425 5.293155 7.178369 9.319619 2.833892 36 H 4.064510 5.510429 6.986865 11.066695 2.768307 37 H 3.257285 6.387228 7.988550 10.135130 3.502384 38 H 3.792723 1.917767 4.052259 9.743646 1.934183 39 H 5.279523 3.546136 4.960089 11.537771 2.710504 40 H 7.586390 6.078178 5.814087 15.073750 4.730559 41 H 7.581720 5.306681 5.862222 14.000047 4.714273 42 H 6.411229 3.228129 2.153158 12.900966 4.016817 43 H 3.359274 7.332952 8.684356 7.746579 5.836438 44 H 7.099110 2.103221 2.150437 11.910608 4.961050 45 H 4.111164 8.216749 9.829312 5.633541 7.108584 46 H 2.449313 5.886330 8.046072 5.652444 4.880090 47 H 5.847183 9.637757 11.398943 3.494314 8.904787 48 H 4.844582 7.763509 9.920205 3.495027 7.270913 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634216 6.128985 5.439055 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798016 5.178840 6.532324 24 C 4.942788 5.582778 7.054382 5.333765 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174297 6.689283 8.338087 6.625613 4.732210 27 C 5.223747 5.875271 7.086134 5.359637 4.123701 28 C 7.366293 7.826465 9.445887 7.697781 5.979906 29 C 6.586621 7.140493 8.356303 6.634303 5.509399 30 C 7.548872 8.029315 9.459585 7.706720 6.310197 31 C 8.923280 9.353619 10.760053 9.011949 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608565 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947996 5.465560 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362573 6.836536 8.595447 6.947062 4.864009 46 H 4.570772 5.310964 6.255423 4.579332 3.716539 47 H 8.305818 8.711440 10.422767 8.680777 6.876344 48 H 7.048976 7.594150 8.615213 6.951236 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309114 6.827457 4.543664 4.997735 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809673 1.470285 9.275883 9.177872 25 C 4.912167 4.342333 7.250510 5.585152 5.076779 26 C 9.127195 9.158420 2.511253 10.494129 10.525072 27 C 8.140918 7.606744 2.482740 9.439745 8.975052 28 C 10.326638 10.156585 3.780624 11.685510 11.535635 29 C 9.462362 8.776065 3.762772 10.744384 10.134193 30 C 10.482948 9.991075 4.273865 11.805231 11.364143 31 C 11.829589 11.210149 5.702428 13.137349 12.573376 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631651 5.471888 5.749162 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551246 3.846314 4.098241 5.569467 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636723 4.297043 5.490398 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803135 7.102337 4.405327 5.371417 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798489 4.892559 7.953100 6.368141 5.533620 45 H 9.240636 9.541331 2.745902 10.611858 10.883753 46 H 7.391012 6.660422 2.670817 8.642633 8.014222 47 H 11.251046 11.180439 4.655795 12.619616 12.559107 48 H 9.810339 8.867573 4.630082 11.036507 10.190932 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077950 8.854755 0.000000 24 C 7.822928 2.538639 9.811935 0.000000 25 C 2.090977 7.663037 5.632900 7.946360 0.000000 26 C 8.830626 3.025701 11.106252 1.403773 9.025263 27 C 8.031145 3.778099 9.783550 1.403212 7.805914 28 C 9.876366 4.409679 12.213742 2.425948 9.857845 29 C 9.165623 4.960028 11.018951 2.426825 8.749906 30 C 10.033526 5.219238 12.179921 2.803774 9.736817 31 C 11.262235 6.624175 13.451627 4.232355 10.816435 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824954 6.132055 4.663247 3.871271 34 H 2.646829 4.614795 5.108141 6.064817 4.137726 35 H 6.410499 4.871163 5.727887 4.901400 6.527615 36 H 6.153625 5.781471 4.316403 6.398545 6.582248 37 H 7.009699 4.633993 5.933045 5.355795 7.593166 38 H 3.677172 5.671231 5.124639 5.634730 3.139007 39 H 4.687872 7.285992 3.372942 7.434722 4.277021 40 H 5.057936 8.515103 2.162728 9.989813 6.336207 41 H 5.779425 9.439990 2.145514 9.850581 5.539734 42 H 1.081145 6.945167 5.175633 8.212574 3.150593 43 H 7.615043 1.080595 9.826141 2.948869 8.471593 44 H 3.136721 8.480724 6.223405 8.507937 1.081489 45 H 8.950135 2.727992 11.343144 2.165823 9.370869 46 H 7.464123 4.044414 8.887678 2.147325 7.138275 47 H 10.706984 5.068362 13.198926 3.408810 10.747302 48 H 9.519536 5.902181 11.178854 3.409979 8.883815 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709251 5.018291 6.821875 6.252991 7.061961 34 H 7.066414 6.556489 8.293554 7.862330 8.651163 35 H 6.254629 4.670127 7.192388 5.859876 7.028211 36 H 7.706297 6.351230 8.763600 7.593650 8.719451 37 H 6.540818 5.517274 7.632638 6.772078 7.738315 38 H 6.935336 5.327456 7.797729 6.402718 7.570108 39 H 8.812967 7.053329 9.703387 8.130311 9.404406 40 H 11.149510 10.261409 12.389635 11.593494 12.598820 41 H 11.224027 9.516276 12.161629 10.597851 11.881636 42 H 9.152945 8.578590 10.278502 9.768789 10.564600 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584301 8.219632 10.304748 9.043086 10.060171 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381656 3.252018 0.000000 34 H 10.014261 2.606447 1.778893 0.000000 35 H 8.269180 3.059450 4.266033 4.749277 0.000000 36 H 9.998180 2.496876 4.716632 4.527124 1.776036 37 H 9.046008 2.473907 4.854754 4.877652 1.774137 38 H 8.739872 4.034339 2.600868 3.460905 3.492482 39 H 10.554831 4.319099 4.530184 4.581186 3.546100 40 H 13.957623 4.494127 6.149624 4.650799 6.438536 41 H 13.028022 5.806060 6.602121 6.116136 5.556532 42 H 11.839146 4.914935 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667330 5.397661 5.926735 44 H 11.043202 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844876 5.869312 7.053037 6.735464 46 H 4.596604 5.573737 4.579956 6.083599 3.784421 47 H 2.676157 8.956406 7.686166 9.113825 8.221001 48 H 2.676175 8.048880 6.773284 8.408205 6.060851 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171047 4.711907 2.412314 0.000000 40 H 4.931731 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420211 7.187040 4.508469 5.357814 4.701333 43 H 6.815381 5.592317 6.667692 8.347305 9.354731 44 H 7.266266 8.338895 3.663048 4.661383 7.154444 45 H 8.031111 6.780941 7.434402 9.307906 11.178497 46 H 5.501851 4.871553 4.463191 6.051699 9.516076 47 H 9.757556 8.561742 8.811066 10.753980 13.285795 48 H 7.827105 7.163595 6.518356 8.116618 11.943082 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807390 4.167790 9.291549 0.000000 45 H 11.655224 9.150264 2.249893 10.011675 0.000000 46 H 8.507541 8.072190 4.798739 7.528736 4.298429 47 H 13.207476 11.062037 4.700783 11.199788 2.451540 48 H 10.549799 10.209425 6.348171 9.062082 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359355676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3029 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003160 -0.000002113 2 9 0.000000310 -0.000002324 -0.000000761 3 9 -0.000000166 0.000001407 -0.000000203 4 8 -0.000000207 0.000001487 0.000000616 5 7 0.000000019 -0.000001026 0.000002888 6 7 0.000000097 -0.000000228 -0.000001415 7 7 -0.000000216 0.000000355 0.000003851 8 7 -0.000000099 -0.000001055 0.000005262 9 7 -0.000000247 0.000002465 -0.000000059 10 6 -0.000000028 0.000000093 0.000000064 11 6 0.000000099 -0.000000384 -0.000001668 12 6 0.000000101 -0.000001309 0.000001319 13 6 -0.000000079 0.000000390 0.000000018 14 6 -0.000000020 0.000001089 -0.000002865 15 6 0.000000150 -0.000001065 -0.000001633 16 6 0.000000118 -0.000000772 -0.000000463 17 6 -0.000000224 0.000001980 0.000000388 18 6 0.000000200 -0.000001219 -0.000001438 19 6 0.000000117 -0.000000488 -0.000000458 20 6 -0.000000296 0.000002341 0.000000269 21 6 0.000000124 -0.000001941 0.000003860 22 6 0.000000417 -0.000002795 -0.000001850 23 6 -0.000000151 0.000001079 -0.000000135 24 6 0.000000095 -0.000000436 -0.000001178 25 6 -0.000000208 0.000000212 0.000005109 26 6 0.000000262 -0.000001348 -0.000001289 27 6 -0.000000105 0.000001251 -0.000000775 28 6 0.000000151 -0.000000583 -0.000001129 29 6 -0.000000121 0.000002004 -0.000000390 30 6 -0.000000045 0.000001080 -0.000000598 31 6 -0.000000439 0.000001753 -0.000000168 32 1 0.000000257 -0.000001350 -0.000002130 33 1 0.000000127 -0.000001508 0.000001440 34 1 0.000000275 -0.000002508 0.000000877 35 1 -0.000000154 0.000002074 -0.000002447 36 1 -0.000000070 0.000001578 -0.000002907 37 1 0.000000074 0.000000717 -0.000004102 38 1 -0.000000253 0.000001531 0.000001802 39 1 -0.000000382 0.000002944 0.000000655 40 1 0.000000202 -0.000001464 -0.000000818 41 1 -0.000000462 0.000003564 0.000000534 42 1 0.000000223 -0.000003044 0.000003464 43 1 0.000000545 -0.000003803 -0.000002033 44 1 -0.000000386 0.000001191 0.000006093 45 1 0.000000367 -0.000002666 -0.000001618 46 1 -0.000000224 0.000001949 -0.000000647 47 1 0.000000182 -0.000001345 -0.000001115 48 1 -0.000000411 0.000003285 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000029 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 94 DE= -2.50D-11 DEPred=-6.10D-12 R= 4.10D+00 Trust test= 4.10D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00193 0.00305 0.00339 0.00466 Eigenvalues --- 0.00537 0.00986 0.01194 0.01445 0.01514 Eigenvalues --- 0.01794 0.01836 0.01920 0.02062 0.02067 Eigenvalues --- 0.02128 0.02133 0.02160 0.02166 0.02177 Eigenvalues --- 0.02189 0.02192 0.02204 0.02216 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02460 Eigenvalues --- 0.02507 0.02753 0.02995 0.03866 0.04236 Eigenvalues --- 0.04783 0.04951 0.05262 0.05574 0.05604 Eigenvalues --- 0.05687 0.05918 0.06233 0.06402 0.06874 Eigenvalues --- 0.07668 0.08028 0.08836 0.09333 0.12360 Eigenvalues --- 0.13664 0.14341 0.15158 0.15940 0.16000 Eigenvalues --- 0.16006 0.16008 0.16015 0.16032 0.16044 Eigenvalues --- 0.16080 0.16122 0.16306 0.16597 0.17459 Eigenvalues --- 0.18323 0.18605 0.19526 0.20887 0.22044 Eigenvalues --- 0.22484 0.22776 0.23158 0.23703 0.23962 Eigenvalues --- 0.24219 0.24389 0.24784 0.24971 0.25011 Eigenvalues --- 0.25262 0.25767 0.25868 0.26444 0.27068 Eigenvalues --- 0.28324 0.29389 0.29904 0.30839 0.31864 Eigenvalues --- 0.32294 0.33213 0.33561 0.34389 0.34452 Eigenvalues --- 0.34545 0.34552 0.34760 0.34864 0.35220 Eigenvalues --- 0.35409 0.35466 0.35477 0.35502 0.35545 Eigenvalues --- 0.35611 0.35690 0.35919 0.36079 0.36241 Eigenvalues --- 0.38437 0.41245 0.41634 0.41919 0.42453 Eigenvalues --- 0.42889 0.43534 0.43857 0.45649 0.46165 Eigenvalues --- 0.46878 0.47080 0.47257 0.47568 0.47835 Eigenvalues --- 0.47992 0.48510 0.49917 0.52085 0.52503 Eigenvalues --- 0.53432 0.55493 0.55901 0.58505 0.61539 Eigenvalues --- 0.62062 0.65824 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.82027834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37129 0.62871 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.033916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715033 2.562901 2 9 0 -3.569146 -1.141904 1.732308 3 9 0 -7.010466 -1.112028 -1.437633 4 8 0 -0.873478 0.289543 -1.258815 5 7 0 -2.130169 2.040753 0.730056 6 7 0 1.550134 -1.017924 0.230142 7 7 0 -1.822781 2.742872 -0.383013 8 7 0 -3.484083 3.761735 0.750056 9 7 0 8.660253 0.931218 -1.670434 10 6 0 -1.561193 -0.210089 -0.138942 11 6 0 -0.886809 -1.562548 0.256357 12 6 0 -1.437748 0.801623 1.025192 13 6 0 -3.038173 -0.457743 -0.476160 14 6 0 -0.805404 -2.514182 -0.940394 15 6 0 0.478309 -1.383652 0.866431 16 6 0 -3.968969 -0.907082 0.462161 17 6 0 -3.519360 -0.243072 -1.770075 18 6 0 2.652042 -0.968850 1.055477 19 6 0 -5.304213 -1.134362 0.171252 20 6 0 -4.851052 -0.457109 -2.113411 21 6 0 -3.121552 2.659956 1.389458 22 6 0 2.404127 -1.316490 2.361225 23 6 0 -5.722501 -0.899727 -1.130325 24 6 0 3.948669 -0.565585 0.491674 25 6 0 -2.665008 3.762550 -0.327527 26 6 0 5.114074 -0.524546 1.273162 27 6 0 4.033043 -0.210005 -0.863113 28 6 0 6.325896 -0.140871 0.723263 29 6 0 5.239921 0.175308 -1.424892 30 6 0 6.396343 0.212337 -0.632994 31 6 0 7.644091 0.608535 -1.204831 32 1 0 -1.527237 -2.012062 1.021182 33 1 0 -0.379695 1.026515 1.181841 34 1 0 -1.858874 0.401611 1.947337 35 1 0 -0.152150 -2.101154 -1.710380 36 1 0 -1.796910 -2.678387 -1.369985 37 1 0 -0.404148 -3.480195 -0.623042 38 1 0 -1.071875 1.244854 -1.315704 39 1 0 -2.815574 0.094697 -2.522315 40 1 0 -5.989141 -1.481731 0.935485 41 1 0 -5.210965 -0.286973 -3.121830 42 1 0 -3.534988 2.283528 2.314795 43 1 0 3.087242 -1.361427 3.197299 44 1 0 -2.679247 4.528700 -1.090699 45 1 0 5.081658 -0.795606 2.323126 46 1 0 3.134215 -0.240191 -1.468374 47 1 0 7.219903 -0.113371 1.336966 48 1 0 5.293176 0.448381 -2.473479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076293 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811450 7 N 5.931086 4.755613 6.548630 2.772549 1.351436 8 N 7.156870 5.001772 6.401166 4.786119 2.189809 9 N 9.352730 12.862141 15.805078 9.564162 11.109753 10 C 3.861727 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672944 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082249 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659784 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959641 3.843439 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140694 5.872958 23 C 7.497744 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641260 11.141071 5.200823 6.618315 25 C 7.073218 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717239 12.437766 6.551674 7.704206 27 C 4.977128 8.086898 11.095171 4.947735 6.751984 28 C 6.077594 9.996604 13.545153 7.479630 8.732958 29 C 6.294650 9.450007 12.317849 6.116722 7.902020 30 C 6.767109 10.331485 13.496071 7.297117 8.826235 31 C 8.191692 11.722947 14.757052 8.523711 10.066340 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271515 3.895851 7.443262 2.596874 2.072908 34 H 3.416531 2.313808 6.347286 3.356036 2.059651 35 H 4.384796 4.944504 6.934642 2.537648 5.198430 36 H 4.784305 3.889192 5.444192 3.110256 5.176051 37 H 3.821170 4.586119 7.065070 3.851675 5.940613 38 H 5.208538 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454047 42 H 5.867133 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186272 6.699515 44 H 8.006397 6.396642 7.120227 4.610804 3.131536 45 H 4.433270 8.677868 12.667395 7.033597 7.911590 46 H 4.909592 7.482813 10.182121 4.047979 6.144065 47 H 6.775665 10.845171 14.532691 8.509009 9.614179 48 H 7.118506 9.937726 12.445380 6.287151 8.240409 6 7 8 9 10 6 N 0.000000 7 N 5.088821 0.000000 8 N 6.961235 2.254297 0.000000 9 N 7.613483 10.716041 12.702578 0.000000 10 C 3.235610 2.974555 4.501468 10.398365 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587519 2.428937 3.609078 10.452407 1.547258 13 C 4.676027 3.424878 4.416609 11.840974 1.535096 14 C 3.026137 5.383525 7.029941 10.099623 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525090 4.317708 4.702749 12.939263 2.577695 17 C 5.504637 3.703806 4.731889 12.236496 2.548745 18 C 1.377602 5.989171 7.753950 6.865817 4.444514 19 C 6.855589 5.240279 5.255440 14.236036 3.867906 20 C 6.839733 4.733348 5.278891 13.589667 3.844831 21 C 6.057678 2.198939 1.324455 12.294811 3.606645 22 C 2.315159 6.471168 7.940734 7.774675 4.816505 23 C 7.399734 5.388397 5.502325 14.508883 4.333005 24 C 2.454786 6.709738 8.604548 5.395753 5.557214 25 C 6.397762 1.323696 1.353540 11.750803 4.127449 26 C 3.746062 7.844673 9.621546 4.833155 6.830235 27 C 2.830684 6.575763 8.653567 4.833759 5.640913 28 C 4.880603 8.714398 10.557780 3.511179 7.934378 29 C 4.216333 7.586808 9.679934 3.511461 6.932341 30 C 5.073882 8.603493 10.589328 2.591980 7.984041 31 C 6.468448 9.739221 11.730324 1.163398 9.302876 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968115 2.734437 4.159939 9.479726 2.160925 34 H 4.072491 3.303534 3.919849 11.136462 2.194391 35 H 2.799425 5.293155 7.178369 9.319620 2.833892 36 H 4.064511 5.510429 6.986866 11.066696 2.768307 37 H 3.257288 6.387228 7.988550 10.135135 3.502384 38 H 3.792721 1.917767 4.052259 9.743639 1.934182 39 H 5.279522 3.546136 4.960089 11.537767 2.710504 40 H 7.586389 6.078179 5.814088 15.073747 4.730559 41 H 7.581719 5.306682 5.862223 14.000043 4.714273 42 H 6.411227 3.228129 2.153158 12.900956 4.016817 43 H 3.359273 7.332955 8.684359 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910593 4.961049 45 H 4.111163 8.216768 9.829334 5.633541 7.108591 46 H 2.449313 5.886295 8.046037 5.652444 4.880076 47 H 5.847183 9.637768 11.398957 3.494314 8.904790 48 H 4.844582 7.763477 9.920170 3.495027 7.270902 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798016 5.178840 6.532324 24 C 4.942788 5.582775 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174296 6.689289 8.338089 6.625610 4.732210 27 C 5.223747 5.875257 7.086128 5.359643 4.123701 28 C 7.366293 7.826469 9.445889 7.697779 5.979906 29 C 6.586620 7.140480 8.356297 6.634309 5.509399 30 C 7.548871 8.029310 9.459583 7.706722 6.310197 31 C 8.923279 9.353613 10.760050 9.011950 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947997 5.465562 7.199421 5.796727 3.498568 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836550 8.595453 6.947054 4.864009 46 H 4.570772 5.310940 6.255413 4.579344 3.716538 47 H 8.305817 8.711448 10.422770 8.680772 6.876344 48 H 7.048975 7.594130 8.615203 6.951245 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309114 6.827456 4.543664 4.997735 22 C 6.662613 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809672 1.470285 9.275882 9.177871 25 C 4.912167 4.342334 7.250509 5.585153 5.076780 26 C 9.127197 9.158422 2.511253 10.494131 10.525073 27 C 8.140913 7.606738 2.482740 9.439740 8.975047 28 C 10.326639 10.156586 3.780623 11.685511 11.535636 29 C 9.462357 8.776058 3.762772 10.744379 10.134188 30 C 10.482946 9.991072 4.273865 11.805228 11.364141 31 C 11.829586 11.210145 5.702428 13.137346 12.573373 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631650 5.471888 5.749163 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636722 4.297043 5.490397 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102337 4.405328 5.371418 43 H 7.581393 8.341026 2.220567 8.923286 9.593641 44 H 5.798490 4.892560 7.953098 6.368143 5.533622 45 H 9.240641 9.541336 2.745902 10.611862 10.883757 46 H 7.391003 6.660412 2.670817 8.642625 8.014213 47 H 11.251049 11.180442 4.655795 12.619619 12.559109 48 H 9.810331 8.867563 4.630082 11.036500 10.190924 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077951 8.854756 0.000000 24 C 7.822924 2.538639 9.811934 0.000000 25 C 2.090977 7.663040 5.632901 7.946356 0.000000 26 C 8.830635 3.025701 11.106254 1.403773 9.025272 27 C 8.031126 3.778099 9.783546 1.403212 7.805892 28 C 9.876371 4.409679 12.213743 2.425948 9.857850 29 C 9.165603 4.960028 11.018946 2.426825 8.749882 30 C 10.033518 5.219238 12.179918 2.803774 9.736807 31 C 11.262225 6.624175 13.451624 4.232355 10.816423 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824956 6.132055 4.663244 3.871271 34 H 2.646829 4.614797 5.108141 6.064815 4.137726 35 H 6.410500 4.871161 5.727888 4.901400 6.527615 36 H 6.153625 5.781470 4.316403 6.398545 6.582248 37 H 7.009699 4.633991 5.933045 5.355797 7.593166 38 H 3.677172 5.671232 5.124639 5.634728 3.139007 39 H 4.687872 7.285993 3.372942 7.434721 4.277021 40 H 5.057937 8.515103 2.162728 9.989812 6.336208 41 H 5.779426 9.439991 2.145514 9.850580 5.539735 42 H 1.081145 6.945169 5.175634 8.212571 3.150593 43 H 7.615046 1.080595 9.826142 2.948869 8.471595 44 H 3.136721 8.480726 6.223406 8.507932 1.081489 45 H 8.950155 2.727992 11.343148 2.165823 9.370890 46 H 7.464092 4.044413 8.887670 2.147325 7.138239 47 H 10.706996 5.068362 13.198928 3.408810 10.747315 48 H 9.519506 5.902180 11.178846 3.409979 8.883779 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520791 8.394485 33 H 5.709258 5.018275 6.821879 6.252975 7.061955 34 H 7.066420 6.556478 8.293558 7.862318 8.651159 35 H 6.254624 4.670133 7.192385 5.859882 7.028212 36 H 7.706293 6.351235 8.763598 7.593654 8.719451 37 H 6.540812 5.517286 7.632635 6.772089 7.738318 38 H 6.935342 5.327442 7.797732 6.402704 7.570103 39 H 8.812969 7.053322 9.703388 8.130304 9.404403 40 H 11.149512 10.261404 12.389635 11.593489 12.598817 41 H 11.224029 9.516271 12.161629 10.597845 11.881633 42 H 9.152953 8.578572 10.278507 9.768771 10.564593 43 H 2.917314 4.325189 4.254350 5.325433 5.300757 44 H 9.584310 8.219609 10.304753 9.043060 10.060160 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381649 3.252017 0.000000 34 H 10.014256 2.606447 1.778893 0.000000 35 H 8.269181 3.059450 4.266033 4.749277 0.000000 36 H 9.998181 2.496876 4.716632 4.527124 1.776036 37 H 9.046012 2.473907 4.854754 4.877652 1.774137 38 H 8.739865 4.034339 2.600869 3.460905 3.492482 39 H 10.554828 4.319099 4.530184 4.581186 3.546100 40 H 13.957620 4.494127 6.149624 4.650798 6.438536 41 H 13.028019 5.806060 6.602122 6.116136 5.556532 42 H 11.839137 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667332 5.397663 5.926733 44 H 11.043189 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844875 5.869329 7.053051 6.735456 46 H 4.596604 5.573738 4.579929 6.083579 3.784434 47 H 2.676157 8.956406 7.686175 9.113833 8.220995 48 H 2.676175 8.048880 6.773262 8.408188 6.060860 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412314 0.000000 40 H 4.931731 6.133107 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357814 4.701334 43 H 6.815380 5.592315 6.667694 8.347306 9.354732 44 H 7.266266 8.338895 3.663048 4.661383 7.154446 45 H 8.031104 6.780928 7.434414 9.307911 11.178501 46 H 5.501861 4.871573 4.463166 6.051688 9.516069 47 H 9.757551 8.561734 8.811073 10.753982 13.285798 48 H 7.827113 7.163612 6.518334 8.116607 11.943075 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610416 0.000000 44 H 5.807391 4.167790 9.291551 0.000000 45 H 11.655227 9.150285 2.249895 10.011697 0.000000 46 H 8.507533 8.072161 4.798738 7.528698 4.298429 47 H 13.207478 11.062050 4.700784 11.199801 2.451540 48 H 10.549791 10.209398 6.348171 9.062043 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360505897 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3179 2900. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2541 2091. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003157 -0.000002075 2 9 0.000000321 -0.000002329 -0.000000739 3 9 -0.000000144 0.000001410 -0.000000200 4 8 -0.000000220 0.000001466 0.000000609 5 7 -0.000000010 -0.000001029 0.000002950 6 7 0.000000070 -0.000000238 -0.000001380 7 7 -0.000000167 0.000000388 0.000003725 8 7 -0.000000056 -0.000001142 0.000005275 9 7 -0.000000282 0.000002455 -0.000000037 10 6 0.000000021 0.000000063 0.000000051 11 6 0.000000110 -0.000000380 -0.000001657 12 6 0.000000122 -0.000001386 0.000001313 13 6 -0.000000024 0.000000416 0.000000050 14 6 -0.000000020 0.000001106 -0.000002844 15 6 0.000000188 -0.000001050 -0.000001699 16 6 0.000000105 -0.000000785 -0.000000420 17 6 -0.000000284 0.000001985 0.000000304 18 6 0.000000227 -0.000001189 -0.000001484 19 6 0.000000047 -0.000000489 -0.000000517 20 6 -0.000000288 0.000002341 0.000000288 21 6 0.000000035 -0.000001829 0.000003875 22 6 0.000000400 -0.000002813 -0.000001867 23 6 -0.000000135 0.000001084 -0.000000118 24 6 0.000000091 -0.000000438 -0.000001185 25 6 -0.000000241 0.000000233 0.000005161 26 6 0.000000187 -0.000001357 -0.000001299 27 6 -0.000000122 0.000001226 -0.000000704 28 6 0.000000139 -0.000000607 -0.000001009 29 6 -0.000000239 0.000001988 -0.000000470 30 6 -0.000000110 0.000001056 -0.000000560 31 6 -0.000000214 0.000001826 -0.000000284 32 1 0.000000243 -0.000001355 -0.000002133 33 1 0.000000133 -0.000001494 0.000001439 34 1 0.000000266 -0.000002512 0.000000894 35 1 -0.000000154 0.000002071 -0.000002452 36 1 -0.000000079 0.000001573 -0.000002912 37 1 0.000000075 0.000000723 -0.000004107 38 1 -0.000000255 0.000001548 0.000001814 39 1 -0.000000381 0.000002944 0.000000655 40 1 0.000000216 -0.000001462 -0.000000812 41 1 -0.000000451 0.000003565 0.000000546 42 1 0.000000247 -0.000003048 0.000003442 43 1 0.000000546 -0.000003808 -0.000002016 44 1 -0.000000380 0.000001180 0.000006093 45 1 0.000000380 -0.000002637 -0.000001623 46 1 -0.000000206 0.000001932 -0.000000653 47 1 0.000000203 -0.000001318 -0.000001105 48 1 -0.000000391 0.000003272 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000038 RMS 0.000000009 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 16 17 18 19 20 21 22 23 24 25 26 27 28 95 DE= 2.73D-12 DEPred=-8.03D-12 R=-3.40D-01 Trust test=-3.40D-01 RLast= 3.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00031 0.00209 0.00319 0.00355 0.00442 Eigenvalues --- 0.00542 0.00994 0.01236 0.01436 0.01510 Eigenvalues --- 0.01799 0.01841 0.01917 0.02063 0.02067 Eigenvalues --- 0.02128 0.02132 0.02162 0.02165 0.02178 Eigenvalues --- 0.02189 0.02194 0.02205 0.02214 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02456 Eigenvalues --- 0.02507 0.02756 0.02978 0.03868 0.04317 Eigenvalues --- 0.04791 0.04964 0.05251 0.05580 0.05602 Eigenvalues --- 0.05687 0.05910 0.06249 0.06415 0.06881 Eigenvalues --- 0.07658 0.08072 0.08855 0.09354 0.12365 Eigenvalues --- 0.13668 0.14688 0.15418 0.15967 0.15999 Eigenvalues --- 0.16006 0.16010 0.16020 0.16033 0.16047 Eigenvalues --- 0.16088 0.16120 0.16351 0.16631 0.17481 Eigenvalues --- 0.18291 0.18682 0.20052 0.20874 0.22075 Eigenvalues --- 0.22515 0.22863 0.23062 0.23613 0.24011 Eigenvalues --- 0.24263 0.24380 0.24786 0.24971 0.25013 Eigenvalues --- 0.25272 0.25791 0.25867 0.26419 0.27111 Eigenvalues --- 0.28329 0.29323 0.29763 0.30840 0.31845 Eigenvalues --- 0.32545 0.33386 0.33500 0.34356 0.34449 Eigenvalues --- 0.34531 0.34546 0.34766 0.34872 0.35237 Eigenvalues --- 0.35409 0.35456 0.35486 0.35503 0.35541 Eigenvalues --- 0.35608 0.35693 0.35930 0.36088 0.36268 Eigenvalues --- 0.38365 0.41294 0.41821 0.41975 0.42607 Eigenvalues --- 0.42890 0.43560 0.43950 0.45699 0.46032 Eigenvalues --- 0.46856 0.46905 0.47290 0.47587 0.47880 Eigenvalues --- 0.48089 0.48515 0.49670 0.52151 0.52525 Eigenvalues --- 0.53447 0.55496 0.55836 0.58328 0.61514 Eigenvalues --- 0.62079 0.65780 1.26738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.62371174D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.00106 -0.00106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 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2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 0.00000 -0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 -0.00000 0.00000 0.00000 0.00707 D2 3.12089 0.00000 -0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 -0.00000 -0.00000 -0.00000 -0.00000 3.14008 D5 -2.80442 0.00000 -0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 -0.00000 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0.00000 0.00592 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00000 0.00000 0.00000 1.24704 D32 -2.98836 0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 -0.00000 0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 0.00000 0.00000 -0.82308 D35 1.22470 -0.00000 0.00000 0.00000 0.00000 1.22470 D36 1.17225 0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93995 0.00000 0.00000 0.00000 0.00000 -2.93995 D38 -0.89217 0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 0.00000 -0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 -0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 -0.00000 0.00000 0.00000 -3.07491 D43 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0.00000 0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D88 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11643 -0.00000 0.00000 -0.00000 -0.00000 -3.11643 D90 0.02553 -0.00000 0.00000 -0.00000 -0.00000 0.02553 D91 0.02441 -0.00000 0.00000 -0.00000 -0.00000 0.02441 D92 -3.11682 0.00000 0.00000 -0.00000 -0.00000 -3.11682 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.987672D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715035 2.562900 2 9 0 -3.569145 -1.141903 1.732308 3 9 0 -7.010467 -1.112027 -1.437631 4 8 0 -0.873478 0.289542 -1.258816 5 7 0 -2.130168 2.040752 0.730055 6 7 0 1.550134 -1.017924 0.230141 7 7 0 -1.822779 2.742871 -0.383014 8 7 0 -3.484081 3.761735 0.750056 9 7 0 8.660252 0.931222 -1.670432 10 6 0 -1.561192 -0.210090 -0.138942 11 6 0 -0.886809 -1.562549 0.256356 12 6 0 -1.437747 0.801622 1.025190 13 6 0 -3.038173 -0.457743 -0.476160 14 6 0 -0.805405 -2.514183 -0.940395 15 6 0 0.478308 -1.383653 0.866430 16 6 0 -3.968969 -0.907082 0.462162 17 6 0 -3.519360 -0.243072 -1.770074 18 6 0 2.652042 -0.968851 1.055477 19 6 0 -5.304213 -1.134361 0.171253 20 6 0 -4.851053 -0.457109 -2.113410 21 6 0 -3.121550 2.659956 1.389458 22 6 0 2.404127 -1.316492 2.361224 23 6 0 -5.722502 -0.899726 -1.130323 24 6 0 3.948668 -0.565585 0.491674 25 6 0 -2.665006 3.762550 -0.327528 26 6 0 5.114074 -0.524546 1.273162 27 6 0 4.033043 -0.210005 -0.863113 28 6 0 6.325895 -0.140869 0.723263 29 6 0 5.239921 0.175309 -1.424892 30 6 0 6.396342 0.212338 -0.632993 31 6 0 7.644090 0.608538 -1.204830 32 1 0 -1.527238 -2.012063 1.021182 33 1 0 -0.379694 1.026514 1.181840 34 1 0 -1.858873 0.401611 1.947337 35 1 0 -0.152151 -2.101155 -1.710380 36 1 0 -1.796911 -2.678388 -1.369985 37 1 0 -0.404149 -3.480196 -0.623042 38 1 0 -1.071874 1.244853 -1.315705 39 1 0 -2.815575 0.094696 -2.522315 40 1 0 -5.989141 -1.481728 0.935486 41 1 0 -5.210966 -0.286973 -3.121829 42 1 0 -3.534985 2.283529 2.314795 43 1 0 3.087242 -1.361429 3.197299 44 1 0 -2.679245 4.528700 -1.090700 45 1 0 5.081657 -0.795606 2.323126 46 1 0 3.134214 -0.240191 -1.468374 47 1 0 7.219902 -0.113369 1.336967 48 1 0 5.293176 0.448383 -2.473478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076293 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336562 8.722053 3.130553 4.811449 7 N 5.931086 4.755613 6.548630 2.772549 1.351436 8 N 7.156870 5.001772 6.401166 4.786119 2.189808 9 N 9.352730 12.862140 15.805078 9.564162 11.109750 10 C 3.861728 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672945 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979988 4.401000 5.659783 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959642 3.843439 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140694 5.872958 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641259 11.141071 5.200822 6.618313 25 C 7.073218 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717238 12.437766 6.551674 7.704204 27 C 4.977128 8.086898 11.095171 4.947735 6.751982 28 C 6.077594 9.996602 13.545153 7.479630 8.732956 29 C 6.294650 9.450006 12.317849 6.116721 7.902018 30 C 6.767109 10.331484 13.496071 7.297116 8.826232 31 C 8.191692 11.722946 14.757052 8.523710 10.066336 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271516 3.895851 7.443262 2.596874 2.072908 34 H 3.416531 2.313807 6.347286 3.356036 2.059651 35 H 4.384796 4.944504 6.934643 2.537648 5.198430 36 H 4.784304 3.889193 5.444193 3.110256 5.176052 37 H 3.821169 4.586119 7.065070 3.851675 5.940613 38 H 5.208539 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454047 42 H 5.867133 3.474772 6.139175 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186273 6.699514 44 H 8.006398 6.396642 7.120227 4.610804 3.131536 45 H 4.433270 8.677866 12.667394 7.033597 7.911588 46 H 4.909592 7.482813 10.182122 4.047979 6.144063 47 H 6.775665 10.845170 14.532691 8.509009 9.614176 48 H 7.118506 9.937725 12.445380 6.287150 8.240406 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613483 10.716037 12.702573 0.000000 10 C 3.235610 2.974555 4.501468 10.398364 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587518 2.428937 3.609078 10.452404 1.547258 13 C 4.676027 3.424878 4.416609 11.840974 1.535096 14 C 3.026137 5.383525 7.029942 10.099625 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525089 4.317708 4.702749 12.939263 2.577695 17 C 5.504637 3.703806 4.731890 12.236496 2.548745 18 C 1.377602 5.989170 7.753949 6.865817 4.444513 19 C 6.855589 5.240279 5.255440 14.236036 3.867906 20 C 6.839733 4.733348 5.278892 13.589667 3.844831 21 C 6.057677 2.198940 1.324455 12.294807 3.606645 22 C 2.315159 6.471167 7.940733 7.774675 4.816504 23 C 7.399734 5.388397 5.502325 14.508883 4.333005 24 C 2.454786 6.709737 8.604546 5.395753 5.557213 25 C 6.397761 1.323696 1.353540 11.750799 4.127450 26 C 3.746062 7.844671 9.621544 4.833155 6.830234 27 C 2.830685 6.575760 8.653564 4.833759 5.640912 28 C 4.880603 8.714396 10.557777 3.511179 7.934377 29 C 4.216333 7.586805 9.679930 3.511461 6.932340 30 C 5.073882 8.603490 10.589325 2.591980 7.984040 31 C 6.468448 9.739218 11.730320 1.163398 9.302875 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968113 2.734437 4.159938 9.479723 2.160925 34 H 4.072489 3.303534 3.919849 11.136459 2.194391 35 H 2.799426 5.293155 7.178369 9.319621 2.833892 36 H 4.064511 5.510429 6.986866 11.066698 2.768307 37 H 3.257288 6.387228 7.988551 10.135137 3.502384 38 H 3.792720 1.917767 4.052259 9.743637 1.934182 39 H 5.279522 3.546136 4.960089 11.537767 2.710504 40 H 7.586389 6.078179 5.814088 15.073747 4.730559 41 H 7.581719 5.306682 5.862224 14.000044 4.714273 42 H 6.411226 3.228129 2.153158 12.900952 4.016817 43 H 3.359273 7.332954 8.684358 7.746579 5.836439 44 H 7.099106 2.103221 2.150437 11.910589 4.961050 45 H 4.111163 8.216766 9.829332 5.633541 7.108590 46 H 2.449313 5.886293 8.046034 5.652444 4.880076 47 H 5.847183 9.637765 11.398953 3.494314 8.904790 48 H 4.844582 7.763474 9.920167 3.495027 7.270901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582774 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689287 8.338089 6.625610 4.732210 27 C 5.223747 5.875255 7.086128 5.359644 4.123701 28 C 7.366293 7.826467 9.445888 7.697779 5.979906 29 C 6.586620 7.140477 8.356297 6.634310 5.509399 30 C 7.548872 8.029308 9.459582 7.706723 6.310197 31 C 8.923280 9.353610 10.760049 9.011951 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465562 7.199421 5.796727 3.498567 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836549 8.595452 6.947055 4.864009 46 H 4.570772 5.310939 6.255413 4.579345 3.716538 47 H 8.305817 8.711446 10.422770 8.680773 6.876344 48 H 7.048976 7.594128 8.615203 6.951246 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827455 4.543664 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912167 4.342334 7.250507 5.585153 5.076780 26 C 9.127196 9.158422 2.511253 10.494130 10.525073 27 C 8.140913 7.606738 2.482740 9.439740 8.975047 28 C 10.326639 10.156586 3.780623 11.685510 11.535636 29 C 9.462356 8.776059 3.762771 10.744379 10.134188 30 C 10.482945 9.991072 4.273865 11.805228 11.364141 31 C 11.829585 11.210146 5.702428 13.137345 12.573373 32 H 2.737797 3.858625 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102335 4.405328 5.371418 43 H 7.581392 8.341026 2.220567 8.923285 9.593641 44 H 5.798490 4.892560 7.953097 6.368143 5.533622 45 H 9.240640 9.541335 2.745902 10.611861 10.883757 46 H 7.391003 6.660412 2.670817 8.642625 8.014214 47 H 11.251048 11.180442 4.655795 12.619618 12.559109 48 H 9.810331 8.867564 4.630082 11.036500 10.190925 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822922 2.538639 9.811934 0.000000 25 C 2.090977 7.663039 5.632901 7.946354 0.000000 26 C 8.830632 3.025701 11.106253 1.403773 9.025269 27 C 8.031123 3.778099 9.783546 1.403212 7.805889 28 C 9.876368 4.409679 12.213743 2.425948 9.857847 29 C 9.165600 4.960028 11.018947 2.426825 8.749879 30 C 10.033514 5.219238 12.179918 2.803774 9.736804 31 C 11.262222 6.624175 13.451624 4.232355 10.816419 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198283 3.824955 6.132055 4.663242 3.871271 34 H 2.646829 4.614796 5.108141 6.064813 4.137726 35 H 6.410500 4.871162 5.727889 4.901401 6.527615 36 H 6.153626 5.781470 4.316403 6.398546 6.582248 37 H 7.009699 4.633991 5.933046 5.355798 7.593166 38 H 3.677172 5.671232 5.124639 5.634727 3.139007 39 H 4.687872 7.285993 3.372942 7.434721 4.277022 40 H 5.057936 8.515103 2.162728 9.989812 6.336208 41 H 5.779426 9.439991 2.145514 9.850580 5.539735 42 H 1.081145 6.945168 5.175634 8.212569 3.150593 43 H 7.615045 1.080595 9.826142 2.948869 8.471595 44 H 3.136721 8.480726 6.223407 8.507930 1.081489 45 H 8.950153 2.727992 11.343148 2.165823 9.370888 46 H 7.464090 4.044413 8.887670 2.147325 7.138237 47 H 10.706993 5.068362 13.198927 3.408810 10.747311 48 H 9.519503 5.902180 11.178847 3.409979 8.883776 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709256 5.018272 6.821876 6.252973 7.061952 34 H 7.066418 6.556476 8.293555 7.862316 8.651156 35 H 6.254625 4.670134 7.192386 5.859883 7.028213 36 H 7.706294 6.351236 8.763598 7.593655 8.719453 37 H 6.540813 5.517287 7.632636 6.772090 7.738320 38 H 6.935341 5.327441 7.797731 6.402703 7.570102 39 H 8.812969 7.053323 9.703388 8.130304 9.404403 40 H 11.149511 10.261404 12.389635 11.593489 12.598817 41 H 11.224029 9.516271 12.161630 10.597846 11.881634 42 H 9.152950 8.578570 10.278504 9.768768 10.564590 43 H 2.917314 4.325189 4.254350 5.325433 5.300757 44 H 9.584307 8.219606 10.304751 9.043057 10.060157 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381646 3.252018 0.000000 34 H 10.014253 2.606447 1.778893 0.000000 35 H 8.269183 3.059450 4.266032 4.749277 0.000000 36 H 9.998182 2.496876 4.716632 4.527124 1.776036 37 H 9.046014 2.473907 4.854754 4.877652 1.774137 38 H 8.739864 4.034339 2.600868 3.460905 3.492482 39 H 10.554828 4.319098 4.530184 4.581186 3.546100 40 H 13.957620 4.494127 6.149624 4.650798 6.438537 41 H 13.028019 5.806059 6.602122 6.116136 5.556533 42 H 11.839133 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667332 5.397662 5.926733 44 H 11.043185 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844875 5.869327 7.053049 6.735456 46 H 4.596604 5.573738 4.579926 6.083577 3.784435 47 H 2.676157 8.956406 7.686172 9.113830 8.220996 48 H 2.676175 8.048881 6.773259 8.408186 6.060861 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357814 4.701333 43 H 6.815380 5.592315 6.667694 8.347306 9.354731 44 H 7.266266 8.338895 3.663048 4.661384 7.154445 45 H 8.031104 6.780929 7.434414 9.307911 11.178500 46 H 5.501862 4.871575 4.463165 6.051688 9.516069 47 H 9.757552 8.561735 8.811072 10.753983 13.285797 48 H 7.827114 7.163613 6.518333 8.116608 11.943075 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610415 0.000000 44 H 5.807392 4.167790 9.291551 0.000000 45 H 11.655228 9.150282 2.249895 10.011695 0.000000 46 H 8.507534 8.072159 4.798738 7.528696 4.298429 47 H 13.207478 11.062046 4.700783 11.199798 2.451540 48 H 10.549792 10.209395 6.348171 9.062039 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361005536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 1 cycles NFock= 1 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000003121 -0.000002108 2 9 0.000000297 -0.000002335 -0.000000773 3 9 -0.000000197 0.000001383 -0.000000230 4 8 -0.000000207 0.000001521 0.000000619 5 7 0.000000042 -0.000000991 0.000002882 6 7 0.000000086 -0.000000242 -0.000001394 7 7 -0.000000235 0.000000310 0.000003942 8 7 -0.000000173 -0.000001028 0.000005239 9 7 -0.000000308 0.000002393 -0.000000051 10 6 -0.000000075 0.000000085 0.000000108 11 6 0.000000104 -0.000000383 -0.000001680 12 6 0.000000078 -0.000001284 0.000001333 13 6 -0.000000104 0.000000394 0.000000010 14 6 -0.000000024 0.000001091 -0.000002860 15 6 0.000000174 -0.000001071 -0.000001645 16 6 0.000000158 -0.000000756 -0.000000485 17 6 -0.000000190 0.000001995 0.000000442 18 6 0.000000204 -0.000001209 -0.000001427 19 6 0.000000120 -0.000000515 -0.000000459 20 6 -0.000000285 0.000002358 0.000000246 21 6 0.000000201 -0.000002046 0.000003830 22 6 0.000000414 -0.000002805 -0.000001868 23 6 -0.000000129 0.000001083 -0.000000099 24 6 0.000000088 -0.000000432 -0.000001168 25 6 -0.000000177 0.000000248 0.000005078 26 6 0.000000237 -0.000001335 -0.000001285 27 6 -0.000000129 0.000001242 -0.000000748 28 6 0.000000122 -0.000000619 -0.000001012 29 6 -0.000000221 0.000001983 -0.000000465 30 6 -0.000000126 0.000001047 -0.000000550 31 6 -0.000000169 0.000001873 -0.000000283 32 1 0.000000260 -0.000001354 -0.000002139 33 1 0.000000111 -0.000001503 0.000001440 34 1 0.000000287 -0.000002509 0.000000868 35 1 -0.000000155 0.000002074 -0.000002448 36 1 -0.000000070 0.000001575 -0.000002910 37 1 0.000000077 0.000000717 -0.000004109 38 1 -0.000000243 0.000001522 0.000001794 39 1 -0.000000395 0.000002951 0.000000651 40 1 0.000000204 -0.000001475 -0.000000819 41 1 -0.000000463 0.000003569 0.000000528 42 1 0.000000214 -0.000003042 0.000003467 43 1 0.000000539 -0.000003808 -0.000002032 44 1 -0.000000395 0.000001207 0.000006087 45 1 0.000000376 -0.000002641 -0.000001625 46 1 -0.000000215 0.000001941 -0.000000651 47 1 0.000000202 -0.000001330 -0.000001112 48 1 -0.000000392 0.000003273 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 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 16 17 18 19 20 21 22 23 24 25 26 27 28 96 Trust test= 0.00D+00 RLast= 2.78D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00031 0.00217 0.00319 0.00334 0.00470 Eigenvalues --- 0.00536 0.00986 0.01210 0.01454 0.01513 Eigenvalues --- 0.01795 0.01839 0.01939 0.02065 0.02074 Eigenvalues --- 0.02127 0.02134 0.02165 0.02170 0.02177 Eigenvalues --- 0.02189 0.02191 0.02205 0.02215 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02280 0.02459 Eigenvalues --- 0.02507 0.02765 0.02987 0.03882 0.04326 Eigenvalues --- 0.04784 0.04967 0.05267 0.05582 0.05603 Eigenvalues --- 0.05689 0.05899 0.06233 0.06422 0.06890 Eigenvalues --- 0.07674 0.07982 0.08831 0.09344 0.12404 Eigenvalues --- 0.13540 0.14607 0.15380 0.15953 0.15997 Eigenvalues --- 0.16006 0.16009 0.16016 0.16033 0.16051 Eigenvalues --- 0.16077 0.16124 0.16319 0.16631 0.17454 Eigenvalues --- 0.18468 0.18639 0.19720 0.20716 0.22064 Eigenvalues --- 0.22492 0.22834 0.23136 0.23727 0.23996 Eigenvalues --- 0.24244 0.24406 0.24809 0.24973 0.25014 Eigenvalues --- 0.25274 0.25801 0.25870 0.26469 0.27078 Eigenvalues --- 0.28333 0.29395 0.29957 0.31192 0.31897 Eigenvalues --- 0.32525 0.33326 0.33557 0.34374 0.34451 Eigenvalues --- 0.34546 0.34549 0.34762 0.34868 0.35240 Eigenvalues --- 0.35410 0.35455 0.35484 0.35504 0.35547 Eigenvalues --- 0.35608 0.35703 0.35929 0.36099 0.36271 Eigenvalues --- 0.38454 0.41307 0.41727 0.41975 0.42501 Eigenvalues --- 0.42939 0.43469 0.43853 0.45700 0.46246 Eigenvalues --- 0.46872 0.46954 0.47279 0.47585 0.47870 Eigenvalues --- 0.48097 0.48545 0.49821 0.52217 0.52479 Eigenvalues --- 0.53469 0.55495 0.55872 0.58439 0.61588 Eigenvalues --- 0.62058 0.65840 1.26639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.30484103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12858335D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05660 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A77 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0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.748028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751416 -1.714943 2.562922 2 9 0 -3.569162 -1.141943 1.732285 3 9 0 -7.010438 -1.112077 -1.437704 4 8 0 -0.873474 0.289592 -1.258778 5 7 0 -2.130222 2.040757 0.730098 6 7 0 1.550145 -1.017903 0.230143 7 7 0 -1.822817 2.742901 -0.382950 8 7 0 -3.484168 3.761714 0.750096 9 7 0 8.660292 0.931075 -1.670492 10 6 0 -1.561198 -0.210064 -0.138921 11 6 0 -0.886799 -1.562518 0.256370 12 6 0 -1.437786 0.801635 1.025228 13 6 0 -3.038171 -0.457736 -0.476164 14 6 0 -0.805383 -2.514144 -0.940386 15 6 0 0.478317 -1.383609 0.866443 16 6 0 -3.968971 -0.907107 0.462137 17 6 0 -3.519343 -0.243050 -1.770081 18 6 0 2.652052 -0.968812 1.055478 19 6 0 -5.304206 -1.134407 0.171205 20 6 0 -4.851027 -0.457105 -2.113440 21 6 0 -3.121632 2.659931 1.389487 22 6 0 2.404135 -1.316411 2.361237 23 6 0 -5.722481 -0.899757 -1.130374 24 6 0 3.948684 -0.565577 0.491664 25 6 0 -2.665066 3.762563 -0.327467 26 6 0 5.114087 -0.524520 1.273155 27 6 0 4.033067 -0.210053 -0.863137 28 6 0 6.325915 -0.140880 0.723244 29 6 0 5.239951 0.175223 -1.424928 30 6 0 6.396370 0.212270 -0.633027 31 6 0 7.644125 0.608427 -1.204877 32 1 0 -1.527223 -2.012042 1.021193 33 1 0 -0.379739 1.026542 1.181897 34 1 0 -1.858920 0.401603 1.947362 35 1 0 -0.152132 -2.101106 -1.710368 36 1 0 -1.796887 -2.678356 -1.369979 37 1 0 -0.404120 -3.480155 -0.623038 38 1 0 -1.071878 1.244903 -1.315654 39 1 0 -2.815552 0.094744 -2.522305 40 1 0 -5.989140 -1.481801 0.935422 41 1 0 -5.210929 -0.286958 -3.121861 42 1 0 -3.535084 2.283479 2.314806 43 1 0 3.087250 -1.361328 3.197312 44 1 0 -2.679299 4.528725 -1.090627 45 1 0 5.081663 -0.795536 2.323129 46 1 0 3.134240 -0.240254 -1.468401 47 1 0 7.219921 -0.113366 1.336949 48 1 0 5.293213 0.448252 -2.473526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436854 0.000000 3 F 8.752990 4.678900 0.000000 4 O 4.611272 4.273463 6.297540 0.000000 5 N 5.076255 3.633800 6.201309 2.932852 0.000000 6 N 2.562360 5.336583 8.722051 3.130553 4.811492 7 N 5.931038 4.755623 6.548646 2.772553 1.351436 8 N 7.156834 5.001777 6.401163 4.786118 2.189809 9 N 9.352729 12.862187 15.805077 9.564189 11.109880 10 C 3.861710 2.898574 5.674035 1.405952 2.478947 11 C 2.833225 3.090352 6.369595 2.392941 3.841108 12 C 3.672911 2.969880 6.386139 2.407762 1.449825 13 C 5.017727 2.372201 4.139037 2.420102 2.919230 14 C 3.916059 4.082228 6.380895 2.822579 5.029199 15 C 1.749974 4.146103 7.839915 3.023823 4.306895 16 C 5.229526 1.352136 3.591926 3.738414 3.484638 17 C 6.259454 3.616222 3.612952 2.746955 3.660099 18 C 2.538015 6.260315 9.979990 4.400989 5.659817 19 C 6.536658 2.333968 2.345274 4.868677 4.524180 20 C 7.405261 4.111178 2.355560 4.136294 4.661309 21 C 5.959612 3.843441 6.110962 4.205476 1.342037 22 C 1.712012 6.008851 10.154205 5.140669 5.872953 23 C 7.497753 3.590300 1.341031 4.994388 5.001230 24 C 3.979156 7.641292 11.141071 5.200824 6.618378 25 C 7.073172 5.395753 6.623971 4.017295 2.090244 26 C 4.702501 8.717271 12.437769 6.551668 7.704257 27 C 4.977129 8.086935 11.095169 4.947759 6.752086 28 C 6.077592 9.996641 13.545155 7.479634 8.733031 29 C 6.294651 9.450047 12.317846 6.116752 7.902139 30 C 6.767108 10.331526 13.496070 7.297135 8.826339 31 C 8.191691 11.722991 14.757051 8.523735 10.066457 32 H 2.767199 2.330717 6.076328 3.305023 4.107739 33 H 3.271464 3.895853 7.443263 2.596876 2.072907 34 H 3.416510 2.313810 6.347285 3.356037 2.059650 35 H 4.384807 4.944487 6.934615 2.537658 5.198437 36 H 4.784321 3.889160 5.444165 3.110269 5.176047 37 H 3.821201 4.586096 7.065049 3.851682 5.940612 38 H 5.208497 4.606885 6.390363 0.977352 2.436920 39 H 6.469757 4.494314 4.497760 2.325109 3.851593 40 H 6.938170 2.570368 2.609879 5.841437 5.228941 41 H 8.360948 5.195107 2.599123 4.755734 5.454045 42 H 5.867114 3.474767 6.139154 4.881625 2.131632 43 H 2.446143 6.819256 11.113451 6.186244 6.699503 44 H 8.006348 6.396653 7.120244 4.610805 3.131535 45 H 4.433266 8.677894 12.667397 7.033578 7.911611 46 H 4.909595 7.482849 10.182117 4.048018 6.144181 47 H 6.775663 10.845209 14.532695 8.509008 9.614244 48 H 7.118507 9.937769 12.445376 6.287195 8.240550 6 7 8 9 10 6 N 0.000000 7 N 5.088851 0.000000 8 N 6.961278 2.254298 0.000000 9 N 7.613483 10.716159 12.702743 0.000000 10 C 3.235625 2.974558 4.501465 10.398403 0.000000 11 C 2.497196 4.452134 5.944539 10.053744 1.562115 12 C 3.587563 2.428936 3.609078 10.452505 1.547258 13 C 4.676035 3.424887 4.416603 11.840999 1.535097 14 C 3.026118 5.383533 7.029937 10.099585 2.553897 15 C 1.299012 4.887155 6.495319 8.873473 2.558825 16 C 5.525101 4.317720 4.702749 12.939294 2.577695 17 C 5.504635 3.703814 4.731877 12.236503 2.548745 18 C 1.377602 5.989186 7.753988 6.865816 4.444521 19 C 6.855595 5.240293 5.255441 14.236056 3.867906 20 C 6.839728 4.733359 5.278880 13.589665 3.844832 21 C 6.057726 2.198940 1.324454 12.294965 3.606640 22 C 2.315159 6.471144 7.940733 7.774673 4.816499 23 C 7.399734 5.388411 5.502320 14.508889 4.333005 24 C 2.454787 6.709784 8.604622 5.395752 5.557232 25 C 6.397796 1.323696 1.353540 11.750948 4.127449 26 C 3.746062 7.844703 9.621610 4.833155 6.830247 27 C 2.830686 6.575857 8.653685 4.833758 5.640947 28 C 4.880604 8.714453 10.557873 3.511180 7.934398 29 C 4.216335 7.586922 9.680077 3.511460 6.932380 30 C 5.073883 8.603585 10.589458 2.591979 7.984072 31 C 6.468448 9.739329 11.730474 1.163398 9.302911 32 H 3.329304 4.966737 6.102408 10.940410 2.143396 33 H 2.968172 2.734431 4.159940 9.479842 2.160926 34 H 4.072538 3.303533 3.919849 11.136563 2.194391 35 H 2.799403 5.293168 7.178370 9.319578 2.833894 36 H 4.064495 5.510437 6.986854 11.066657 2.768306 37 H 3.257262 6.387235 7.988546 10.135072 3.502384 38 H 3.792728 1.917771 4.052259 9.743692 1.934183 39 H 5.279514 3.546138 4.960073 11.537766 2.710503 40 H 7.586398 6.078195 5.814093 15.073773 4.730560 41 H 7.581711 5.306692 5.862209 14.000031 4.714274 42 H 6.411280 3.228129 2.153158 12.901117 4.016810 43 H 3.359273 7.332921 8.684351 7.746575 5.836431 44 H 7.099135 2.103220 2.150437 11.910737 4.961050 45 H 4.111162 8.216766 9.829365 5.633542 7.108591 46 H 2.449316 5.886411 8.046166 5.652442 4.880120 47 H 5.847184 9.637812 11.399041 3.494314 8.904807 48 H 4.844584 7.763621 9.920342 3.495025 7.270950 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526965 2.530103 0.000000 14 C 1.531159 3.906144 3.070775 0.000000 15 C 1.505901 2.910662 3.876277 2.488097 0.000000 16 C 3.157798 3.105442 1.395970 3.815485 4.490979 17 C 3.574604 3.638406 1.397082 3.634810 4.922745 18 C 3.676211 4.456700 5.914877 4.280817 2.221017 19 C 4.438921 4.407586 2.451915 4.835155 5.829497 20 C 4.749005 4.804776 2.442769 4.687718 6.175761 21 C 4.909940 2.534026 3.634208 6.128978 5.439065 22 C 3.914240 4.586000 6.197326 4.757761 2.438790 23 C 5.074065 5.089201 2.798016 5.178822 6.532327 24 C 4.942788 5.582833 7.054393 5.333745 3.585119 25 C 5.644430 3.478950 4.239368 6.575039 6.147305 26 C 6.174296 6.689335 8.338098 6.625594 4.732210 27 C 5.223747 5.875344 7.086148 5.359608 4.123703 28 C 7.366293 7.826531 9.445903 7.697757 5.979906 29 C 6.586621 7.140576 8.356320 6.634271 5.509401 30 C 7.548871 8.029394 9.459603 7.706690 6.310198 31 C 8.923279 9.353705 10.760073 9.011914 7.720581 32 H 1.094152 2.815101 2.634561 2.149640 2.107384 33 H 2.795879 1.092974 3.466916 4.149906 2.577712 34 H 2.768076 1.089821 2.828882 4.236817 3.133376 35 H 2.167458 4.190739 3.543042 1.090968 2.748131 36 H 2.172180 4.239847 2.696450 1.092975 3.443037 37 H 2.164178 4.703081 4.011834 1.093114 2.718962 38 H 3.222907 2.410416 2.733135 3.787120 3.751496 39 H 3.766648 3.870778 2.131076 3.653702 4.951637 40 H 5.147962 5.092835 3.427755 5.608540 6.468570 41 H 5.633614 5.711391 3.427792 5.397038 7.033970 42 H 5.103163 2.873593 3.943438 6.408178 5.626072 43 H 4.947997 5.465556 7.199422 5.796734 3.498568 44 H 6.490817 4.461995 5.036978 7.289454 6.982575 45 H 6.362569 6.836572 8.595455 6.947047 4.864006 46 H 4.570774 5.311039 6.255437 4.579302 3.716542 47 H 8.305817 8.711503 10.422783 8.680754 6.876344 48 H 7.048977 7.594242 8.615232 6.951200 6.139571 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647843 6.826173 0.000000 19 C 1.385338 2.783675 8.006961 0.000000 20 C 2.759370 1.391796 8.160888 2.425637 0.000000 21 C 3.781762 4.309100 6.827501 4.543659 4.997721 22 C 6.662626 7.301197 1.373788 8.015478 8.567293 23 C 2.368743 2.386275 8.655376 1.387127 1.386287 24 C 7.925073 7.809670 1.470285 9.275896 9.177867 25 C 4.912175 4.342333 7.250530 5.585164 5.076783 26 C 9.127216 9.158418 2.511253 10.494146 10.525069 27 C 8.140936 7.606742 2.482741 9.439754 8.975044 28 C 10.326662 10.156585 3.780624 11.685528 11.535632 29 C 9.462384 8.776065 3.762772 10.744395 10.134186 30 C 10.482972 9.991075 4.273865 11.805246 11.364138 31 C 11.829614 11.210151 5.702427 13.137365 12.573371 32 H 2.737802 3.858638 4.307650 3.969676 4.826120 33 H 4.140005 4.492566 3.631691 5.471890 5.749163 34 H 2.893256 4.122131 4.798163 4.169419 5.116659 35 H 4.551228 3.846303 4.098225 5.569444 4.994479 36 H 3.348420 3.009593 5.347752 4.130413 3.848956 37 H 4.528393 4.636720 4.297028 5.490374 5.579885 38 H 4.023038 2.900102 4.938670 5.077841 4.220813 39 H 3.352756 1.084097 6.620150 3.867713 2.148224 40 H 2.152987 3.867059 8.657238 1.083441 3.411871 41 H 3.843447 2.165802 8.929813 3.401640 1.084155 42 H 3.714900 4.803114 7.102392 4.405311 5.371394 43 H 7.581408 8.341020 2.220566 8.923304 9.593641 44 H 5.798501 4.892563 7.953112 6.368157 5.533630 45 H 9.240655 9.541326 2.745900 10.611875 10.883750 46 H 7.391027 6.660420 2.670818 8.642638 8.014212 47 H 11.251072 11.180440 4.655796 12.619637 12.559105 48 H 9.810360 8.867575 4.630083 11.036517 10.190925 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077942 8.854763 0.000000 24 C 7.823002 2.538639 9.811938 0.000000 25 C 2.090976 7.663022 5.632910 7.946412 0.000000 26 C 8.830704 3.025699 11.106258 1.403773 9.025314 27 C 8.031241 3.778099 9.783549 1.403212 7.805997 28 C 9.876465 4.409677 12.213748 2.425948 9.857920 29 C 9.165739 4.960027 11.018951 2.426825 8.750012 30 C 10.033642 5.219236 12.179923 2.803773 9.736918 31 C 11.262367 6.624173 13.451629 4.232354 10.816554 32 H 4.950264 4.211317 4.844235 5.688428 6.038181 33 H 3.198286 3.824947 6.132057 4.663316 3.871267 34 H 2.646830 4.614814 5.108140 6.064879 4.137725 35 H 6.410499 4.871161 5.727864 4.901375 6.527623 36 H 6.153609 5.781475 4.316377 6.398526 6.582248 37 H 7.009692 4.634002 5.933028 5.355765 7.593168 38 H 3.677171 5.671201 5.124647 5.634738 3.139008 39 H 4.687855 7.285977 3.372942 7.434710 4.277015 40 H 5.057936 8.515126 2.162728 9.989831 6.336222 41 H 5.779410 9.439986 2.145514 9.850568 5.539736 42 H 1.081145 6.945192 5.175612 8.212659 3.150592 43 H 7.615049 1.080595 9.826153 2.948867 8.471568 44 H 3.136720 8.480700 6.223420 8.507979 1.081489 45 H 8.950195 2.727988 11.343151 2.165823 9.370898 46 H 7.464216 4.044415 8.887672 2.147325 7.138362 47 H 10.707084 5.068360 13.198934 3.408811 10.747375 48 H 9.519664 5.902181 11.178851 3.409979 8.883942 26 27 28 29 30 26 C 0.000000 27 C 2.414796 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141228 8.078477 7.520790 8.394482 33 H 5.709312 5.018385 6.821952 6.253095 7.062057 34 H 7.066476 6.556564 8.293629 7.862414 8.651247 35 H 6.254606 4.670093 7.192360 5.859838 7.028175 36 H 7.706279 6.351202 8.763577 7.593617 8.719420 37 H 6.540790 5.517231 7.632601 6.772027 7.738267 38 H 6.935341 5.327488 7.797746 6.402760 7.570142 39 H 8.812955 7.053320 9.703377 8.130304 9.404398 40 H 11.149534 10.261422 12.389659 11.593510 12.598840 41 H 11.224017 9.516260 12.161618 10.597834 11.881621 42 H 9.153036 8.578691 10.278614 9.768910 10.564726 43 H 2.917310 4.325188 4.254345 5.325431 5.300753 44 H 9.584342 8.219709 10.304815 9.043188 10.060266 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872980 2.146749 3.397664 47 H 2.146544 3.873728 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794685 0.000000 33 H 8.381760 3.252005 0.000000 34 H 10.014352 2.606434 1.778893 0.000000 35 H 8.269142 3.059450 4.266050 4.749281 0.000000 36 H 9.998145 2.496878 4.716635 4.527112 1.776036 37 H 9.045954 2.473906 4.854761 4.877648 1.774137 38 H 8.739913 4.034338 2.600866 3.460905 3.492493 39 H 10.554825 4.319111 4.530182 4.581181 3.546097 40 H 13.957645 4.494132 6.149627 4.650801 6.438510 41 H 13.028007 5.806075 6.602122 6.116134 5.556516 42 H 11.839286 4.914921 3.580444 2.546762 6.846239 43 H 6.635082 5.143178 4.667315 5.397675 5.926735 44 H 11.043318 6.969125 4.766301 5.189945 7.122171 45 H 4.580847 6.844873 5.869351 7.053087 6.735445 46 H 4.596604 5.573737 4.580055 6.083672 3.784383 47 H 2.676157 8.956405 7.686238 9.113898 8.220974 48 H 2.676175 8.048879 6.773398 8.408295 6.060810 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990056 4.822011 0.000000 39 H 3.171058 4.711913 2.412316 0.000000 40 H 4.931693 6.133080 6.056544 4.951063 0.000000 41 H 4.521455 6.288564 4.768723 2.498599 4.300559 42 H 6.420185 7.187027 4.508467 5.357792 4.701322 43 H 6.815387 5.592330 6.667657 8.347289 9.354759 44 H 7.266272 8.338899 3.663049 4.661380 7.154464 45 H 8.031096 6.780921 7.434393 9.307891 11.178522 46 H 5.501822 4.871508 4.463233 6.051691 9.516085 47 H 9.757533 8.561706 8.811080 10.753970 13.285824 48 H 7.827069 7.163539 6.518413 8.116614 11.943095 41 42 43 44 45 41 H 0.000000 42 H 6.242832 0.000000 43 H 10.485513 7.610437 0.000000 44 H 5.807398 4.167790 9.291513 0.000000 45 H 11.655214 9.150341 2.249888 10.011694 0.000000 46 H 8.507524 8.072284 4.798738 7.528818 4.298429 47 H 13.207466 11.062152 4.700779 11.199852 2.451541 48 H 10.549781 10.209555 6.348169 9.062208 4.959805 46 47 48 46 H 0.000000 47 H 4.957709 0.000000 48 H 2.479008 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741169 0.0623066 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3343877613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000004 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3333 2998. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003059 -0.000002109 2 9 0.000000303 -0.000002327 -0.000000722 3 9 -0.000000416 0.000001415 -0.000000281 4 8 -0.000000347 0.000001686 0.000000735 5 7 -0.000000007 -0.000000549 0.000003002 6 7 -0.000000169 -0.000000335 -0.000001152 7 7 -0.000000745 0.000000411 0.000003930 8 7 0.000000052 -0.000001066 0.000005102 9 7 -0.000000505 0.000002456 0.000000145 10 6 -0.000000094 -0.000000397 0.000000178 11 6 0.000000092 -0.000000056 -0.000001934 12 6 0.000000145 -0.000001595 0.000001201 13 6 0.000000136 0.000000526 0.000000122 14 6 -0.000000065 0.000001272 -0.000002598 15 6 0.000000262 -0.000001137 -0.000001896 16 6 0.000000467 -0.000000702 -0.000000392 17 6 -0.000000104 0.000001993 0.000000461 18 6 0.000000682 -0.000000957 -0.000001363 19 6 -0.000000485 -0.000000469 -0.000000945 20 6 -0.000000402 0.000002329 0.000000187 21 6 0.000000277 -0.000002407 0.000003975 22 6 0.000000240 -0.000002978 -0.000002080 23 6 0.000000337 0.000001026 0.000000320 24 6 -0.000000084 -0.000000546 -0.000001195 25 6 0.000000080 0.000000428 0.000004671 26 6 -0.000000112 -0.000001358 -0.000001568 27 6 -0.000000043 0.000001134 -0.000000360 28 6 0.000000050 -0.000000538 -0.000001383 29 6 -0.000000139 0.000001983 -0.000000419 30 6 -0.000000147 0.000001010 -0.000000274 31 6 0.000000201 0.000001906 -0.000000625 32 1 0.000000224 -0.000001507 -0.000002074 33 1 0.000000131 -0.000001475 0.000001435 34 1 0.000000233 -0.000002559 0.000001009 35 1 -0.000000171 0.000002036 -0.000002461 36 1 -0.000000141 0.000001500 -0.000002977 37 1 0.000000155 0.000000661 -0.000004167 38 1 -0.000000255 0.000001482 0.000001745 39 1 -0.000000456 0.000002938 0.000000533 40 1 0.000000314 -0.000001432 -0.000000774 41 1 -0.000000365 0.000003570 0.000000598 42 1 0.000000219 -0.000003061 0.000003554 43 1 0.000000469 -0.000003839 -0.000001924 44 1 -0.000000450 0.000001275 0.000006107 45 1 0.000000501 -0.000002625 -0.000001493 46 1 -0.000000299 0.000001947 -0.000000684 47 1 0.000000184 -0.000001318 -0.000001083 48 1 -0.000000378 0.000003306 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006107 RMS 0.000001659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000116 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 16 17 18 19 20 21 22 23 24 25 26 27 28 97 DE= 5.09D-11 DEPred=-1.75D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00033 0.00239 0.00297 0.00369 0.00461 Eigenvalues --- 0.00544 0.00987 0.01232 0.01447 0.01513 Eigenvalues --- 0.01799 0.01842 0.01930 0.02064 0.02069 Eigenvalues --- 0.02128 0.02133 0.02163 0.02167 0.02177 Eigenvalues --- 0.02189 0.02201 0.02207 0.02215 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02290 0.02458 Eigenvalues --- 0.02507 0.02791 0.03009 0.03868 0.04320 Eigenvalues --- 0.04809 0.04974 0.05251 0.05574 0.05607 Eigenvalues --- 0.05688 0.05925 0.06236 0.06431 0.06917 Eigenvalues --- 0.07662 0.08094 0.08818 0.09361 0.12379 Eigenvalues --- 0.13602 0.14474 0.15148 0.15968 0.15999 Eigenvalues --- 0.16006 0.16010 0.16017 0.16040 0.16053 Eigenvalues --- 0.16105 0.16130 0.16323 0.16581 0.17498 Eigenvalues --- 0.18300 0.18647 0.19665 0.20786 0.22067 Eigenvalues --- 0.22497 0.22843 0.23169 0.23693 0.24047 Eigenvalues --- 0.24253 0.24353 0.24785 0.24976 0.25013 Eigenvalues --- 0.25263 0.25783 0.25866 0.26553 0.27087 Eigenvalues --- 0.28350 0.29290 0.29853 0.30568 0.31819 Eigenvalues --- 0.32314 0.33341 0.33720 0.34373 0.34449 Eigenvalues --- 0.34536 0.34547 0.34761 0.34880 0.35236 Eigenvalues --- 0.35408 0.35454 0.35492 0.35504 0.35538 Eigenvalues --- 0.35606 0.35704 0.35930 0.36070 0.36251 Eigenvalues --- 0.38532 0.41339 0.41676 0.42018 0.42590 Eigenvalues --- 0.42860 0.43557 0.43888 0.45671 0.46041 Eigenvalues --- 0.46852 0.46979 0.47288 0.47582 0.47862 Eigenvalues --- 0.48103 0.48533 0.49699 0.52143 0.52474 Eigenvalues --- 0.53454 0.55564 0.55708 0.58139 0.61558 Eigenvalues --- 0.62071 0.66012 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.73549445D-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: 0.10426 0.89574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.999687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751415 -1.714974 2.562919 2 9 0 -3.569157 -1.141922 1.732296 3 9 0 -7.010446 -1.112065 -1.437680 4 8 0 -0.873475 0.289573 -1.258791 5 7 0 -2.130204 2.040758 0.730076 6 7 0 1.550142 -1.017909 0.230147 7 7 0 -1.822809 2.742888 -0.382984 8 7 0 -3.484140 3.761723 0.750069 9 7 0 8.660276 0.931130 -1.670473 10 6 0 -1.561195 -0.210073 -0.138927 11 6 0 -0.886802 -1.562527 0.256370 12 6 0 -1.437773 0.801635 1.025213 13 6 0 -3.038170 -0.457739 -0.476162 14 6 0 -0.805391 -2.514160 -0.940381 15 6 0 0.478314 -1.383622 0.866443 16 6 0 -3.968969 -0.907096 0.462147 17 6 0 -3.519347 -0.243063 -1.770079 18 6 0 2.652050 -0.968825 1.055482 19 6 0 -5.304208 -1.134390 0.171223 20 6 0 -4.851033 -0.457114 -2.113430 21 6 0 -3.121603 2.659945 1.389469 22 6 0 2.404133 -1.316440 2.361236 23 6 0 -5.722486 -0.899751 -1.130356 24 6 0 3.948679 -0.565581 0.491670 25 6 0 -2.665050 3.762556 -0.327503 26 6 0 5.114090 -0.524562 1.273150 27 6 0 4.033051 -0.210004 -0.863118 28 6 0 6.325915 -0.140909 0.723242 29 6 0 5.239932 0.175287 -1.424906 30 6 0 6.396360 0.212296 -0.633015 31 6 0 7.644111 0.608469 -1.204862 32 1 0 -1.527228 -2.012046 1.021195 33 1 0 -0.379724 1.026538 1.181875 34 1 0 -1.858904 0.401614 1.947353 35 1 0 -0.152143 -2.101125 -1.710368 36 1 0 -1.796897 -2.678375 -1.369969 37 1 0 -0.404124 -3.480168 -0.623030 38 1 0 -1.071878 1.244882 -1.315676 39 1 0 -2.815558 0.094719 -2.522310 40 1 0 -5.989139 -1.481773 0.935446 41 1 0 -5.210937 -0.286975 -3.121852 42 1 0 -3.535047 2.283506 2.314798 43 1 0 3.087248 -1.361363 3.197311 44 1 0 -2.679288 4.528710 -1.090670 45 1 0 5.081676 -0.795623 2.323114 46 1 0 3.134218 -0.240174 -1.468373 47 1 0 7.219927 -0.113425 1.336940 48 1 0 5.293185 0.448358 -2.473492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436852 0.000000 3 F 8.752986 4.678900 0.000000 4 O 4.611284 4.273462 6.297539 0.000000 5 N 5.076275 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336576 8.722050 3.130553 4.811478 7 N 5.931062 4.755617 6.548635 2.772550 1.351436 8 N 7.156854 5.001773 6.401163 4.786118 2.189809 9 N 9.352730 12.862169 15.805074 9.564177 11.109832 10 C 3.861718 2.898573 5.674035 1.405952 2.478947 11 C 2.833225 3.090354 6.369594 2.392941 3.841109 12 C 3.672928 2.969878 6.386139 2.407761 1.449826 13 C 5.017729 2.372201 4.139038 2.420101 2.919230 14 C 3.916051 4.082235 6.380899 2.822576 5.029198 15 C 1.749974 4.146100 7.839914 3.023827 4.306895 16 C 5.229525 1.352136 3.591926 3.738413 3.484636 17 C 6.259456 3.616222 3.612953 2.746954 3.660100 18 C 2.538015 6.260308 9.979990 4.400994 5.659809 19 C 6.536655 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661309 21 C 5.959628 3.843440 6.110968 4.205476 1.342037 22 C 1.712012 6.008845 10.154202 5.140680 5.872962 23 C 7.497751 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641281 11.141070 5.200823 6.618358 25 C 7.073196 5.395747 6.623963 4.017294 2.090244 26 C 4.702502 8.717266 12.437770 6.551677 7.704259 27 C 4.977127 8.086915 11.095163 4.947739 6.752030 28 C 6.077594 9.996632 13.545156 7.479638 8.733022 29 C 6.294650 9.450027 12.317840 6.116731 7.902078 30 C 6.767109 10.331511 13.496068 7.297127 8.826300 31 C 8.191692 11.722974 14.757048 8.523724 10.066413 32 H 2.767196 2.330719 6.076324 3.305023 4.107743 33 H 3.271489 3.895852 7.443263 2.596874 2.072908 34 H 3.416523 2.313810 6.347287 3.356036 2.059651 35 H 4.384805 4.944491 6.934617 2.537651 5.198431 36 H 4.784312 3.889170 5.444172 3.110270 5.176051 37 H 3.821185 4.586108 7.065058 3.851679 5.940613 38 H 5.208517 4.606883 6.390357 0.977352 2.436919 39 H 6.469763 4.494314 4.497759 2.325109 3.851596 40 H 6.938164 2.570367 2.609881 5.841435 5.228937 41 H 8.360947 5.195106 2.599123 4.755732 5.454045 42 H 5.867125 3.474770 6.139168 4.881626 2.131631 43 H 2.446142 6.819248 11.113447 6.186256 6.699514 44 H 8.006374 6.396646 7.120231 4.610804 3.131536 45 H 4.433269 8.677897 12.667403 7.033599 7.911640 46 H 4.909593 7.482824 10.182108 4.047981 6.144100 47 H 6.775665 10.845203 14.532697 8.509017 9.614247 48 H 7.118506 9.937743 12.445367 6.287162 8.240467 6 7 8 9 10 6 N 0.000000 7 N 5.088842 0.000000 8 N 6.961263 2.254297 0.000000 9 N 7.613483 10.716117 12.702681 0.000000 10 C 3.235619 2.974556 4.501465 10.398387 0.000000 11 C 2.497197 4.452133 5.944539 10.053743 1.562114 12 C 3.587548 2.428937 3.609078 10.452467 1.547258 13 C 4.676031 3.424880 4.416604 11.840987 1.535096 14 C 3.026126 5.383529 7.029938 10.099599 2.553896 15 C 1.299012 4.887159 6.495319 8.873472 2.558825 16 C 5.525096 4.317712 4.702747 12.939281 2.577694 17 C 5.504634 3.703806 4.731881 12.236497 2.548745 18 C 1.377602 5.989187 7.753979 6.865817 4.444520 19 C 6.855592 5.240284 5.255439 14.236047 3.867906 20 C 6.839728 4.733350 5.278884 13.589661 3.844831 21 C 6.057709 2.198939 1.324455 12.294906 3.606642 22 C 2.315159 6.471161 7.940741 7.774675 4.816503 23 C 7.399733 5.388401 5.502321 14.508883 4.333005 24 C 2.454786 6.709773 8.604599 5.395753 5.557225 25 C 6.397785 1.323696 1.353540 11.750895 4.127449 26 C 3.746062 7.844717 9.621612 4.833155 6.830249 27 C 2.830685 6.575803 8.653620 4.833759 5.640926 28 C 4.880603 8.714455 10.557861 3.511179 7.934395 29 C 4.216334 7.586862 9.680003 3.511461 6.932357 30 C 5.073882 8.603554 10.589411 2.591980 7.984059 31 C 6.468448 9.739291 11.730419 1.163398 9.302897 32 H 3.329304 4.966738 6.102411 10.940411 2.143396 33 H 2.968152 2.734435 4.159940 9.479798 2.160925 34 H 4.072521 3.303534 3.919849 11.136525 2.194391 35 H 2.799416 5.293159 7.178366 9.319597 2.833890 36 H 4.064503 5.510436 6.986860 11.066674 2.768309 37 H 3.257267 6.387231 7.988547 10.135090 3.502384 38 H 3.792727 1.917768 4.052258 9.743672 1.934183 39 H 5.279516 3.546134 4.960079 11.537763 2.710504 40 H 7.586394 6.078185 5.814089 15.073761 4.730559 41 H 7.581711 5.306683 5.862214 14.000030 4.714273 42 H 6.411260 3.228129 2.153159 12.901054 4.016813 43 H 3.359273 7.332943 8.684362 7.746579 5.836436 44 H 7.099128 2.103221 2.150437 11.910687 4.961049 45 H 4.111162 8.216808 9.829398 5.633541 7.108604 46 H 2.449314 5.886327 8.046075 5.652444 4.880086 47 H 5.847183 9.637828 11.399045 3.494314 8.904810 48 H 4.844582 7.763534 9.920240 3.495027 7.270918 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531158 3.906144 3.070777 0.000000 15 C 1.505901 2.910660 3.876275 2.488097 0.000000 16 C 3.157798 3.105441 1.395970 3.815491 4.490976 17 C 3.574601 3.638406 1.397082 3.634808 4.922745 18 C 3.676212 4.456691 5.914875 4.280821 2.221017 19 C 4.438922 4.407586 2.451916 4.835161 5.829495 20 C 4.749002 4.804776 2.442769 4.687718 6.175760 21 C 4.909941 2.534025 3.634211 6.128980 5.439062 22 C 3.914240 4.586005 6.197327 4.757757 2.438790 23 C 5.074064 5.089200 2.798017 5.178825 6.532325 24 C 4.942787 5.582813 7.054388 5.333752 3.585119 25 C 5.644430 3.478952 4.239364 6.575037 6.147308 26 C 6.174295 6.689333 8.338100 6.625593 4.732210 27 C 5.223746 5.875297 7.086132 5.359629 4.123701 28 C 7.366292 7.826520 9.445901 7.697759 5.979906 29 C 6.586620 7.140527 8.356304 6.634291 5.509399 30 C 7.548871 8.029363 9.459593 7.706701 6.310197 31 C 8.923279 9.353670 10.760062 9.011928 7.720581 32 H 1.094152 2.815105 2.634558 2.149639 2.107383 33 H 2.795880 1.092974 3.466915 4.149904 2.577711 34 H 2.768077 1.089821 2.828883 4.236818 3.133372 35 H 2.167458 4.190735 3.543040 1.090968 2.748135 36 H 2.172180 4.239851 2.696456 1.092975 3.443038 37 H 2.164179 4.703081 4.011838 1.093115 2.718958 38 H 3.222907 2.410417 2.733132 3.787117 3.751503 39 H 3.766647 3.870780 2.131077 3.653699 4.951639 40 H 5.147962 5.092833 3.427754 5.608547 6.468567 41 H 5.633610 5.711391 3.427791 5.397037 7.033968 42 H 5.103165 2.873592 3.943446 6.408183 5.626067 43 H 4.947997 5.465563 7.199423 5.796730 3.498568 44 H 6.490817 4.461997 5.036973 7.289451 6.982580 45 H 6.362570 6.836592 8.595465 6.947037 4.864008 46 H 4.570772 5.310973 6.255413 4.579334 3.716539 47 H 8.305816 8.711502 10.422785 8.680751 6.876344 48 H 7.048975 7.594177 8.615209 6.951228 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647838 6.826175 0.000000 19 C 1.385338 2.783675 8.006957 0.000000 20 C 2.759370 1.391796 8.160889 2.425636 0.000000 21 C 3.781764 4.309107 6.827488 4.543662 4.997728 22 C 6.662623 7.301200 1.373788 8.015474 8.567294 23 C 2.368743 2.386275 8.655375 1.387127 1.386288 24 C 7.925065 7.809669 1.470285 9.275891 9.177867 25 C 4.912169 4.342330 7.250529 5.585156 5.076778 26 C 9.127214 9.158423 2.511253 10.494145 10.525073 27 C 8.140921 7.606732 2.482740 9.439743 8.975037 28 C 10.326658 10.156587 3.780623 11.685525 11.535635 29 C 9.462367 8.776054 3.762771 10.744383 10.134178 30 C 10.482961 9.991071 4.273865 11.805238 11.364136 31 C 11.829602 11.210145 5.702428 13.137356 12.573368 32 H 2.737801 3.858633 4.307650 3.969674 4.826114 33 H 4.140004 4.492566 3.631680 5.471889 5.749162 34 H 2.893256 4.122132 4.798150 4.169420 5.116660 35 H 4.551230 3.846299 4.098235 5.569446 4.994476 36 H 3.348429 3.009595 5.347756 4.130423 3.848959 37 H 4.528403 4.636721 4.297028 5.490385 5.579888 38 H 4.023034 2.900097 4.938677 5.077836 4.220807 39 H 3.352756 1.084097 6.620155 3.867713 2.148223 40 H 2.152987 3.867059 8.657233 1.083440 3.411871 41 H 3.843447 2.165802 8.929815 3.401640 1.084155 42 H 3.714908 4.803125 7.102373 4.405322 5.371408 43 H 7.581404 8.341022 2.220567 8.923299 9.593641 44 H 5.798492 4.892557 7.953115 6.368147 5.533621 45 H 9.240660 9.541338 2.745901 10.611879 10.883760 46 H 7.391005 6.660402 2.670817 8.642622 8.014199 47 H 11.251070 11.180446 4.655795 12.619636 12.559110 48 H 9.810338 8.867557 4.630082 11.036501 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876753 0.000000 23 C 5.077947 8.854761 0.000000 24 C 7.822975 2.538639 9.811935 0.000000 25 C 2.090977 7.663037 5.632903 7.946397 0.000000 26 C 8.830700 3.025701 11.106260 1.403773 9.025325 27 C 8.031178 3.778099 9.783541 1.403212 7.805938 28 C 9.876449 4.409679 12.213748 2.425948 9.857918 29 C 9.165669 4.960027 11.018942 2.426825 8.749944 30 C 10.033596 5.219238 12.179919 2.803774 9.736880 31 C 11.262313 6.624175 13.451624 4.232355 10.816507 32 H 4.950268 4.211315 4.844230 5.688428 6.038183 33 H 3.198284 3.824957 6.132056 4.663292 3.871271 34 H 2.646829 4.614813 5.108141 6.064857 4.137726 35 H 6.410497 4.871164 5.727865 4.901389 6.527616 36 H 6.153617 5.781471 4.316384 6.398534 6.582250 37 H 7.009696 4.633991 5.933035 5.355770 7.593166 38 H 3.677171 5.671218 5.124641 5.634738 3.139007 39 H 4.687863 7.285984 3.372942 7.434713 4.277015 40 H 5.057937 8.515118 2.162728 9.989824 6.336213 41 H 5.779418 9.439987 2.145514 9.850570 5.539732 42 H 1.081145 6.945188 5.175625 8.212627 3.150593 43 H 7.615054 1.080595 9.826149 2.948869 8.471588 44 H 3.136721 8.480720 6.223409 8.507969 1.081489 45 H 8.950219 2.727992 11.343157 2.165823 9.370941 46 H 7.464131 4.044413 8.887660 2.147325 7.138273 47 H 10.707081 5.068362 13.198936 3.408811 10.747389 48 H 9.519572 5.902180 11.178838 3.409979 8.883844 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141228 8.078476 7.520790 8.394483 33 H 5.709311 5.018327 6.821940 6.253036 7.062019 34 H 7.066470 6.556519 8.293614 7.862367 8.651214 35 H 6.254610 4.670120 7.192367 5.859865 7.028193 36 H 7.706278 6.351223 8.763580 7.593639 8.719434 37 H 6.540780 5.517258 7.632597 6.772055 7.738280 38 H 6.935356 5.327457 7.797753 6.402727 7.570128 39 H 8.812964 7.053312 9.703384 8.130295 9.404397 40 H 11.149529 10.261409 12.389653 11.593496 12.598830 41 H 11.224023 9.516255 12.161622 10.597829 11.881621 42 H 9.153025 8.578627 10.278590 9.768839 10.564675 43 H 2.917314 4.325188 4.254349 5.325432 5.300757 44 H 9.584360 8.219652 10.304819 9.043121 10.060231 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794686 0.000000 33 H 8.381719 3.252010 0.000000 34 H 10.014316 2.606440 1.778893 0.000000 35 H 8.269160 3.059450 4.266044 4.749279 0.000000 36 H 9.998161 2.496875 4.716637 4.527118 1.776036 37 H 9.045970 2.473908 4.854758 4.877651 1.774137 38 H 8.739895 4.034339 2.600868 3.460905 3.492486 39 H 10.554822 4.319106 4.530183 4.581184 3.546090 40 H 13.957634 4.494129 6.149625 4.650800 6.438514 41 H 13.028006 5.806068 6.602121 6.116136 5.556512 42 H 11.839228 4.914927 3.580440 2.546761 6.846239 43 H 6.635086 5.143175 4.667327 5.397676 5.926738 44 H 11.043274 6.969126 4.766306 5.189946 7.122162 45 H 4.580847 6.844873 5.869376 7.053100 6.735442 46 H 4.596604 5.573738 4.579973 6.083612 3.784424 47 H 2.676157 8.956404 7.686237 9.113892 8.220976 48 H 2.676175 8.048879 6.773322 8.408236 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990056 4.822008 0.000000 39 H 3.171058 4.711910 2.412314 0.000000 40 H 4.931703 6.133093 6.056538 4.951063 0.000000 41 H 4.521456 6.288565 4.768717 2.498596 4.300559 42 H 6.420197 7.187034 4.508468 5.357804 4.701330 43 H 6.815382 5.592318 6.667676 8.347296 9.354749 44 H 7.266271 8.338897 3.663048 4.661378 7.154451 45 H 8.031088 6.780896 7.434426 9.307907 11.178523 46 H 5.501853 4.871553 4.463177 6.051674 9.516068 47 H 9.757532 8.561694 8.811095 10.753980 13.285820 48 H 7.827099 7.163579 6.518360 8.116597 11.943078 41 42 43 44 45 41 H 0.000000 42 H 6.242847 0.000000 43 H 10.485514 7.610433 0.000000 44 H 5.807389 4.167791 9.291539 0.000000 45 H 11.655225 9.150356 2.249895 10.011743 0.000000 46 H 8.507514 8.072201 4.798737 7.528729 4.298429 47 H 13.207472 11.062141 4.700784 11.199873 2.451540 48 H 10.549771 10.209465 6.348170 9.062107 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623068 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3350648221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2275 2121. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3248 564. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000370 -0.000003144 -0.000002202 2 9 0.000000313 -0.000002324 -0.000000728 3 9 -0.000000105 0.000001420 -0.000000166 4 8 -0.000000128 0.000001388 0.000000542 5 7 -0.000000021 -0.000001187 0.000003271 6 7 0.000000118 -0.000000235 -0.000001288 7 7 0.000000077 0.000000431 0.000003359 8 7 0.000000258 -0.000001366 0.000005233 9 7 -0.000000304 0.000002481 -0.000000023 10 6 0.000000085 0.000000012 0.000000107 11 6 0.000000050 -0.000000301 -0.000001657 12 6 0.000000200 -0.000001436 0.000001247 13 6 -0.000000043 0.000000481 -0.000000136 14 6 0.000000002 0.000001015 -0.000002924 15 6 0.000000330 -0.000001101 -0.000001568 16 6 -0.000000100 -0.000000868 -0.000000221 17 6 -0.000000307 0.000001987 0.000000237 18 6 0.000000009 -0.000001240 -0.000001578 19 6 0.000000159 -0.000000466 -0.000000457 20 6 -0.000000401 0.000002299 0.000000345 21 6 -0.000000241 -0.000001560 0.000003759 22 6 0.000000469 -0.000002812 -0.000001802 23 6 -0.000000101 0.000001127 -0.000000268 24 6 0.000000168 -0.000000447 -0.000001136 25 6 -0.000000627 0.000000392 0.000005435 26 6 0.000000306 -0.000001320 -0.000001307 27 6 -0.000000083 0.000001296 -0.000000974 28 6 0.000000035 -0.000000611 -0.000001025 29 6 -0.000000146 0.000001931 -0.000000323 30 6 -0.000000007 0.000001116 -0.000000705 31 6 -0.000000401 0.000001743 -0.000000192 32 1 0.000000262 -0.000001355 -0.000002117 33 1 0.000000160 -0.000001482 0.000001432 34 1 0.000000235 -0.000002517 0.000000912 35 1 -0.000000154 0.000002090 -0.000002435 36 1 -0.000000078 0.000001580 -0.000002904 37 1 0.000000055 0.000000747 -0.000004104 38 1 -0.000000307 0.000001610 0.000001846 39 1 -0.000000345 0.000002953 0.000000671 40 1 0.000000211 -0.000001468 -0.000000814 41 1 -0.000000452 0.000003575 0.000000550 42 1 0.000000269 -0.000003033 0.000003422 43 1 0.000000541 -0.000003804 -0.000001996 44 1 -0.000000329 0.000001130 0.000006096 45 1 0.000000425 -0.000002595 -0.000001587 46 1 -0.000000202 0.000001908 -0.000000610 47 1 0.000000186 -0.000001299 -0.000001077 48 1 -0.000000415 0.000003263 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001650 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 0.000000068 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 16 17 18 19 20 21 22 23 24 25 26 27 28 98 DE= -5.50D-11 DEPred=-3.00D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00025 0.00207 0.00327 0.00337 0.00471 Eigenvalues --- 0.00543 0.00990 0.01250 0.01441 0.01509 Eigenvalues --- 0.01798 0.01844 0.01928 0.02064 0.02071 Eigenvalues --- 0.02127 0.02133 0.02164 0.02166 0.02177 Eigenvalues --- 0.02190 0.02199 0.02206 0.02215 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02458 Eigenvalues --- 0.02508 0.02795 0.02972 0.03871 0.04443 Eigenvalues --- 0.04817 0.04984 0.05262 0.05584 0.05605 Eigenvalues --- 0.05689 0.05895 0.06237 0.06445 0.06933 Eigenvalues --- 0.07648 0.08105 0.08866 0.09355 0.12413 Eigenvalues --- 0.13518 0.14745 0.15565 0.15969 0.16000 Eigenvalues --- 0.16007 0.16013 0.16022 0.16041 0.16049 Eigenvalues --- 0.16081 0.16123 0.16345 0.16660 0.17476 Eigenvalues --- 0.18407 0.18672 0.19966 0.20684 0.22088 Eigenvalues --- 0.22510 0.22880 0.23167 0.23717 0.24034 Eigenvalues --- 0.24273 0.24365 0.24801 0.24973 0.25017 Eigenvalues --- 0.25291 0.25810 0.25874 0.26537 0.27075 Eigenvalues --- 0.28338 0.29385 0.29893 0.31333 0.31878 Eigenvalues --- 0.32771 0.33301 0.33792 0.34362 0.34447 Eigenvalues --- 0.34534 0.34550 0.34774 0.34858 0.35253 Eigenvalues --- 0.35409 0.35460 0.35493 0.35507 0.35562 Eigenvalues --- 0.35627 0.35703 0.35931 0.36091 0.36281 Eigenvalues --- 0.38544 0.41288 0.41805 0.42080 0.42589 Eigenvalues --- 0.43052 0.43608 0.43879 0.45725 0.46021 Eigenvalues --- 0.46921 0.46974 0.47308 0.47579 0.47888 Eigenvalues --- 0.48223 0.48560 0.49847 0.52076 0.52600 Eigenvalues --- 0.53495 0.55530 0.55572 0.58010 0.61594 Eigenvalues --- 0.62098 0.65995 1.26857 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.23915991D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59427 0.40573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65178 -0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19318 0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 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0.00592 D25 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92396 -0.00000 -0.00000 0.00001 0.00001 -0.92395 D31 1.24703 0.00000 -0.00000 0.00002 0.00001 1.24704 D32 -2.98838 -0.00000 -0.00000 0.00002 0.00001 -2.98836 D33 -2.99408 0.00000 -0.00000 0.00002 0.00001 -2.99407 D34 -0.82309 0.00000 -0.00000 0.00002 0.00001 -0.82308 D35 1.22469 -0.00000 -0.00000 0.00002 0.00001 1.22470 D36 1.17224 0.00000 -0.00000 0.00001 0.00001 1.17225 D37 -2.93996 0.00000 -0.00000 0.00002 0.00001 -2.93995 D38 -0.89218 0.00000 -0.00000 0.00002 0.00001 -0.89216 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 -0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 -0.00000 -0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 -0.00000 -0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 -0.00000 -0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 0.00000 -0.00000 0.00000 -0.00000 -0.96842 D46 -3.05305 0.00000 -0.00000 0.00000 -0.00000 -3.05305 D47 1.13011 0.00000 -0.00000 0.00000 0.00000 1.13011 D48 -3.09918 0.00000 -0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 -0.00000 0.00000 0.00000 0.04744 D50 1.12381 -0.00000 -0.00000 0.00000 0.00000 1.12381 D51 -2.01276 -0.00000 -0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 -0.00000 0.00000 0.00000 -0.98902 D53 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 D54 1.12782 -0.00000 0.00000 -0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 -0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 -0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 -0.00000 0.00000 1.01964 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92806 -0.00000 -0.00001 0.00003 0.00002 1.92808 D64 -1.24487 -0.00000 -0.00001 0.00003 0.00002 -1.24484 D65 -2.17194 -0.00000 -0.00001 0.00003 0.00002 -2.17192 D66 0.93832 0.00000 -0.00001 0.00003 0.00002 0.93834 D67 -0.10967 -0.00000 -0.00001 0.00002 0.00002 -0.10965 D68 3.00059 0.00000 -0.00001 0.00003 0.00002 3.00061 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 0.00000 0.00000 0.00000 0.00000 0.00788 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12902 -0.00000 -0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.060129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715038 2.562897 2 9 0 -3.569144 -1.141906 1.732308 3 9 0 -7.010468 -1.112023 -1.437629 4 8 0 -0.873479 0.289542 -1.258817 5 7 0 -2.130166 2.040751 0.730057 6 7 0 1.550134 -1.017925 0.230140 7 7 0 -1.822778 2.742871 -0.383012 8 7 0 -3.484080 3.761733 0.750059 9 7 0 8.660252 0.931221 -1.670431 10 6 0 -1.561192 -0.210091 -0.138943 11 6 0 -0.886809 -1.562550 0.256354 12 6 0 -1.437745 0.801621 1.025191 13 6 0 -3.038174 -0.457743 -0.476160 14 6 0 -0.805405 -2.514183 -0.940399 15 6 0 0.478308 -1.383656 0.866428 16 6 0 -3.968968 -0.907082 0.462162 17 6 0 -3.519362 -0.243069 -1.770074 18 6 0 2.652041 -0.968851 1.055476 19 6 0 -5.304213 -1.134361 0.171254 20 6 0 -4.851055 -0.457105 -2.113409 21 6 0 -3.121549 2.659954 1.389459 22 6 0 2.404126 -1.316494 2.361223 23 6 0 -5.722503 -0.899724 -1.130322 24 6 0 3.948668 -0.565585 0.491674 25 6 0 -2.665005 3.762550 -0.327525 26 6 0 5.114070 -0.524532 1.273166 27 6 0 4.033046 -0.210018 -0.863116 28 6 0 6.325892 -0.140856 0.723267 29 6 0 5.239924 0.175296 -1.424895 30 6 0 6.396342 0.212338 -0.632993 31 6 0 7.644090 0.608537 -1.204829 32 1 0 -1.527238 -2.012065 1.021178 33 1 0 -0.379692 1.026512 1.181840 34 1 0 -1.858871 0.401608 1.947337 35 1 0 -0.152152 -2.101153 -1.710384 36 1 0 -1.796911 -2.678388 -1.369989 37 1 0 -0.404148 -3.480195 -0.623048 38 1 0 -1.071874 1.244854 -1.315704 39 1 0 -2.815577 0.094700 -2.522314 40 1 0 -5.989140 -1.481729 0.935487 41 1 0 -5.210968 -0.286967 -3.121827 42 1 0 -3.534985 2.283526 2.314796 43 1 0 3.087240 -1.361432 3.197298 44 1 0 -2.679244 4.528700 -1.090696 45 1 0 5.081651 -0.795580 2.323133 46 1 0 3.134219 -0.240213 -1.468380 47 1 0 7.219896 -0.113345 1.336974 48 1 0 5.293181 0.448359 -2.473483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076291 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336562 8.722054 3.130553 4.811448 7 N 5.931085 4.755614 6.548630 2.772549 1.351437 8 N 7.156869 5.001772 6.401163 4.786118 2.189808 9 N 9.352730 12.862139 15.805079 9.564163 11.109749 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841108 12 C 3.672943 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229516 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746953 3.660102 18 C 2.538015 6.260287 9.979989 4.401000 5.659780 19 C 6.536643 2.333969 2.345274 4.868676 4.524176 20 C 7.405257 4.111178 2.355560 4.136293 4.661310 21 C 5.959640 3.843439 6.110968 4.205477 1.342037 22 C 1.712012 6.008824 10.154195 5.140694 5.872955 23 C 7.497742 3.590300 1.341031 4.994386 5.001228 24 C 3.979155 7.641257 11.141071 5.200823 6.618311 25 C 7.073217 5.395745 6.623959 4.017294 2.090244 26 C 4.702503 8.717234 12.437765 6.551671 7.704194 27 C 4.977127 8.086899 11.095174 4.947739 6.751988 28 C 6.077594 9.996599 13.545152 7.479628 8.732947 29 C 6.294650 9.450007 12.317851 6.116725 7.902023 30 C 6.767110 10.331483 13.496072 7.297117 8.826231 31 C 8.191693 11.722945 14.757053 8.523711 10.066335 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271515 3.895851 7.443262 2.596874 2.072908 34 H 3.416529 2.313808 6.347285 3.356036 2.059651 35 H 4.384797 4.944504 6.934644 2.537646 5.198429 36 H 4.784304 3.889194 5.444195 3.110256 5.176053 37 H 3.821169 4.586121 7.065073 3.851674 5.940613 38 H 5.208538 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494315 4.497759 2.325109 3.851599 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360946 5.195106 2.599123 4.755731 5.454046 42 H 5.867132 3.474772 6.139172 4.881628 2.131632 43 H 2.446142 6.819226 11.113436 6.186273 6.699512 44 H 8.006397 6.396643 7.120226 4.610804 3.131536 45 H 4.433271 8.677862 12.667393 7.033593 7.911573 46 H 4.909592 7.482816 10.182126 4.047987 6.144076 47 H 6.775665 10.845166 14.532689 8.509005 9.614164 48 H 7.118505 9.937728 12.445384 6.287156 8.240416 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613483 10.716036 12.702573 0.000000 10 C 3.235610 2.974555 4.501467 10.398364 0.000000 11 C 2.497198 4.452132 5.944540 10.053744 1.562114 12 C 3.587517 2.428937 3.609078 10.452403 1.547258 13 C 4.676028 3.424878 4.416607 11.840974 1.535096 14 C 3.026138 5.383525 7.029941 10.099624 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317709 4.702748 12.939263 2.577694 17 C 5.504638 3.703805 4.731887 12.236498 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855589 5.240279 5.255438 14.236036 3.867906 20 C 6.839734 4.733348 5.278888 13.589669 3.844831 21 C 6.057676 2.198939 1.324455 12.294807 3.606644 22 C 2.315159 6.471165 7.940731 7.774675 4.816504 23 C 7.399735 5.388397 5.502322 14.508884 4.333004 24 C 2.454786 6.709734 8.604544 5.395753 5.557213 25 C 6.397760 1.323696 1.353540 11.750799 4.127449 26 C 3.746062 7.844661 9.621533 4.833155 6.830231 27 C 2.830684 6.575767 8.653572 4.833759 5.640915 28 C 4.880603 8.714387 10.557768 3.511179 7.934374 29 C 4.216333 7.586812 9.679938 3.511461 6.932343 30 C 5.073882 8.603489 10.589324 2.591980 7.984040 31 C 6.468448 9.739217 11.730319 1.163398 9.302875 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968111 2.734437 4.159939 9.479721 2.160925 34 H 4.072488 3.303534 3.919849 11.136457 2.194391 35 H 2.799427 5.293154 7.178367 9.319622 2.833891 36 H 4.064512 5.510430 6.986866 11.066698 2.768307 37 H 3.257288 6.387228 7.988550 10.135135 3.502384 38 H 3.792720 1.917766 4.052258 9.743638 1.934183 39 H 5.279524 3.546135 4.960086 11.537769 2.710504 40 H 7.586388 6.078179 5.814087 15.073747 4.730559 41 H 7.581721 5.306681 5.862219 14.000046 4.714273 42 H 6.411225 3.228129 2.153158 12.900952 4.016817 43 H 3.359274 7.332953 8.684356 7.746581 5.836438 44 H 7.099105 2.103221 2.150437 11.910588 4.961050 45 H 4.111164 8.216751 9.829314 5.633540 7.108586 46 H 2.449312 5.886309 8.046050 5.652444 4.880082 47 H 5.847183 9.637752 11.398939 3.494314 8.904786 48 H 4.844581 7.763486 9.920180 3.495028 7.270906 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574601 3.638407 1.397082 3.634815 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749003 4.804776 2.442769 4.687729 6.175762 21 C 4.909942 2.534026 3.634215 6.128984 5.439054 22 C 3.914240 4.585997 6.197324 4.757757 2.438790 23 C 5.074065 5.089199 2.798016 5.178842 6.532324 24 C 4.942788 5.582772 7.054381 5.333767 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147306 26 C 6.174297 6.689280 8.338086 6.625614 4.732211 27 C 5.223746 5.875259 7.086130 5.359641 4.123700 28 C 7.366293 7.826460 9.445886 7.697782 5.979906 29 C 6.586620 7.140481 8.356299 6.634307 5.509398 30 C 7.548872 8.029306 9.459582 7.706723 6.310197 31 C 8.923279 9.353609 10.760050 9.011951 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718960 38 H 3.222907 2.410416 2.733131 3.787111 3.751510 39 H 3.766645 3.870781 2.131077 3.653699 4.951645 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633611 5.711391 3.427791 5.397046 7.033973 42 H 5.103168 2.873593 3.943452 6.408190 5.626056 43 H 4.947996 5.465559 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362573 6.836537 8.595449 6.947062 4.864010 46 H 4.570771 5.310948 6.255418 4.579338 3.716537 47 H 8.305818 8.711437 10.422767 8.680778 6.876344 48 H 7.048975 7.594135 8.615207 6.951241 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781765 4.309112 6.827453 4.543663 4.997732 22 C 6.662610 7.301202 1.373788 8.015462 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809672 1.470285 9.275881 9.177872 25 C 4.912167 4.342332 7.250506 5.585152 5.076778 26 C 9.127193 9.158421 2.511254 10.494128 10.525072 27 C 8.140914 7.606742 2.482740 9.439742 8.975050 28 C 10.326636 10.156584 3.780624 11.685508 11.535635 29 C 9.462358 8.776062 3.762772 10.744380 10.134191 30 C 10.482945 9.991073 4.273866 11.805228 11.364142 31 C 11.829585 11.210147 5.702428 13.137346 12.573375 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492566 3.631646 5.471888 5.749162 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551247 3.846315 4.098242 5.569469 4.994498 36 H 3.348452 3.009598 5.347763 4.130450 3.848970 37 H 4.528414 4.636724 4.297044 5.490400 5.579896 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714912 4.803133 7.102333 4.405325 5.371414 43 H 7.581390 8.341025 2.220567 8.923283 9.593640 44 H 5.798490 4.892559 7.953096 6.368142 5.533620 45 H 9.240636 9.541333 2.745903 10.611858 10.883755 46 H 7.391006 6.660418 2.670816 8.642629 8.014219 47 H 11.251044 11.180440 4.655795 12.619615 12.559107 48 H 9.810333 8.867568 4.630082 11.036503 10.190929 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077948 8.854754 0.000000 24 C 7.822920 2.538640 9.811934 0.000000 25 C 2.090977 7.663037 5.632900 7.946352 0.000000 26 C 8.830622 3.025702 11.106252 1.403773 9.025259 27 C 8.031130 3.778099 9.783548 1.403212 7.805897 28 C 9.876359 4.409680 12.213741 2.425948 9.857838 29 C 9.165606 4.960028 11.018949 2.426825 8.749886 30 C 10.033513 5.219239 12.179919 2.803774 9.736803 31 C 11.262221 6.624176 13.451624 4.232355 10.816418 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198283 3.824953 6.132055 4.663239 3.871271 34 H 2.646829 4.614794 5.108140 6.064810 4.137726 35 H 6.410498 4.871163 5.727889 4.901403 6.527614 36 H 6.153625 5.781471 4.316405 6.398547 6.582248 37 H 7.009699 4.633992 5.933048 5.355797 7.593166 38 H 3.677171 5.671232 5.124639 5.634726 3.139006 39 H 4.687869 7.285993 3.372942 7.434723 4.277019 40 H 5.057935 8.515101 2.162728 9.989811 6.336208 41 H 5.779422 9.439991 2.145514 9.850581 5.539732 42 H 1.081145 6.945166 5.175630 8.212567 3.150593 43 H 7.615043 1.080595 9.826140 2.948870 8.471593 44 H 3.136721 8.480725 6.223406 8.507928 1.081489 45 H 8.950137 2.727993 11.343145 2.165824 9.370871 46 H 7.464103 4.044413 8.887674 2.147325 7.138253 47 H 10.706980 5.068363 13.198925 3.408810 10.747297 48 H 9.519514 5.902181 11.178850 3.409979 8.883790 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709247 5.018277 6.821869 6.252976 7.061950 34 H 7.066410 6.556479 8.293549 7.862318 8.651154 35 H 6.254630 4.670132 7.192390 5.859881 7.028214 36 H 7.706297 6.351233 8.763601 7.593653 8.719453 37 H 6.540818 5.517280 7.632639 6.772084 7.738318 38 H 6.935336 5.327447 7.797726 6.402708 7.570102 39 H 8.812969 7.053327 9.703387 8.130308 9.404405 40 H 11.149509 10.261405 12.389632 11.593490 12.598817 41 H 11.224029 9.516275 12.161629 10.597849 11.881635 42 H 9.152941 8.578576 10.278496 9.768773 10.564589 43 H 2.917315 4.325190 4.254351 5.325434 5.300759 44 H 9.584297 8.219615 10.304741 9.043065 10.060156 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872978 2.146749 3.397664 47 H 2.146543 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381645 3.252018 0.000000 34 H 10.014252 2.606448 1.778893 0.000000 35 H 8.269183 3.059450 4.266031 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527125 1.776036 37 H 9.046012 2.473907 4.854753 4.877653 1.774137 38 H 8.739864 4.034339 2.600868 3.460905 3.492480 39 H 10.554829 4.319099 4.530184 4.581185 3.546101 40 H 13.957619 4.494127 6.149624 4.650798 6.438537 41 H 13.028021 5.806059 6.602121 6.116135 5.556534 42 H 11.839132 4.914936 3.580439 2.546762 6.846243 43 H 6.635088 5.143172 4.667330 5.397659 5.926735 44 H 11.043185 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844877 5.869314 7.053037 6.735464 46 H 4.596604 5.573736 4.579937 6.083585 3.784428 47 H 2.676157 8.956406 7.686162 9.113821 8.221001 48 H 2.676175 8.048879 6.773266 8.408191 6.060856 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171048 4.711908 2.412314 0.000000 40 H 4.931734 6.133110 6.056536 4.951063 0.000000 41 H 4.521462 6.288571 4.768716 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357811 4.701331 43 H 6.815380 5.592315 6.667694 8.347307 9.354728 44 H 7.266267 8.338895 3.663047 4.661381 7.154446 45 H 8.031110 6.780939 7.434405 9.307909 11.178497 46 H 5.501856 4.871562 4.463177 6.051695 9.516072 47 H 9.757556 8.561741 8.811064 10.753981 13.285794 48 H 7.827110 7.163603 6.518342 8.116613 11.943077 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807389 4.167790 9.291549 0.000000 45 H 11.655226 9.150267 2.249896 10.011677 0.000000 46 H 8.507539 8.072172 4.798738 7.528714 4.298429 47 H 13.207477 11.062033 4.700785 11.199783 2.451539 48 H 10.549796 10.209405 6.348172 9.062055 4.959804 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362266521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3179 2900. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3488 3060. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003184 -0.000002029 2 9 0.000000329 -0.000002337 -0.000000726 3 9 -0.000000091 0.000001413 -0.000000188 4 8 -0.000000206 0.000001494 0.000000606 5 7 0.000000017 -0.000001077 0.000002737 6 7 0.000000113 -0.000000267 -0.000001502 7 7 -0.000000195 0.000000345 0.000003909 8 7 -0.000000245 -0.000001049 0.000005337 9 7 -0.000000199 0.000002467 -0.000000100 10 6 -0.000000030 0.000000242 0.000000057 11 6 0.000000143 -0.000000555 -0.000001645 12 6 0.000000065 -0.000001261 0.000001418 13 6 -0.000000071 0.000000345 0.000000076 14 6 -0.000000034 0.000001090 -0.000002891 15 6 0.000000056 -0.000000974 -0.000001634 16 6 0.000000099 -0.000000756 -0.000000574 17 6 -0.000000279 0.000001972 0.000000340 18 6 0.000000239 -0.000001207 -0.000001373 19 6 0.000000175 -0.000000499 -0.000000385 20 6 -0.000000204 0.000002362 0.000000273 21 6 0.000000151 -0.000001905 0.000003956 22 6 0.000000428 -0.000002765 -0.000001870 23 6 -0.000000305 0.000001072 -0.000000183 24 6 0.000000105 -0.000000420 -0.000001169 25 6 -0.000000074 0.000000140 0.000005067 26 6 0.000000240 -0.000001362 -0.000001215 27 6 -0.000000126 0.000001234 -0.000000787 28 6 0.000000191 -0.000000600 -0.000000968 29 6 -0.000000256 0.000002012 -0.000000487 30 6 -0.000000071 0.000001075 -0.000000620 31 6 -0.000000384 0.000001776 -0.000000153 32 1 0.000000258 -0.000001326 -0.000002155 33 1 0.000000097 -0.000001505 0.000001429 34 1 0.000000296 -0.000002478 0.000000838 35 1 -0.000000153 0.000002071 -0.000002448 36 1 -0.000000059 0.000001588 -0.000002899 37 1 0.000000061 0.000000727 -0.000004094 38 1 -0.000000239 0.000001525 0.000001789 39 1 -0.000000388 0.000002942 0.000000672 40 1 0.000000186 -0.000001469 -0.000000818 41 1 -0.000000480 0.000003562 0.000000520 42 1 0.000000224 -0.000003049 0.000003445 43 1 0.000000555 -0.000003812 -0.000002064 44 1 -0.000000394 0.000001198 0.000006075 45 1 0.000000337 -0.000002664 -0.000001667 46 1 -0.000000195 0.000001940 -0.000000656 47 1 0.000000200 -0.000001340 -0.000001114 48 1 -0.000000399 0.000003270 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001649 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 0.000000037 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 16 17 18 19 20 21 22 23 24 25 26 27 28 99 DE= 2.73D-12 DEPred=-1.06D-11 R=-2.57D-01 Trust test=-2.57D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00032 0.00148 0.00309 0.00334 0.00472 Eigenvalues --- 0.00540 0.00983 0.01189 0.01458 0.01515 Eigenvalues --- 0.01788 0.01842 0.01935 0.02063 0.02066 Eigenvalues --- 0.02128 0.02133 0.02159 0.02167 0.02177 Eigenvalues --- 0.02189 0.02198 0.02205 0.02216 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02459 Eigenvalues --- 0.02507 0.02775 0.02990 0.03877 0.04279 Eigenvalues --- 0.04781 0.04965 0.05264 0.05566 0.05606 Eigenvalues --- 0.05689 0.05907 0.06200 0.06431 0.06896 Eigenvalues --- 0.07698 0.07994 0.08846 0.09344 0.12321 Eigenvalues --- 0.13637 0.14479 0.15234 0.15962 0.15999 Eigenvalues --- 0.16006 0.16009 0.16017 0.16040 0.16054 Eigenvalues --- 0.16091 0.16126 0.16322 0.16573 0.17449 Eigenvalues --- 0.18410 0.18594 0.19749 0.20896 0.22062 Eigenvalues --- 0.22488 0.22807 0.23194 0.23746 0.24018 Eigenvalues --- 0.24232 0.24394 0.24806 0.24977 0.25014 Eigenvalues --- 0.25272 0.25819 0.25864 0.26538 0.27122 Eigenvalues --- 0.28351 0.29351 0.29917 0.30882 0.31869 Eigenvalues --- 0.32260 0.33307 0.33753 0.34386 0.34451 Eigenvalues --- 0.34549 0.34553 0.34756 0.34869 0.35239 Eigenvalues --- 0.35410 0.35463 0.35483 0.35506 0.35541 Eigenvalues --- 0.35607 0.35700 0.35919 0.36107 0.36225 Eigenvalues --- 0.38626 0.41289 0.41668 0.41992 0.42565 Eigenvalues --- 0.42848 0.43635 0.43896 0.45670 0.46211 Eigenvalues --- 0.46884 0.47035 0.47259 0.47578 0.47863 Eigenvalues --- 0.48046 0.48558 0.49847 0.52155 0.52478 Eigenvalues --- 0.53488 0.55581 0.55937 0.58524 0.61596 Eigenvalues --- 0.62090 0.65944 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.70892024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69821 0.30179 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65178 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 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 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.116312D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.714999 2.562909 2 9 0 -3.569151 -1.141920 1.732300 3 9 0 -7.010457 -1.112045 -1.437657 4 8 0 -0.873477 0.289561 -1.258802 5 7 0 -2.130188 2.040754 0.730071 6 7 0 1.550138 -1.017917 0.230142 7 7 0 -1.822791 2.742883 -0.382989 8 7 0 -3.484113 3.761727 0.750068 9 7 0 8.660267 0.931166 -1.670455 10 6 0 -1.561195 -0.210081 -0.138934 11 6 0 -0.886805 -1.562538 0.256361 12 6 0 -1.437762 0.801627 1.025205 13 6 0 -3.038172 -0.457741 -0.476161 14 6 0 -0.805396 -2.514169 -0.940392 15 6 0 0.478312 -1.383637 0.866434 16 6 0 -3.968969 -0.907092 0.462153 17 6 0 -3.519354 -0.243063 -1.770076 18 6 0 2.652046 -0.968836 1.055478 19 6 0 -5.304210 -1.134379 0.171236 20 6 0 -4.851044 -0.457107 -2.113421 21 6 0 -3.121582 2.659946 1.389466 22 6 0 2.404129 -1.316460 2.361229 23 6 0 -5.722494 -0.899738 -1.130341 24 6 0 3.948674 -0.565582 0.491670 25 6 0 -2.665026 3.762555 -0.327506 26 6 0 5.114079 -0.524536 1.273159 27 6 0 4.033052 -0.210023 -0.863122 28 6 0 6.325902 -0.140874 0.723256 29 6 0 5.239932 0.175277 -1.424905 30 6 0 6.396353 0.212313 -0.633006 31 6 0 7.644103 0.608496 -1.204848 32 1 0 -1.527232 -2.012056 1.021185 33 1 0 -0.379711 1.026524 1.181862 34 1 0 -1.858892 0.401608 1.947346 35 1 0 -0.152146 -2.101135 -1.710377 36 1 0 -1.796902 -2.678378 -1.369981 37 1 0 -0.404135 -3.480180 -0.623042 38 1 0 -1.071874 1.244872 -1.315685 39 1 0 -2.815568 0.094715 -2.522311 40 1 0 -5.989140 -1.481757 0.935463 41 1 0 -5.210953 -0.286966 -3.121840 42 1 0 -3.535026 2.283509 2.314795 43 1 0 3.087243 -1.361389 3.197305 44 1 0 -2.679261 4.528711 -1.090672 45 1 0 5.081660 -0.795580 2.323127 46 1 0 3.134224 -0.240213 -1.468383 47 1 0 7.219909 -0.113369 1.336960 48 1 0 5.293189 0.448334 -2.473495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611290 4.273462 6.297540 0.000000 5 N 5.076277 3.633798 6.201307 2.932851 0.000000 6 N 2.562360 5.336570 8.722053 3.130554 4.811465 7 N 5.931066 4.755619 6.548639 2.772550 1.351436 8 N 7.156856 5.001775 6.401163 4.786117 2.189809 9 N 9.352730 12.862157 15.805078 9.564173 11.109798 10 C 3.861720 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841108 12 C 3.672930 2.969878 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420102 2.919231 14 C 3.916049 4.082240 6.380909 2.822573 5.029198 15 C 1.749974 4.146095 7.839914 3.023831 4.306892 16 C 5.229520 1.352136 3.591926 3.738413 3.484637 17 C 6.259456 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260298 9.979989 4.400996 5.659795 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405258 4.111178 2.355560 4.136293 4.661310 21 C 5.959630 3.843440 6.110965 4.205476 1.342037 22 C 1.712012 6.008834 10.154199 5.140684 5.872955 23 C 7.497746 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641271 11.141071 5.200824 6.618337 25 C 7.073199 5.395750 6.623967 4.017294 2.090244 26 C 4.702502 8.717250 12.437767 6.551672 7.704223 27 C 4.977128 8.086911 11.095171 4.947744 6.752020 28 C 6.077594 9.996616 13.545154 7.479632 8.732984 29 C 6.294650 9.450021 12.317848 6.116733 7.902062 30 C 6.767109 10.331499 13.496071 7.297124 8.826272 31 C 8.191692 11.722962 14.757052 8.523720 10.066381 32 H 2.767195 2.330719 6.076321 3.305023 4.107745 33 H 3.271494 3.895851 7.443262 2.596876 2.072908 34 H 3.416522 2.313808 6.347284 3.356037 2.059651 35 H 4.384802 4.944496 6.934631 2.537650 5.198431 36 H 4.784310 3.889180 5.444183 3.110263 5.176051 37 H 3.821182 4.586111 7.065065 3.851677 5.940613 38 H 5.208521 4.606883 6.390360 0.977352 2.436919 39 H 6.469765 4.494314 4.497759 2.325109 3.851597 40 H 6.938156 2.570367 2.609880 5.841436 5.228937 41 H 8.360947 5.195106 2.599123 4.755732 5.454045 42 H 5.867126 3.474770 6.139162 4.881626 2.131631 43 H 2.446142 6.819237 11.113442 6.186261 6.699508 44 H 8.006377 6.396649 7.120237 4.610804 3.131535 45 H 4.433270 8.677877 12.667396 7.033591 7.911597 46 H 4.909593 7.482825 10.182120 4.047994 6.144106 47 H 6.775665 10.845184 14.532693 8.509009 9.614201 48 H 7.118506 9.937741 12.445379 6.287167 8.240459 6 7 8 9 10 6 N 0.000000 7 N 5.088831 0.000000 8 N 6.961251 2.254297 0.000000 9 N 7.613483 10.716081 12.702637 0.000000 10 C 3.235616 2.974557 4.501466 10.398379 0.000000 11 C 2.497197 4.452133 5.944540 10.053744 1.562114 12 C 3.587536 2.428937 3.609078 10.452442 1.547258 13 C 4.676030 3.424883 4.416606 11.840983 1.535096 14 C 3.026130 5.383529 7.029939 10.099609 2.553896 15 C 1.299012 4.887156 6.495315 8.873472 2.558825 16 C 5.525094 4.317715 4.702749 12.939274 2.577695 17 C 5.504637 3.703811 4.731882 12.236499 2.548745 18 C 1.377602 5.989174 7.753963 6.865817 4.444516 19 C 6.855591 5.240287 5.255440 14.236043 3.867906 20 C 6.839732 4.733354 5.278885 13.589667 3.844831 21 C 6.057696 2.198940 1.324455 12.294867 3.606642 22 C 2.315159 6.471156 7.940732 7.774675 4.816502 23 C 7.399734 5.388405 5.502321 14.508885 4.333005 24 C 2.454787 6.709752 8.604574 5.395753 5.557220 25 C 6.397773 1.323696 1.353540 11.750853 4.127450 26 C 3.746062 7.844681 9.621569 4.833155 6.830239 27 C 2.830685 6.575794 8.653609 4.833758 5.640925 28 C 4.880603 8.714415 10.557813 3.511179 7.934385 29 C 4.216334 7.586847 9.679984 3.511460 6.932355 30 C 5.073883 8.603524 10.589374 2.591979 7.984052 31 C 6.468448 9.739257 11.730378 1.163398 9.302889 32 H 3.329305 4.966740 6.102414 10.940412 2.143396 33 H 2.968136 2.734434 4.159939 9.479768 2.160925 34 H 4.072509 3.303534 3.919849 11.136499 2.194391 35 H 2.799419 5.293158 7.178367 9.319606 2.833891 36 H 4.064506 5.510435 6.986862 11.066684 2.768308 37 H 3.257275 6.387231 7.988548 10.135109 3.502384 38 H 3.792723 1.917768 4.052258 9.743657 1.934183 39 H 5.279520 3.546138 4.960080 11.537768 2.710504 40 H 7.586392 6.078188 5.814091 15.073756 4.730559 41 H 7.581717 5.306687 5.862215 14.000040 4.714273 42 H 6.411247 3.228129 2.153158 12.901016 4.016813 43 H 3.359273 7.332938 8.684354 7.746579 5.836435 44 H 7.099116 2.103221 2.150437 11.910641 4.961050 45 H 4.111163 8.216765 9.829345 5.633541 7.108591 46 H 2.449314 5.886335 8.046082 5.652444 4.880092 47 H 5.847183 9.637781 11.398987 3.494314 8.904796 48 H 4.844582 7.763526 9.920231 3.495027 7.270919 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910657 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815497 4.490974 17 C 3.574602 3.638406 1.397082 3.634813 4.922746 18 C 3.676212 4.456678 5.914873 4.280824 2.221017 19 C 4.438923 4.407585 2.451916 4.835169 5.829493 20 C 4.749003 4.804776 2.442769 4.687725 6.175761 21 C 4.909941 2.534026 3.634212 6.128981 5.439058 22 C 3.914240 4.585998 6.197325 4.757758 2.438790 23 C 5.074065 5.089199 2.798017 5.178834 6.532325 24 C 4.942788 5.582796 7.054385 5.333758 3.585119 25 C 5.644430 3.478951 4.239368 6.575037 6.147305 26 C 6.174296 6.689305 8.338092 6.625604 4.732210 27 C 5.223747 5.875288 7.086135 5.359631 4.123701 28 C 7.366293 7.826491 9.445894 7.697771 5.979906 29 C 6.586620 7.140515 8.356305 6.634295 5.509399 30 C 7.548871 8.029340 9.459590 7.706710 6.310197 31 C 8.923279 9.353646 10.760058 9.011937 7.720581 32 H 1.094152 2.815107 2.634556 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149901 2.577707 34 H 2.768077 1.089821 2.828882 4.236819 3.133367 35 H 2.167458 4.190733 3.543047 1.090968 2.748134 36 H 2.172180 4.239850 2.696460 1.092975 3.443038 37 H 2.164179 4.703080 4.011840 1.093115 2.718960 38 H 3.222907 2.410416 2.733134 3.787115 3.751504 39 H 3.766647 3.870780 2.131077 3.653701 4.951642 40 H 5.147963 5.092832 3.427755 5.608556 6.468564 41 H 5.633612 5.711391 3.427791 5.397043 7.033971 42 H 5.103166 2.873593 3.943444 6.408185 5.626063 43 H 4.947997 5.465558 7.199420 5.796730 3.498568 44 H 6.490817 4.461996 5.036977 7.289451 6.982577 45 H 6.362572 6.836558 8.595454 6.947052 4.864008 46 H 4.570772 5.310976 6.255421 4.579329 3.716539 47 H 8.305817 8.711468 10.422775 8.680766 6.876344 48 H 7.048975 7.594170 8.615214 6.951228 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647833 6.826176 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781764 4.309106 6.827472 4.543661 4.997727 22 C 6.662616 7.301200 1.373788 8.015468 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386288 24 C 7.925060 7.809671 1.470285 9.275887 9.177870 25 C 4.912172 4.342334 7.250515 5.585160 5.076782 26 C 9.127203 9.158421 2.511253 10.494136 10.525072 27 C 8.140921 7.606740 2.482740 9.439745 8.975046 28 C 10.326647 10.156586 3.780624 11.685517 11.535635 29 C 9.462366 8.776061 3.762772 10.744385 10.134188 30 C 10.482955 9.991073 4.273865 11.805235 11.364140 31 C 11.829596 11.210148 5.702428 13.137353 12.573373 32 H 2.737799 3.858630 4.307650 3.969672 4.826111 33 H 4.140003 4.492567 3.631664 5.471888 5.749162 34 H 2.893254 4.122131 4.798135 4.169418 5.116658 35 H 4.551238 3.846309 4.098237 5.569457 4.994489 36 H 3.348439 3.009598 5.347759 4.130435 3.848965 37 H 4.528407 4.636723 4.297036 5.490391 5.579892 38 H 4.023036 2.900100 4.938673 5.077838 4.220810 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657227 1.083440 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714906 4.803123 7.102357 4.405317 5.371403 43 H 7.581396 8.341023 2.220567 8.923291 9.593640 44 H 5.798497 4.892563 7.953101 6.368152 5.533627 45 H 9.240646 9.541333 2.745902 10.611867 10.883755 46 H 7.391011 6.660415 2.670817 8.642630 8.014213 47 H 11.251057 11.180442 4.655795 12.619625 12.559108 48 H 9.810341 8.867568 4.630082 11.036506 10.190925 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077945 8.854758 0.000000 24 C 7.822952 2.538639 9.811936 0.000000 25 C 2.090977 7.663030 5.632907 7.946374 0.000000 26 C 8.830660 3.025701 11.106255 1.403773 9.025284 27 C 8.031167 3.778099 9.783547 1.403212 7.805928 28 C 9.876405 4.409679 12.213745 2.425948 9.857873 29 C 9.165652 4.960028 11.018948 2.426825 8.749926 30 C 10.033563 5.219238 12.179920 2.803774 9.736845 31 C 11.262277 6.624175 13.451626 4.232355 10.816467 32 H 4.950271 4.211314 4.844228 5.688428 6.038185 33 H 3.198284 3.824951 6.132055 4.663270 3.871269 34 H 2.646830 4.614803 5.108139 6.064839 4.137726 35 H 6.410497 4.871164 5.727878 4.901394 6.527616 36 H 6.153619 5.781472 4.316395 6.398539 6.582250 37 H 7.009697 4.633994 5.933041 5.355783 7.593167 38 H 3.677170 5.671219 5.124644 5.634730 3.139007 39 H 4.687862 7.285987 3.372942 7.434718 4.277018 40 H 5.057936 8.515110 2.162728 9.989818 6.336216 41 H 5.779415 9.439988 2.145514 9.850576 5.539735 42 H 1.081145 6.945178 5.175620 8.212604 3.150593 43 H 7.615045 1.080595 9.826145 2.948869 8.471582 44 H 3.136721 8.480714 6.223415 8.507946 1.081489 45 H 8.950170 2.727992 11.343149 2.165823 9.370891 46 H 7.464136 4.044413 8.887671 2.147325 7.138281 47 H 10.707028 5.068362 13.198930 3.408811 10.747333 48 H 9.519563 5.902180 11.178848 3.409979 8.883835 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141229 8.078478 7.520791 8.394484 33 H 5.709278 5.018315 6.821905 6.253019 7.061992 34 H 7.066441 6.556509 8.293584 7.862353 8.651191 35 H 6.254620 4.670121 7.192378 5.859868 7.028201 36 H 7.706289 6.351224 8.763591 7.593642 8.719441 37 H 6.540802 5.517263 7.632620 6.772063 7.738297 38 H 6.935339 5.327457 7.797735 6.402723 7.570115 39 H 8.812965 7.053323 9.703385 8.130305 9.404402 40 H 11.149519 10.261410 12.389643 11.593496 12.598825 41 H 11.224025 9.516268 12.161626 10.597842 11.881630 42 H 9.152985 8.578616 10.278547 9.768822 10.564643 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584318 8.219642 10.304772 9.043103 10.060195 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381690 3.252013 0.000000 34 H 10.014291 2.606443 1.778893 0.000000 35 H 8.269169 3.059450 4.266039 4.749278 0.000000 36 H 9.998169 2.496875 4.716634 4.527120 1.776036 37 H 9.045988 2.473907 4.854756 4.877651 1.774137 38 H 8.739881 4.034339 2.600867 3.460905 3.492484 39 H 10.554828 4.319104 4.530184 4.581183 3.546098 40 H 13.957629 4.494128 6.149624 4.650798 6.438525 41 H 13.028015 5.806065 6.602121 6.116134 5.556525 42 H 11.839192 4.914930 3.580441 2.546762 6.846240 43 H 6.635086 5.143174 4.667323 5.397666 5.926737 44 H 11.043231 6.969127 4.766304 5.189946 7.122163 45 H 4.580846 6.844875 5.869337 7.053065 6.735455 46 H 4.596604 5.573737 4.579974 6.083613 3.784417 47 H 2.676157 8.956405 7.686198 9.113857 8.220990 48 H 2.676175 8.048879 6.773311 8.408227 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990051 4.822006 0.000000 39 H 3.171055 4.711911 2.412317 0.000000 40 H 4.931717 6.133099 6.056540 4.951063 0.000000 41 H 4.521460 6.288569 4.768721 2.498597 4.300559 42 H 6.420201 7.187035 4.508467 5.357801 4.701325 43 H 6.815383 5.592320 6.667678 8.347300 9.354739 44 H 7.266271 8.338897 3.663048 4.661382 7.154456 45 H 8.031102 6.780924 7.434405 9.307905 11.178509 46 H 5.501848 4.871547 4.463189 6.051690 9.516074 47 H 9.757545 8.561721 8.811073 10.753979 13.285807 48 H 7.827098 7.163582 6.518361 8.116611 11.943082 41 42 43 44 45 41 H 0.000000 42 H 6.242842 0.000000 43 H 10.485515 7.610424 0.000000 44 H 5.807396 4.167790 9.291533 0.000000 45 H 11.655223 9.150308 2.249894 10.011693 0.000000 46 H 8.507531 8.072206 4.798738 7.528739 4.298429 47 H 13.207474 11.062089 4.700783 11.199815 2.451540 48 H 10.549788 10.209455 6.348170 9.062099 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741166 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3355396246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3463 3268. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000400 -0.000003133 -0.000002158 2 9 0.000000295 -0.000002335 -0.000000766 3 9 -0.000000159 0.000001415 -0.000000195 4 8 -0.000000177 0.000001517 0.000000634 5 7 0.000000088 -0.000001028 0.000002983 6 7 0.000000013 -0.000000211 -0.000001256 7 7 -0.000000295 0.000000371 0.000003720 8 7 0.000000073 -0.000001171 0.000005206 9 7 -0.000000382 0.000002453 0.000000009 10 6 -0.000000033 0.000000014 0.000000117 11 6 0.000000143 -0.000000383 -0.000001708 12 6 0.000000123 -0.000001355 0.000001309 13 6 -0.000000014 0.000000458 -0.000000079 14 6 -0.000000024 0.000001081 -0.000002861 15 6 0.000000290 -0.000001100 -0.000001656 16 6 0.000000090 -0.000000805 -0.000000285 17 6 -0.000000262 0.000001980 0.000000329 18 6 0.000000175 -0.000001183 -0.000001541 19 6 0.000000063 -0.000000477 -0.000000506 20 6 -0.000000336 0.000002323 0.000000302 21 6 0.000000007 -0.000001894 0.000003874 22 6 0.000000465 -0.000002833 -0.000001868 23 6 -0.000000085 0.000001107 -0.000000183 24 6 0.000000130 -0.000000458 -0.000001132 25 6 -0.000000277 0.000000338 0.000005122 26 6 0.000000195 -0.000001338 -0.000001328 27 6 -0.000000106 0.000001240 -0.000000794 28 6 0.000000042 -0.000000633 -0.000000963 29 6 -0.000000272 0.000001963 -0.000000418 30 6 -0.000000138 0.000001070 -0.000000599 31 6 -0.000000036 0.000001855 -0.000000356 32 1 0.000000257 -0.000001367 -0.000002116 33 1 0.000000138 -0.000001498 0.000001421 34 1 0.000000256 -0.000002518 0.000000910 35 1 -0.000000160 0.000002075 -0.000002439 36 1 -0.000000085 0.000001572 -0.000002916 37 1 0.000000071 0.000000724 -0.000004113 38 1 -0.000000299 0.000001534 0.000001802 39 1 -0.000000371 0.000002942 0.000000644 40 1 0.000000212 -0.000001460 -0.000000801 41 1 -0.000000443 0.000003562 0.000000551 42 1 0.000000237 -0.000003039 0.000003488 43 1 0.000000560 -0.000003822 -0.000001997 44 1 -0.000000386 0.000001188 0.000006089 45 1 0.000000395 -0.000002642 -0.000001607 46 1 -0.000000210 0.000001932 -0.000000642 47 1 0.000000224 -0.000001320 -0.000001088 48 1 -0.000000391 0.000003289 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001648 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 0.000000032 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 100 DE= 2.86D-11 DEPred=-4.12D-12 R=-6.96D+00 Trust test=-6.96D+00 RLast= 5.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00031 0.00191 0.00304 0.00367 0.00423 Eigenvalues --- 0.00544 0.00995 0.01248 0.01452 0.01513 Eigenvalues --- 0.01795 0.01841 0.01927 0.02063 0.02068 Eigenvalues --- 0.02128 0.02132 0.02161 0.02166 0.02178 Eigenvalues --- 0.02188 0.02199 0.02207 0.02215 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02290 0.02459 Eigenvalues --- 0.02507 0.02771 0.03005 0.03864 0.04316 Eigenvalues --- 0.04802 0.04975 0.05254 0.05569 0.05600 Eigenvalues --- 0.05687 0.05918 0.06232 0.06444 0.06899 Eigenvalues --- 0.07680 0.08111 0.08847 0.09361 0.12278 Eigenvalues --- 0.13622 0.14695 0.15325 0.15967 0.15998 Eigenvalues --- 0.16005 0.16010 0.16018 0.16023 0.16045 Eigenvalues --- 0.16094 0.16125 0.16340 0.16563 0.17502 Eigenvalues --- 0.18292 0.18671 0.19914 0.20801 0.22094 Eigenvalues --- 0.22518 0.22832 0.22871 0.23538 0.24028 Eigenvalues --- 0.24275 0.24368 0.24784 0.24975 0.25010 Eigenvalues --- 0.25273 0.25779 0.25845 0.26270 0.27041 Eigenvalues --- 0.28359 0.29029 0.29692 0.30816 0.31840 Eigenvalues --- 0.32400 0.33373 0.33542 0.34376 0.34449 Eigenvalues --- 0.34531 0.34551 0.34759 0.34882 0.35249 Eigenvalues --- 0.35409 0.35456 0.35489 0.35507 0.35547 Eigenvalues --- 0.35609 0.35704 0.35932 0.36083 0.36283 Eigenvalues --- 0.38232 0.41261 0.41752 0.41990 0.42557 Eigenvalues --- 0.42863 0.43513 0.43903 0.45711 0.45961 Eigenvalues --- 0.46799 0.46895 0.47297 0.47587 0.47888 Eigenvalues --- 0.48113 0.48547 0.49451 0.52172 0.52475 Eigenvalues --- 0.53466 0.55463 0.55707 0.58016 0.61599 Eigenvalues --- 0.62048 0.66028 1.26734 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-2.02151275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.09860720D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 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0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-1.259176D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715067 2.562904 2 9 0 -3.569142 -1.141876 1.732323 3 9 0 -7.010476 -1.112018 -1.437603 4 8 0 -0.873477 0.289508 -1.258832 5 7 0 -2.130142 2.040755 0.730021 6 7 0 1.550128 -1.017931 0.230151 7 7 0 -1.822753 2.742855 -0.383060 8 7 0 -3.484040 3.761750 0.750003 9 7 0 8.660222 0.931301 -1.670414 10 6 0 -1.561189 -0.210104 -0.138949 11 6 0 -0.886814 -1.562563 0.256365 12 6 0 -1.437731 0.801623 1.025171 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805415 -2.514210 -0.940376 15 6 0 0.478304 -1.383669 0.866438 16 6 0 -3.968968 -0.907069 0.462175 17 6 0 -3.519364 -0.243094 -1.770072 18 6 0 2.652037 -0.968866 1.055485 19 6 0 -5.304215 -1.134343 0.171275 20 6 0 -4.851060 -0.457126 -2.113400 21 6 0 -3.121515 2.659977 1.389419 22 6 0 2.404126 -1.316523 2.361229 23 6 0 -5.722507 -0.899723 -1.130303 24 6 0 3.948660 -0.565587 0.491683 25 6 0 -2.664970 3.762543 -0.327584 26 6 0 5.114085 -0.524634 1.273147 27 6 0 4.033010 -0.209903 -0.863078 28 6 0 6.325900 -0.140937 0.723250 29 6 0 5.239883 0.175432 -1.424855 30 6 0 6.396323 0.212377 -0.632980 31 6 0 7.644065 0.608599 -1.204814 32 1 0 -1.527246 -2.012064 1.021195 33 1 0 -0.379675 1.026508 1.181813 34 1 0 -1.858857 0.401627 1.947323 35 1 0 -0.152159 -2.101193 -1.710366 36 1 0 -1.796922 -2.678414 -1.369964 37 1 0 -0.404164 -3.480221 -0.623013 38 1 0 -1.071865 1.244820 -1.315732 39 1 0 -2.815579 0.094658 -2.522320 40 1 0 -5.989143 -1.481694 0.935516 41 1 0 -5.210975 -0.287001 -3.121819 42 1 0 -3.534950 2.283567 2.314764 43 1 0 3.087241 -1.361462 3.197302 44 1 0 -2.679206 4.528682 -1.090767 45 1 0 5.081689 -0.795783 2.323089 46 1 0 3.134167 -0.240024 -1.468320 47 1 0 7.219922 -0.113505 1.336935 48 1 0 5.293118 0.448588 -2.473420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611317 4.273463 6.297539 0.000000 5 N 5.076317 3.633796 6.201308 2.932850 0.000000 6 N 2.562360 5.336553 8.722052 3.130547 4.811426 7 N 5.931111 4.755613 6.548631 2.772546 1.351437 8 N 7.156896 5.001774 6.401171 4.786118 2.189808 9 N 9.352731 12.862115 15.805066 9.564136 11.109677 10 C 3.861739 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672967 2.969876 6.386138 2.407761 1.449826 13 C 5.017735 2.372201 4.139038 2.420101 2.919232 14 C 3.916031 4.082255 6.380922 2.822566 5.029198 15 C 1.749974 4.146087 7.839912 3.023840 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260280 9.979987 4.401002 5.659769 19 C 6.536644 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136292 4.661313 21 C 5.959666 3.843441 6.110975 4.205477 1.342037 22 C 1.712012 6.008822 10.154195 5.140706 5.872967 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641246 11.141068 5.200816 6.618282 25 C 7.073244 5.395746 6.623964 4.017293 2.090245 26 C 4.702504 8.717238 12.437771 6.551689 7.704222 27 C 4.977126 8.086865 11.095155 4.947691 6.751879 28 C 6.077596 9.996597 13.545155 7.479636 8.732954 29 C 6.294649 9.449972 12.317831 6.116677 7.901910 30 C 6.767110 10.331464 13.496062 7.297097 8.826174 31 C 8.191693 11.722923 14.757041 8.523687 10.066269 32 H 2.767190 2.330723 6.076313 3.305022 4.107750 33 H 3.271543 3.895850 7.443262 2.596875 2.072909 34 H 3.416551 2.313806 6.347285 3.356036 2.059651 35 H 4.384788 4.944509 6.934651 2.537643 5.198427 36 H 4.784295 3.889203 5.444200 3.110252 5.176054 37 H 3.821150 4.586126 7.065076 3.851672 5.940613 38 H 5.208558 4.606881 6.390355 0.977352 2.436918 39 H 6.469777 4.494315 4.497759 2.325109 3.851602 40 H 6.938147 2.570366 2.609881 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867156 3.474776 6.139180 4.881629 2.131632 43 H 2.446142 6.819224 11.113436 6.186285 6.699526 44 H 8.006424 6.396644 7.120231 4.610802 3.131536 45 H 4.433274 8.677883 12.667409 7.033634 7.911657 46 H 4.909588 7.482767 10.182096 4.047900 6.143908 47 H 6.775668 10.845173 14.532698 8.509027 9.614202 48 H 7.118503 9.937681 12.445354 6.287084 8.240257 6 7 8 9 10 6 N 0.000000 7 N 5.088798 0.000000 8 N 6.961210 2.254296 0.000000 9 N 7.613481 10.715959 12.702478 0.000000 10 C 3.235600 2.974554 4.501468 10.398338 0.000000 11 C 2.497198 4.452131 5.944541 10.053742 1.562113 12 C 3.587496 2.428937 3.609079 10.452351 1.547258 13 C 4.676022 3.424878 4.416611 11.840953 1.535096 14 C 3.026147 5.383522 7.029942 10.099643 2.553896 15 C 1.299012 4.887158 6.495311 8.873471 2.558826 16 C 5.525083 4.317709 4.702752 12.939242 2.577695 17 C 5.504635 3.703806 4.731892 12.236480 2.548745 18 C 1.377602 5.989160 7.753934 6.865817 4.444510 19 C 6.855584 5.240280 5.255444 14.236018 3.867907 20 C 6.839732 4.733349 5.278895 13.589654 3.844831 21 C 6.057653 2.198939 1.324455 12.294724 3.606646 22 C 2.315159 6.471180 7.940743 7.774676 4.816510 23 C 7.399732 5.388398 5.502329 14.508869 4.333005 24 C 2.454785 6.709707 8.604510 5.395753 5.557202 25 C 6.397738 1.323696 1.353540 11.750706 4.127450 26 C 3.746061 7.844694 9.621565 4.833155 6.830243 27 C 2.830683 6.575649 8.653444 4.833759 5.640871 28 C 4.880601 8.714398 10.557775 3.511179 7.934378 29 C 4.216331 7.586687 9.679799 3.511461 6.932299 30 C 5.073881 8.603429 10.589252 2.591980 7.984019 31 C 6.468446 9.739146 11.730234 1.163398 9.302851 32 H 3.329306 4.966741 6.102419 10.940414 2.143396 33 H 2.968085 2.734438 4.159939 9.479663 2.160925 34 H 4.072469 3.303534 3.919850 11.136409 2.194391 35 H 2.799436 5.293149 7.178367 9.319639 2.833890 36 H 4.064519 5.510427 6.986869 11.066715 2.768307 37 H 3.257302 6.387226 7.988552 10.135170 3.502384 38 H 3.792709 1.917764 4.052257 9.743593 1.934183 39 H 5.279522 3.546137 4.960091 11.537752 2.710504 40 H 7.586383 6.078179 5.814092 15.073729 4.730559 41 H 7.581720 5.306683 5.862227 14.000034 4.714273 42 H 6.411202 3.228129 2.153158 12.900871 4.016819 43 H 3.359273 7.332970 8.684371 7.746582 5.836446 44 H 7.099084 2.103221 2.150437 11.910489 4.961049 45 H 4.111163 8.216843 9.829415 5.633540 7.108620 46 H 2.449311 5.886120 8.045857 5.652445 4.880009 47 H 5.847181 9.637798 11.398987 3.494314 8.904801 48 H 4.844580 7.763304 9.919980 3.495028 7.270843 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530103 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815510 4.490969 17 C 3.574600 3.638408 1.397082 3.634815 4.922748 18 C 3.676212 4.456653 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835184 5.829489 20 C 4.749002 4.804777 2.442769 4.687731 6.175762 21 C 4.909943 2.534026 3.634219 6.128987 5.439052 22 C 3.914240 4.586006 6.197327 4.757751 2.438790 23 C 5.074065 5.089200 2.798016 5.178845 6.532323 24 C 4.942787 5.582748 7.054373 5.333774 3.585118 25 C 5.644430 3.478952 4.239367 6.575035 6.147305 26 C 6.174296 6.689300 8.338096 6.625599 4.732210 27 C 5.223745 5.875175 7.086097 5.359679 4.123698 28 C 7.366291 7.826464 9.445889 7.697774 5.979905 29 C 6.586618 7.140396 8.356265 6.634343 5.509396 30 C 7.548870 8.029264 9.459566 7.706737 6.310196 31 C 8.923277 9.353561 10.760030 9.011968 7.720579 32 H 1.094152 2.815114 2.634550 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149894 2.577701 34 H 2.768077 1.089821 2.828882 4.236821 3.133356 35 H 2.167457 4.190727 3.543057 1.090968 2.748134 36 H 2.172181 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718960 38 H 3.222907 2.410416 2.733131 3.787109 3.751512 39 H 3.766644 3.870782 2.131077 3.653697 4.951646 40 H 5.147965 5.092831 3.427754 5.608573 6.468558 41 H 5.633609 5.711392 3.427791 5.397047 7.033973 42 H 5.103170 2.873593 3.943457 6.408195 5.626054 43 H 4.947996 5.465571 7.199423 5.796721 3.498568 44 H 6.490816 4.461997 5.036975 7.289446 6.982579 45 H 6.362572 6.836602 8.595476 6.947027 4.864010 46 H 4.570769 5.310816 6.255364 4.579405 3.716534 47 H 8.305816 8.711465 10.422780 8.680758 6.876344 48 H 7.048973 7.594018 8.615157 6.951295 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309117 6.827439 4.543668 4.997739 22 C 6.662610 7.301207 1.373788 8.015461 8.567297 23 C 2.368743 2.386275 8.655371 1.387126 1.386287 24 C 7.925043 7.809668 1.470285 9.275874 9.177869 25 C 4.912169 4.342336 7.250495 5.585156 5.076783 26 C 9.127200 9.158432 2.511254 10.494133 10.525082 27 C 8.140884 7.606714 2.482739 9.439717 8.975028 28 C 10.326637 10.156590 3.780624 11.685509 11.535640 29 C 9.462326 8.776032 3.762771 10.744354 10.134167 30 C 10.482928 9.991060 4.273865 11.805214 11.364132 31 C 11.829566 11.210131 5.702428 13.137329 12.573362 32 H 2.737795 3.858621 4.307650 3.969667 4.826101 33 H 4.140003 4.492567 3.631633 5.471888 5.749163 34 H 2.893254 4.122133 4.798104 4.169418 5.116660 35 H 4.551252 3.846318 4.098245 5.569475 4.994503 36 H 3.348460 3.009597 5.347766 4.130458 3.848971 37 H 4.528418 4.636724 4.297048 5.490404 5.579896 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352757 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714918 4.803139 7.102318 4.405332 5.371422 43 H 7.581390 8.341030 2.220567 8.923282 9.593644 44 H 5.798492 4.892562 7.953087 6.368145 5.533625 45 H 9.240658 9.541359 2.745903 10.611877 10.883777 46 H 7.390959 6.660370 2.670815 8.642590 8.014181 47 H 11.251054 11.180454 4.655795 12.619624 12.559120 48 H 9.810289 8.867523 4.630082 11.036465 10.190892 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822888 2.538640 9.811930 0.000000 25 C 2.090977 7.663052 5.632905 7.946320 0.000000 26 C 8.830650 3.025704 11.106259 1.403773 9.025293 27 C 8.031014 3.778098 9.783526 1.403212 7.805769 28 C 9.876364 4.409682 12.213744 2.425948 9.857848 29 C 9.165483 4.960028 11.018925 2.426825 8.749746 30 C 10.033449 5.219239 12.179908 2.803774 9.736733 31 C 11.262145 6.624177 13.451611 4.232355 10.816335 32 H 4.950278 4.211312 4.844220 5.688429 6.038188 33 H 3.198282 3.824965 6.132055 4.663210 3.871272 34 H 2.646830 4.614800 5.108140 6.064787 4.137726 35 H 6.410498 4.871158 5.727895 4.901410 6.527611 36 H 6.153630 5.781466 4.316411 6.398553 6.582248 37 H 7.009702 4.633981 5.933051 5.355812 7.593165 38 H 3.677170 5.671246 5.124639 5.634713 3.139004 39 H 4.687874 7.286000 3.372942 7.434720 4.277023 40 H 5.057940 8.515098 2.162728 9.989803 6.336211 41 H 5.779429 9.439994 2.145514 9.850580 5.539738 42 H 1.081145 6.945173 5.175638 8.212534 3.150593 43 H 7.615056 1.080595 9.826141 2.948871 8.471611 44 H 3.136721 8.480740 6.223410 8.507898 1.081489 45 H 8.950227 2.727997 11.343164 2.165824 9.370972 46 H 7.463929 4.044410 8.887639 2.147325 7.138053 47 H 10.707021 5.068365 13.198935 3.408810 10.747347 48 H 9.519340 5.902180 11.178815 3.409979 8.883585 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709271 5.018175 6.821873 6.252877 7.061900 34 H 7.066427 6.556403 8.293551 7.862242 8.651114 35 H 6.254615 4.670173 7.192381 5.859919 7.028228 36 H 7.706284 6.351267 8.763594 7.593686 8.719466 37 H 6.540794 5.517348 7.632628 6.772150 7.738347 38 H 6.935361 5.327369 7.797737 6.402628 7.570067 39 H 8.812982 7.053298 9.703395 8.130278 9.404393 40 H 11.149512 10.261381 12.389631 11.593465 12.598802 41 H 11.224039 9.516255 12.161636 10.597828 11.881627 42 H 9.152965 8.578467 10.278497 9.768657 10.564526 43 H 2.917319 4.325189 4.254354 5.325434 5.300760 44 H 9.584334 8.219481 10.304753 9.042917 10.060083 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381589 3.252020 0.000000 34 H 10.014206 2.606451 1.778893 0.000000 35 H 8.269199 3.059449 4.266026 4.749275 0.000000 36 H 9.998198 2.496876 4.716630 4.527128 1.776036 37 H 9.046045 2.473907 4.854751 4.877654 1.774137 38 H 8.739823 4.034340 2.600869 3.460905 3.492477 39 H 10.554814 4.319094 4.530185 4.581185 3.546102 40 H 13.957603 4.494124 6.149623 4.650797 6.438544 41 H 13.028010 5.806054 6.602122 6.116135 5.556538 42 H 11.839059 4.914941 3.580438 2.546763 6.846245 43 H 6.635089 5.143172 4.667344 5.397668 5.926729 44 H 11.043096 6.969129 4.766308 5.189947 7.122156 45 H 4.580847 6.844873 5.869391 7.053096 6.735430 46 H 4.596605 5.573740 4.579781 6.083471 3.784504 47 H 2.676157 8.956404 7.686194 9.113845 8.220981 48 H 2.676175 8.048883 6.773131 8.408087 6.060914 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822002 0.000000 39 H 3.171043 4.711905 2.412316 0.000000 40 H 4.931743 6.133116 6.056536 4.951063 0.000000 41 H 4.521461 6.288570 4.768717 2.498596 4.300559 42 H 6.420220 7.187045 4.508468 5.357817 4.701338 43 H 6.815375 5.592304 6.667709 8.347314 9.354725 44 H 7.266265 8.338893 3.663045 4.661385 7.154448 45 H 8.031079 6.780878 7.434467 9.307938 11.178512 46 H 5.501914 4.871674 4.463042 6.051644 9.516036 47 H 9.757538 8.561709 8.811096 10.753998 13.285800 48 H 7.827159 7.163698 6.518223 8.116565 11.943042 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485521 7.610422 0.000000 44 H 5.807395 4.167790 9.291568 0.000000 45 H 11.655248 9.150351 2.249903 10.011784 0.000000 46 H 8.507506 8.072011 4.798736 7.528506 4.298429 47 H 13.207490 11.062070 4.700789 11.199838 2.451539 48 H 10.549762 10.209243 6.348171 9.061835 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3371104610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000003 0.000002 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 2347 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000003379 -0.000002071 2 9 0.000000324 -0.000002341 -0.000000701 3 9 -0.000000005 0.000001426 -0.000000157 4 8 -0.000000189 0.000001453 0.000000592 5 7 0.000000004 -0.000001201 0.000002800 6 7 0.000000141 -0.000000359 -0.000001470 7 7 0.000000044 0.000000461 0.000003822 8 7 -0.000000048 -0.000001076 0.000005472 9 7 -0.000000182 0.000002470 -0.000000116 10 6 0.000000008 0.000000301 0.000000025 11 6 0.000000136 -0.000000557 -0.000001599 12 6 0.000000106 -0.000001283 0.000001411 13 6 -0.000000052 0.000000368 0.000000038 14 6 -0.000000001 0.000001056 -0.000002933 15 6 0.000000085 -0.000000837 -0.000001617 16 6 -0.000000033 -0.000000787 -0.000000515 17 6 -0.000000341 0.000001975 0.000000254 18 6 0.000000132 -0.000001302 -0.000001477 19 6 0.000000259 -0.000000498 -0.000000341 20 6 -0.000000208 0.000002358 0.000000315 21 6 -0.000000074 -0.000001732 0.000003881 22 6 0.000000451 -0.000002609 -0.000001796 23 6 -0.000000386 0.000001073 -0.000000269 24 6 0.000000152 -0.000000422 -0.000001159 25 6 -0.000000357 0.000000034 0.000005092 26 6 0.000000305 -0.000001344 -0.000001196 27 6 -0.000000121 0.000001257 -0.000000893 28 6 0.000000177 -0.000000598 -0.000000936 29 6 -0.000000230 0.000001976 -0.000000453 30 6 -0.000000059 0.000001096 -0.000000696 31 6 -0.000000487 0.000001746 -0.000000089 32 1 0.000000268 -0.000001310 -0.000002156 33 1 0.000000112 -0.000001511 0.000001426 34 1 0.000000287 -0.000002470 0.000000830 35 1 -0.000000154 0.000002077 -0.000002439 36 1 -0.000000050 0.000001595 -0.000002887 37 1 0.000000047 0.000000738 -0.000004090 38 1 -0.000000272 0.000001537 0.000001811 39 1 -0.000000360 0.000002957 0.000000689 40 1 0.000000177 -0.000001473 -0.000000826 41 1 -0.000000488 0.000003566 0.000000519 42 1 0.000000245 -0.000003049 0.000003417 43 1 0.000000564 -0.000003789 -0.000002049 44 1 -0.000000363 0.000001179 0.000006084 45 1 0.000000331 -0.000002628 -0.000001658 46 1 -0.000000178 0.000001916 -0.000000645 47 1 0.000000193 -0.000001318 -0.000001107 48 1 -0.000000401 0.000003256 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000052 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 16 17 18 19 20 21 22 23 24 25 26 27 28 101 DE= -3.41D-11 DEPred=-1.26D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 -1 Eigenvalues --- 0.00040 0.00249 0.00306 0.00325 0.00476 Eigenvalues --- 0.00542 0.00993 0.01220 0.01448 0.01511 Eigenvalues --- 0.01793 0.01847 0.01922 0.02060 0.02066 Eigenvalues --- 0.02127 0.02131 0.02161 0.02168 0.02177 Eigenvalues --- 0.02186 0.02195 0.02205 0.02215 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02460 Eigenvalues --- 0.02507 0.02778 0.02996 0.03869 0.04410 Eigenvalues --- 0.04808 0.04975 0.05268 0.05578 0.05600 Eigenvalues --- 0.05681 0.05892 0.06231 0.06448 0.06952 Eigenvalues --- 0.07657 0.07993 0.08811 0.09314 0.12394 Eigenvalues --- 0.13101 0.14410 0.15337 0.15912 0.15983 Eigenvalues --- 0.16002 0.16008 0.16011 0.16018 0.16043 Eigenvalues --- 0.16074 0.16125 0.16337 0.16617 0.17496 Eigenvalues --- 0.18413 0.18617 0.19731 0.20313 0.22009 Eigenvalues --- 0.22474 0.22805 0.23097 0.23664 0.23881 Eigenvalues --- 0.24246 0.24313 0.24805 0.24970 0.25013 Eigenvalues --- 0.25287 0.25731 0.25846 0.26274 0.26991 Eigenvalues --- 0.28359 0.29296 0.29807 0.30447 0.31483 Eigenvalues --- 0.32456 0.32888 0.33335 0.34377 0.34448 Eigenvalues --- 0.34534 0.34550 0.34761 0.34843 0.35235 Eigenvalues --- 0.35409 0.35450 0.35485 0.35508 0.35540 Eigenvalues --- 0.35602 0.35694 0.35922 0.36074 0.36243 Eigenvalues --- 0.38124 0.41145 0.41504 0.41964 0.42446 Eigenvalues --- 0.42947 0.43450 0.43831 0.45716 0.45892 Eigenvalues --- 0.46762 0.46907 0.47291 0.47570 0.47885 Eigenvalues --- 0.48111 0.48523 0.49450 0.51975 0.52533 Eigenvalues --- 0.53486 0.55112 0.55511 0.57816 0.61658 Eigenvalues --- 0.62027 0.65964 1.26547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.83408587D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19825 0.80175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 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0.00000 -3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 -0.00000 -0.00000 0.00000 0.00000 -3.09917 D49 0.04744 -0.00000 -0.00000 0.00000 0.00000 0.04744 D50 1.12381 -0.00000 -0.00000 0.00000 0.00000 1.12381 D51 -2.01276 -0.00000 -0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 -0.00000 0.00000 0.00000 -0.98902 D53 2.15760 0.00000 -0.00000 0.00000 -0.00000 2.15760 D54 1.12783 0.00000 -0.00000 0.00000 0.00000 1.12783 D55 -0.97540 0.00000 -0.00000 0.00000 0.00000 -0.97540 D56 -3.06330 0.00000 -0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 -0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 -0.00000 0.00000 0.00000 1.06216 D62 -1.02574 -0.00000 -0.00000 0.00000 0.00000 -1.02574 D63 1.92810 -0.00000 -0.00003 0.00001 -0.00002 1.92809 D64 -1.24482 -0.00000 -0.00003 0.00001 -0.00002 -1.24484 D65 -2.17190 -0.00000 -0.00003 0.00001 -0.00002 -2.17192 D66 0.93836 -0.00000 -0.00003 0.00001 -0.00002 0.93835 D67 -0.10963 -0.00000 -0.00003 0.00001 -0.00002 -0.10965 D68 3.00063 -0.00000 -0.00003 0.00001 -0.00002 3.00062 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 -0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D73 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D74 0.00788 -0.00000 -0.00000 0.00000 -0.00000 0.00788 D75 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00425 D76 -3.12902 -0.00000 -0.00000 0.00000 -0.00000 -3.12902 D77 -3.13847 -0.00000 -0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 -0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D86 3.13916 -0.00000 -0.00001 -0.00000 -0.00001 3.13915 D87 -3.14084 0.00000 0.00001 -0.00000 0.00001 -3.14084 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11636 -0.00000 -0.00006 -0.00001 -0.00007 -3.11642 D90 0.02561 -0.00000 -0.00006 -0.00001 -0.00007 0.02554 D91 0.02448 -0.00000 -0.00006 -0.00001 -0.00007 0.02441 D92 -3.11674 -0.00000 -0.00006 -0.00001 -0.00007 -3.11681 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 -0.00001 0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 -0.00001 0.00000 -0.00001 0.00257 D103 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00001 -0.00000 -0.00001 -3.13938 D105 3.14101 0.00000 0.00001 -0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 -0.00000 0.00001 0.00000 0.00001 3.13948 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.449531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715048 2.562898 2 9 0 -3.569144 -1.141896 1.732312 3 9 0 -7.010470 -1.112021 -1.437623 4 8 0 -0.873478 0.289534 -1.258821 5 7 0 -2.130160 2.040752 0.730048 6 7 0 1.550132 -1.017927 0.230142 7 7 0 -1.822775 2.742866 -0.383025 8 7 0 -3.484068 3.761739 0.750050 9 7 0 8.660244 0.931243 -1.670425 10 6 0 -1.561191 -0.210094 -0.138945 11 6 0 -0.886810 -1.562554 0.256356 12 6 0 -1.437741 0.801621 1.025185 13 6 0 -3.038174 -0.457744 -0.476160 14 6 0 -0.805407 -2.514189 -0.940395 15 6 0 0.478307 -1.383660 0.866430 16 6 0 -3.968968 -0.907078 0.462165 17 6 0 -3.519362 -0.243076 -1.770074 18 6 0 2.652040 -0.968856 1.055478 19 6 0 -5.304214 -1.134355 0.171259 20 6 0 -4.851056 -0.457111 -2.113407 21 6 0 -3.121537 2.659961 1.389454 22 6 0 2.404126 -1.316503 2.361224 23 6 0 -5.722504 -0.899723 -1.130318 24 6 0 3.948666 -0.565586 0.491676 25 6 0 -2.664999 3.762548 -0.327538 26 6 0 5.114073 -0.524554 1.273162 27 6 0 4.033038 -0.209994 -0.863108 28 6 0 6.325893 -0.140872 0.723265 29 6 0 5.239915 0.175326 -1.424886 30 6 0 6.396338 0.212348 -0.632989 31 6 0 7.644084 0.608554 -1.204824 32 1 0 -1.527240 -2.012065 1.021181 33 1 0 -0.379687 1.026511 1.181832 34 1 0 -1.858866 0.401613 1.947333 35 1 0 -0.152152 -2.101162 -1.710380 36 1 0 -1.796914 -2.678392 -1.369985 37 1 0 -0.404153 -3.480202 -0.623041 38 1 0 -1.071874 1.244845 -1.315713 39 1 0 -2.815577 0.094688 -2.522316 40 1 0 -5.989142 -1.481718 0.935495 41 1 0 -5.210969 -0.286977 -3.121826 42 1 0 -3.534969 2.283539 2.314794 43 1 0 3.087240 -1.361443 3.197298 44 1 0 -2.679239 4.528695 -1.090713 45 1 0 5.081659 -0.795623 2.323124 46 1 0 3.134208 -0.240175 -1.468368 47 1 0 7.219901 -0.113377 1.336967 48 1 0 5.293168 0.448409 -2.473469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076299 3.633793 6.201306 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130552 4.811443 7 N 5.931094 4.755610 6.548626 2.772548 1.351436 8 N 7.156876 5.001771 6.401169 4.786120 2.189808 9 N 9.352730 12.862133 15.805076 9.564156 11.109731 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841109 12 C 3.672950 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259459 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401001 5.659779 19 C 6.536643 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959646 3.843439 6.110975 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140698 5.872959 23 C 7.497742 3.590300 1.341031 4.994386 5.001228 24 C 3.979156 7.641255 11.141071 5.200822 6.618304 25 C 7.073226 5.395742 6.623959 4.017295 2.090244 26 C 4.702503 8.717235 12.437766 6.551675 7.704199 27 C 4.977127 8.086892 11.095170 4.947729 6.751964 28 C 6.077594 9.996598 13.545152 7.479629 8.732947 29 C 6.294650 9.449999 12.317847 6.116714 7.901997 30 C 6.767110 10.331479 13.496069 7.297112 8.826217 31 C 8.191692 11.722940 14.757050 8.523705 10.066319 32 H 2.767192 2.330724 6.076316 3.305023 4.107749 33 H 3.271524 3.895851 7.443262 2.596874 2.072908 34 H 3.416535 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944507 6.934647 2.537646 5.198429 36 H 4.784302 3.889199 5.444196 3.110254 5.176052 37 H 3.821165 4.586123 7.065073 3.851674 5.940613 38 H 5.208546 4.606880 6.390353 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851602 40 H 6.938148 2.570367 2.609880 5.841435 5.228933 41 H 8.360947 5.195107 2.599123 4.755732 5.454048 42 H 5.867136 3.474774 6.139183 4.881630 2.131632 43 H 2.446142 6.819226 11.113436 6.186277 6.699517 44 H 8.006406 6.396640 7.120223 4.610804 3.131536 45 H 4.433272 8.677865 12.667395 7.033602 7.911590 46 H 4.909591 7.482806 10.182120 4.047969 6.144040 47 H 6.775666 10.845166 14.532691 8.509009 9.614170 48 H 7.118505 9.937717 12.445378 6.287140 8.240381 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716020 12.702548 0.000000 10 C 3.235608 2.974554 4.501469 10.398357 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587512 2.428937 3.609078 10.452389 1.547258 13 C 4.676026 3.424876 4.416611 11.840969 1.535096 14 C 3.026140 5.383523 7.029943 10.099629 2.553896 15 C 1.299012 4.887160 6.495312 8.873472 2.558826 16 C 5.525088 4.317705 4.702749 12.939257 2.577695 17 C 5.504637 3.703804 4.731893 12.236493 2.548745 18 C 1.377602 5.989169 7.753944 6.865817 4.444512 19 C 6.855588 5.240275 5.255441 14.236031 3.867906 20 C 6.839733 4.733345 5.278895 13.589665 3.844831 21 C 6.057670 2.198939 1.324455 12.294783 3.606646 22 C 2.315159 6.471172 7.940734 7.774675 4.816506 23 C 7.399734 5.388393 5.502327 14.508880 4.333005 24 C 2.454786 6.709731 8.604536 5.395753 5.557210 25 C 6.397756 1.323696 1.353540 11.750777 4.127450 26 C 3.746062 7.844670 9.621537 4.833155 6.830233 27 C 2.830684 6.575744 8.653544 4.833759 5.640906 28 C 4.880603 8.714391 10.557766 3.511179 7.934374 29 C 4.216333 7.586786 9.679906 3.511461 6.932333 30 C 5.073882 8.603477 10.589305 2.591980 7.984035 31 C 6.468447 9.739202 11.730297 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968105 2.734438 4.159938 9.479705 2.160925 34 H 4.072482 3.303534 3.919849 11.136443 2.194391 35 H 2.799428 5.293152 7.178369 9.319625 2.833891 36 H 4.064513 5.510426 6.986868 11.066702 2.768307 37 H 3.257292 6.387227 7.988552 10.135145 3.502384 38 H 3.792720 1.917766 4.052260 9.743628 1.934182 39 H 5.279522 3.546135 4.960093 11.537765 2.710504 40 H 7.586387 6.078175 5.814088 15.073742 4.730559 41 H 7.581720 5.306679 5.862228 14.000043 4.714273 42 H 6.411218 3.228129 2.153158 12.900927 4.016819 43 H 3.359273 7.332961 8.684360 7.746581 5.836441 44 H 7.099103 2.103221 2.150437 11.910567 4.961049 45 H 4.111164 8.216773 9.829333 5.633540 7.108592 46 H 2.449312 5.886271 8.046009 5.652444 4.880066 47 H 5.847183 9.637764 11.398945 3.494314 8.904788 48 H 4.844581 7.763449 9.920136 3.495027 7.270892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909944 2.534026 3.634219 6.128987 5.439053 22 C 3.914240 4.586000 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532324 24 C 4.942788 5.582766 7.054379 5.333769 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174296 6.689283 8.338088 6.625611 4.732211 27 C 5.223746 5.875240 7.086123 5.359649 4.123700 28 C 7.366293 7.826459 9.445886 7.697781 5.979906 29 C 6.586619 7.140461 8.356291 6.634315 5.509398 30 C 7.548871 8.029295 9.459578 7.706726 6.310197 31 C 8.923279 9.353596 10.760045 9.011955 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107382 33 H 2.795879 1.092974 3.466915 4.149896 2.577704 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167457 4.190729 3.543055 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733129 3.787110 3.751512 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626055 43 H 4.947996 5.465563 7.199421 5.796726 3.498567 44 H 6.490817 4.461997 5.036972 7.289448 6.982581 45 H 6.362573 6.836550 8.595454 6.947054 4.864010 46 H 4.570771 5.310920 6.255406 4.579352 3.716537 47 H 8.305817 8.711441 10.422769 8.680774 6.876344 48 H 7.048974 7.594108 8.615196 6.951253 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309119 6.827449 4.543667 4.997740 22 C 6.662611 7.301204 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925050 7.809671 1.470285 9.275880 9.177872 25 C 4.912165 4.342334 7.250505 5.585150 5.076779 26 C 9.127194 9.158423 2.511253 10.494129 10.525074 27 C 8.140908 7.606736 2.482740 9.439737 8.975045 28 C 10.326636 10.156585 3.780624 11.685508 11.535636 29 C 9.462351 8.776055 3.762771 10.744375 10.134186 30 C 10.482941 9.991070 4.273865 11.805225 11.364140 31 C 11.829580 11.210143 5.702428 13.137342 12.573372 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122134 4.798111 4.169419 5.116661 35 H 4.551250 3.846316 4.098242 5.569472 4.994500 36 H 3.348455 3.009596 5.347764 4.130453 3.848968 37 H 4.528416 4.636722 4.297046 5.490401 5.579894 38 H 4.023031 2.900095 4.938680 5.077832 4.220804 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102327 4.405333 5.371425 43 H 7.581391 8.341027 2.220567 8.923283 9.593641 44 H 5.798487 4.892559 7.953097 6.368139 5.533620 45 H 9.240641 9.541338 2.745902 10.611862 10.883759 46 H 7.390997 6.660408 2.670816 8.642621 8.014211 47 H 11.251046 11.180442 4.655795 12.619616 12.559109 48 H 9.810324 8.867558 4.630082 11.036495 10.190921 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822911 2.538640 9.811933 0.000000 25 C 2.090977 7.663043 5.632900 7.946346 0.000000 26 C 8.830625 3.025702 11.106253 1.403773 9.025267 27 C 8.031103 3.778099 9.783544 1.403212 7.805871 28 C 9.876356 4.409680 12.213742 2.425948 9.857840 29 C 9.165577 4.960028 11.018944 2.426825 8.749857 30 C 10.033495 5.219239 12.179916 2.803774 9.736788 31 C 11.262200 6.624175 13.451621 4.232355 10.816399 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824957 6.132055 4.663232 3.871272 34 H 2.646829 4.614795 5.108141 6.064804 4.137726 35 H 6.410500 4.871161 5.727892 4.901403 6.527614 36 H 6.153629 5.781470 4.316406 6.398548 6.582247 37 H 7.009701 4.633989 5.933048 5.355802 7.593166 38 H 3.677172 5.671238 5.124637 5.634726 3.139007 39 H 4.687876 7.285995 3.372942 7.434722 4.277023 40 H 5.057938 8.515100 2.162728 9.989809 6.336205 41 H 5.779431 9.439991 2.145514 9.850581 5.539735 42 H 1.081145 6.945165 5.175641 8.212556 3.150593 43 H 7.615045 1.080595 9.826141 2.948870 8.471600 44 H 3.136721 8.480731 6.223403 8.507924 1.081489 45 H 8.950152 2.727994 11.343149 2.165824 9.370893 46 H 7.464066 4.044413 8.887667 2.147325 7.138213 47 H 10.706984 5.068363 13.198927 3.408810 10.747307 48 H 9.519474 5.902180 11.178843 3.409979 8.883747 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709251 5.018253 6.821867 6.252953 7.061937 34 H 7.066411 6.556461 8.293547 7.862300 8.651143 35 H 6.254626 4.670140 7.192387 5.859888 7.028216 36 H 7.706295 6.351240 8.763600 7.593660 8.719456 37 H 6.540815 5.517296 7.632639 6.772100 7.738327 38 H 6.935343 5.327432 7.797730 6.402692 7.570095 39 H 8.812971 7.053320 9.703389 8.130301 9.404402 40 H 11.149509 10.261400 12.389632 11.593485 12.598813 41 H 11.224031 9.516271 12.161631 10.597845 11.881634 42 H 9.152940 8.578549 10.278489 9.768744 10.564569 43 H 2.917316 4.325189 4.254351 5.325434 5.300758 44 H 9.584307 8.219589 10.304745 9.043036 10.060142 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381630 3.252020 0.000000 34 H 10.014239 2.606449 1.778893 0.000000 35 H 8.269187 3.059450 4.266029 4.749276 0.000000 36 H 9.998186 2.496876 4.716631 4.527126 1.776036 37 H 9.046022 2.473907 4.854753 4.877653 1.774137 38 H 8.739856 4.034339 2.600869 3.460906 3.492480 39 H 10.554826 4.319096 4.530184 4.581186 3.546100 40 H 13.957616 4.494127 6.149624 4.650799 6.438541 41 H 13.028019 5.806057 6.602122 6.116137 5.556534 42 H 11.839110 4.914939 3.580437 2.546761 6.846246 43 H 6.635087 5.143173 4.667335 5.397661 5.926733 44 H 11.043166 6.969127 4.766308 5.189946 7.122160 45 H 4.580846 6.844876 5.869329 7.053047 6.735456 46 H 4.596605 5.573737 4.579903 6.083559 3.784443 47 H 2.676157 8.956406 7.686166 9.113823 8.220997 48 H 2.676175 8.048880 6.773235 8.408167 6.060868 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171043 4.711905 2.412313 0.000000 40 H 4.931738 6.133112 6.056534 4.951063 0.000000 41 H 4.521459 6.288568 4.768715 2.498597 4.300559 42 H 6.420218 7.187043 4.508470 5.357820 4.701339 43 H 6.815379 5.592313 6.667701 8.347308 9.354728 44 H 7.266264 8.338894 3.663047 4.661383 7.154441 45 H 8.031104 6.780928 7.434420 9.307915 11.178500 46 H 5.501868 4.871587 4.463150 6.051684 9.516065 47 H 9.757553 8.561737 8.811073 10.753984 13.285794 48 H 7.827120 7.163626 6.518317 8.116603 11.943070 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610412 0.000000 44 H 5.807390 4.167790 9.291558 0.000000 45 H 11.655230 9.150278 2.249897 10.011702 0.000000 46 H 8.507532 8.072135 4.798738 7.528672 4.298429 47 H 13.207479 11.062034 4.700785 11.199796 2.451539 48 H 10.549789 10.209367 6.348171 9.062010 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363363606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2528 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000003152 -0.000002110 2 9 0.000000306 -0.000002311 -0.000000831 3 9 -0.000000197 0.000001399 -0.000000212 4 8 -0.000000203 0.000001479 0.000000570 5 7 0.000000031 -0.000001052 0.000002854 6 7 0.000000148 -0.000000202 -0.000001475 7 7 -0.000000194 0.000000315 0.000003872 8 7 -0.000000151 -0.000000978 0.000005200 9 7 -0.000000240 0.000002469 -0.000000059 10 6 -0.000000033 0.000000121 0.000000074 11 6 0.000000117 -0.000000408 -0.000001613 12 6 0.000000069 -0.000001297 0.000001321 13 6 -0.000000095 0.000000372 0.000000047 14 6 -0.000000026 0.000001084 -0.000002859 15 6 0.000000091 -0.000001073 -0.000001613 16 6 0.000000155 -0.000000786 -0.000000401 17 6 -0.000000242 0.000001980 0.000000367 18 6 0.000000201 -0.000001222 -0.000001408 19 6 0.000000124 -0.000000492 -0.000000441 20 6 -0.000000276 0.000002354 0.000000256 21 6 0.000000173 -0.000001953 0.000003857 22 6 0.000000421 -0.000002791 -0.000001859 23 6 -0.000000132 0.000001092 -0.000000134 24 6 0.000000087 -0.000000424 -0.000001188 25 6 -0.000000229 0.000000206 0.000005191 26 6 0.000000238 -0.000001371 -0.000001258 27 6 -0.000000147 0.000001227 -0.000000691 28 6 0.000000172 -0.000000609 -0.000000997 29 6 -0.000000221 0.000002024 -0.000000506 30 6 -0.000000117 0.000001045 -0.000000550 31 6 -0.000000281 0.000001809 -0.000000253 32 1 0.000000249 -0.000001332 -0.000002152 33 1 0.000000122 -0.000001509 0.000001444 34 1 0.000000284 -0.000002507 0.000000874 35 1 -0.000000147 0.000002074 -0.000002463 36 1 -0.000000073 0.000001581 -0.000002909 37 1 0.000000069 0.000000718 -0.000004098 38 1 -0.000000238 0.000001541 0.000001808 39 1 -0.000000389 0.000002939 0.000000659 40 1 0.000000195 -0.000001465 -0.000000816 41 1 -0.000000464 0.000003562 0.000000534 42 1 0.000000220 -0.000003053 0.000003474 43 1 0.000000548 -0.000003805 -0.000002054 44 1 -0.000000380 0.000001173 0.000006099 45 1 0.000000343 -0.000002665 -0.000001650 46 1 -0.000000201 0.000001949 -0.000000666 47 1 0.000000199 -0.000001335 -0.000001120 48 1 -0.000000396 0.000003278 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001649 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 0.000000030 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 16 17 18 19 20 21 22 23 24 25 26 27 28 102 DE= -1.23D-11 DEPred=-2.45D-11 R= 5.01D-01 Trust test= 5.01D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00180 0.00319 0.00342 0.00462 Eigenvalues --- 0.00539 0.00989 0.01201 0.01464 0.01518 Eigenvalues --- 0.01791 0.01843 0.01918 0.02055 0.02065 Eigenvalues --- 0.02127 0.02132 0.02157 0.02166 0.02177 Eigenvalues --- 0.02187 0.02192 0.02204 0.02217 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02461 Eigenvalues --- 0.02507 0.02779 0.03007 0.03873 0.04214 Eigenvalues --- 0.04800 0.04950 0.05284 0.05568 0.05604 Eigenvalues --- 0.05689 0.05917 0.06201 0.06443 0.06913 Eigenvalues --- 0.07704 0.08053 0.08824 0.09299 0.12324 Eigenvalues --- 0.13551 0.14243 0.15173 0.15940 0.16000 Eigenvalues --- 0.16006 0.16010 0.16016 0.16032 0.16047 Eigenvalues --- 0.16078 0.16131 0.16323 0.16583 0.17517 Eigenvalues --- 0.18362 0.18534 0.19616 0.20850 0.22060 Eigenvalues --- 0.22485 0.22757 0.23116 0.23691 0.23979 Eigenvalues --- 0.24260 0.24421 0.24792 0.24976 0.25019 Eigenvalues --- 0.25271 0.25776 0.25839 0.26360 0.27037 Eigenvalues --- 0.28366 0.29301 0.29859 0.30728 0.31902 Eigenvalues --- 0.32190 0.33224 0.33625 0.34357 0.34453 Eigenvalues --- 0.34525 0.34552 0.34767 0.34872 0.35223 Eigenvalues --- 0.35410 0.35460 0.35476 0.35508 0.35546 Eigenvalues --- 0.35610 0.35698 0.35927 0.36110 0.36157 Eigenvalues --- 0.38409 0.41236 0.41778 0.41921 0.42478 Eigenvalues --- 0.42853 0.43504 0.43847 0.45661 0.46107 Eigenvalues --- 0.46888 0.47009 0.47245 0.47570 0.47856 Eigenvalues --- 0.47975 0.48560 0.49642 0.52118 0.52500 Eigenvalues --- 0.53460 0.55565 0.55969 0.58880 0.61602 Eigenvalues --- 0.62059 0.65715 1.26355 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.52596618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50229 0.49771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 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 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.185761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715031 2.562908 2 9 0 -3.569147 -1.141897 1.732312 3 9 0 -7.010466 -1.112033 -1.437632 4 8 0 -0.873476 0.289534 -1.258816 5 7 0 -2.130166 2.040755 0.730045 6 7 0 1.550133 -1.017925 0.230147 7 7 0 -1.822771 2.742869 -0.383024 8 7 0 -3.484077 3.761739 0.750034 9 7 0 8.660244 0.931235 -1.670435 10 6 0 -1.561192 -0.210092 -0.138941 11 6 0 -0.886810 -1.562550 0.256365 12 6 0 -1.437747 0.801625 1.025188 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940381 15 6 0 0.478308 -1.383652 0.866438 16 6 0 -3.968969 -0.907081 0.462164 17 6 0 -3.519358 -0.243080 -1.770074 18 6 0 2.652042 -0.968851 1.055481 19 6 0 -5.304213 -1.134361 0.171254 20 6 0 -4.851051 -0.457118 -2.113411 21 6 0 -3.121550 2.659962 1.389441 22 6 0 2.404128 -1.316488 2.361230 23 6 0 -5.722500 -0.899731 -1.130323 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.664997 3.762549 -0.327546 26 6 0 5.114083 -0.524593 1.273151 27 6 0 4.033029 -0.209956 -0.863098 28 6 0 6.325903 -0.140913 0.723251 29 6 0 5.239906 0.175362 -1.424879 30 6 0 6.396338 0.212345 -0.632994 31 6 0 7.644083 0.608548 -1.204832 32 1 0 -1.527239 -2.012059 1.021192 33 1 0 -0.379694 1.026516 1.181839 34 1 0 -1.858876 0.401618 1.947335 35 1 0 -0.152152 -2.101166 -1.710369 36 1 0 -1.796912 -2.678397 -1.369970 37 1 0 -0.404150 -3.480201 -0.623024 38 1 0 -1.071868 1.244846 -1.315708 39 1 0 -2.815572 0.094685 -2.522315 40 1 0 -5.989142 -1.481726 0.935489 41 1 0 -5.210962 -0.286986 -3.121831 42 1 0 -3.534991 2.283538 2.314777 43 1 0 3.087242 -1.361420 3.197305 44 1 0 -2.679231 4.528696 -1.090721 45 1 0 5.081677 -0.795695 2.323104 46 1 0 3.134192 -0.240107 -1.468349 47 1 0 7.219918 -0.113450 1.336943 48 1 0 5.293151 0.448473 -2.473455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611303 4.273462 6.297539 0.000000 5 N 5.076297 3.633797 6.201308 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130550 4.811447 7 N 5.931087 4.755616 6.548637 2.772549 1.351436 8 N 7.156876 5.001775 6.401168 4.786118 2.189809 9 N 9.352730 12.862137 15.805071 9.564154 11.109738 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672949 2.969877 6.386138 2.407762 1.449826 13 C 5.017732 2.372201 4.139038 2.420101 2.919232 14 C 3.916040 4.082247 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484637 17 C 6.259460 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260290 9.979988 4.400998 5.659783 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843441 6.110969 4.205476 1.342037 22 C 1.712012 6.008829 10.154197 5.140694 5.872960 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641259 11.141069 5.200819 6.618310 25 C 7.073221 5.395748 6.623967 4.017293 2.090244 26 C 4.702503 8.717246 12.437770 6.551682 7.704227 27 C 4.977127 8.086888 11.095162 4.947715 6.751946 28 C 6.077594 9.996609 13.545155 7.479635 8.732973 29 C 6.294650 9.449996 12.317838 6.116703 7.901983 30 C 6.767109 10.331482 13.496066 7.297110 8.826223 31 C 8.191692 11.722943 14.757046 8.523703 10.066325 32 H 2.767193 2.330721 6.076318 3.305023 4.107747 33 H 3.271518 3.895850 7.443262 2.596876 2.072908 34 H 3.416537 2.313807 6.347284 3.356037 2.059651 35 H 4.384795 4.944502 6.934640 2.537648 5.198429 36 H 4.784303 3.889190 5.444191 3.110258 5.176052 37 H 3.821166 4.586118 7.065070 3.851675 5.940613 38 H 5.208539 4.606882 6.390358 0.977352 2.436918 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755731 5.454047 42 H 5.867142 3.474772 6.139169 4.881627 2.131632 43 H 2.446142 6.819231 11.113440 6.186272 6.699515 44 H 8.006399 6.396647 7.120236 4.610803 3.131536 45 H 4.433271 8.677883 12.667404 7.033614 7.911635 46 H 4.909591 7.482795 10.182106 4.047942 6.144000 47 H 6.775666 10.845181 14.532697 8.509019 9.614208 48 H 7.118505 9.937710 12.445364 6.287122 8.240352 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613482 10.716018 12.702557 0.000000 10 C 3.235609 2.974556 4.501467 10.398358 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587518 2.428937 3.609079 10.452397 1.547258 13 C 4.676026 3.424882 4.416609 11.840968 1.535096 14 C 3.026138 5.383526 7.029941 10.099626 2.553896 15 C 1.299012 4.887156 6.495313 8.873472 2.558825 16 C 5.525089 4.317713 4.702751 12.939258 2.577695 17 C 5.504636 3.703810 4.731888 12.236489 2.548745 18 C 1.377602 5.989166 7.753949 6.865816 4.444513 19 C 6.855588 5.240285 5.255443 14.236030 3.867907 20 C 6.839731 4.733354 5.278890 13.589659 3.844831 21 C 6.057676 2.198939 1.324455 12.294796 3.606644 22 C 2.315159 6.471166 7.940737 7.774675 4.816506 23 C 7.399733 5.388403 5.502326 14.508876 4.333005 24 C 2.454786 6.709729 8.604543 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750778 4.127450 26 C 3.746061 7.844690 9.621572 4.833155 6.830243 27 C 2.830684 6.575716 8.653522 4.833759 5.640897 28 C 4.880602 8.714409 10.557799 3.511179 7.934382 29 C 4.216333 7.586762 9.679887 3.511461 6.932326 30 C 5.073882 8.603475 10.589313 2.591980 7.984035 31 C 6.468447 9.739200 11.730305 1.163398 9.302870 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968113 2.734435 4.159939 9.479717 2.160925 34 H 4.072491 3.303534 3.919850 11.136455 2.194391 35 H 2.799427 5.293155 7.178368 9.319623 2.833891 36 H 4.064512 5.510432 6.986866 11.066699 2.768307 37 H 3.257288 6.387229 7.988550 10.135141 3.502384 38 H 3.792715 1.917766 4.052258 9.743623 1.934183 39 H 5.279520 3.546139 4.960086 11.537758 2.710504 40 H 7.586388 6.078185 5.814092 15.073743 4.730559 41 H 7.581717 5.306687 5.862221 14.000035 4.714273 42 H 6.411227 3.228129 2.153159 12.900945 4.016816 43 H 3.359274 7.332951 8.684361 7.746580 5.836440 44 H 7.099100 2.103221 2.150437 11.910562 4.961050 45 H 4.111163 8.216810 9.829390 5.633541 7.108608 46 H 2.449313 5.886218 8.045961 5.652444 4.880047 47 H 5.847182 9.637794 11.398994 3.494313 8.904801 48 H 4.844582 7.763407 9.920098 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070783 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456667 5.914870 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439055 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582773 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174296 6.689307 8.338095 6.625600 4.732210 27 C 5.223746 5.875229 7.086115 5.359657 4.123700 28 C 7.366292 7.826481 9.445892 7.697771 5.979906 29 C 6.586620 7.140454 8.356284 6.634321 5.509398 30 C 7.548871 8.029303 9.459577 7.706724 6.310196 31 C 8.923278 9.353604 10.760044 9.011953 7.720580 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167458 4.190731 3.543052 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733133 3.787113 3.751507 39 H 3.766645 3.870781 2.131077 3.653699 4.951644 40 H 5.147964 5.092831 3.427755 5.608564 6.468562 41 H 5.633611 5.711391 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943449 6.408189 5.626059 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490816 4.461996 5.036977 7.289449 6.982577 45 H 6.362571 6.836587 8.595467 6.947036 4.864009 46 H 4.570772 5.310891 6.255390 4.579371 3.716537 47 H 8.305816 8.711471 10.422779 8.680760 6.876344 48 H 7.048975 7.594091 8.615183 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781766 4.309111 6.827457 4.543664 4.997732 22 C 6.662614 7.301203 1.373788 8.015465 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925052 7.809669 1.470285 9.275881 9.177869 25 C 4.912172 4.342336 7.250505 5.585159 5.076784 26 C 9.127203 9.158427 2.511253 10.494136 10.525077 27 C 8.140901 7.606725 2.482740 9.439730 8.975035 28 C 10.326643 10.156588 3.780624 11.685514 11.535637 29 C 9.462345 8.776045 3.762771 10.744368 10.134175 30 C 10.482942 9.991066 4.273865 11.805224 11.364135 31 C 11.829581 11.210138 5.702427 13.137341 12.573366 32 H 2.737797 3.858626 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631650 5.471888 5.749163 34 H 2.893254 4.122132 4.798121 4.169417 5.116659 35 H 4.551245 3.846313 4.098240 5.569466 4.994496 36 H 3.348448 3.009597 5.347762 4.130445 3.848967 37 H 4.528412 4.636723 4.297042 5.490397 5.579894 38 H 4.023035 2.900100 4.938673 5.077837 4.220809 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714911 4.803130 7.102340 4.405323 5.371411 43 H 7.581394 8.341026 2.220567 8.923287 9.593642 44 H 5.798495 4.892564 7.953092 6.368150 5.533628 45 H 9.240655 9.541347 2.745902 10.611874 10.883767 46 H 7.390983 6.660389 2.670816 8.642608 8.014194 47 H 11.251057 11.180449 4.655795 12.619626 12.559114 48 H 9.810313 8.867542 4.630082 11.036484 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077949 8.854757 0.000000 24 C 7.822921 2.538639 9.811932 0.000000 25 C 2.090977 7.663039 5.632907 7.946347 0.000000 26 C 8.830661 3.025702 11.106258 1.403773 9.025293 27 C 8.031088 3.778098 9.783535 1.403212 7.805842 28 C 9.876390 4.409680 12.213745 2.425948 9.857864 29 C 9.165564 4.960027 11.018935 2.426825 8.749831 30 C 10.033507 5.219238 12.179913 2.803774 9.736788 31 C 11.262212 6.624175 13.451618 4.232355 10.816399 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824957 6.132055 4.663242 3.871270 34 H 2.646830 4.614802 5.108139 6.064815 4.137726 35 H 6.410498 4.871161 5.727886 4.901401 6.527614 36 H 6.153624 5.781469 4.316402 6.398546 6.582250 37 H 7.009699 4.633988 5.933045 5.355797 7.593166 38 H 3.677170 5.671230 5.124642 5.634720 3.139005 39 H 4.687868 7.285993 3.372942 7.434718 4.277022 40 H 5.057937 8.515105 2.162728 9.989811 6.336215 41 H 5.779422 9.439991 2.145514 9.850577 5.539738 42 H 1.081145 6.945176 5.175628 8.212572 3.150593 43 H 7.615050 1.080595 9.826143 2.948869 8.471593 44 H 3.136721 8.480724 6.223414 8.507921 1.081489 45 H 8.950208 2.727994 11.343158 2.165823 9.370939 46 H 7.464025 4.044412 8.887653 2.147325 7.138157 47 H 10.707032 5.068363 13.198934 3.408810 10.747346 48 H 9.519445 5.902180 11.178830 3.409979 8.883701 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078477 7.520792 8.394485 33 H 5.709279 5.018243 6.821893 6.252947 7.061947 34 H 7.066439 6.556455 8.293572 7.862297 8.651154 35 H 6.254615 4.670148 7.192378 5.859895 7.028214 36 H 7.706285 6.351247 8.763591 7.593666 8.719453 37 H 6.540795 5.517309 7.632622 6.772110 7.738322 38 H 6.935351 5.327409 7.797736 6.402671 7.570089 39 H 8.812974 7.053308 9.703390 8.130289 9.404396 40 H 11.149517 10.261395 12.389639 11.593480 12.598814 41 H 11.224032 9.516259 12.161630 10.597832 11.881627 42 H 9.152981 8.578539 10.278528 9.768738 10.564586 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584329 8.219555 10.304765 9.043003 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381641 3.252016 0.000000 34 H 10.014250 2.606446 1.778893 0.000000 35 H 8.269184 3.059450 4.266033 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527123 1.776036 37 H 9.046017 2.473907 4.854753 4.877652 1.774137 38 H 8.739850 4.034339 2.600868 3.460905 3.492482 39 H 10.554819 4.319099 4.530185 4.581184 3.546100 40 H 13.957616 4.494127 6.149623 4.650797 6.438534 41 H 13.028011 5.806060 6.602122 6.116134 5.556531 42 H 11.839127 4.914935 3.580440 2.546762 6.846242 43 H 6.635087 5.143174 4.667332 5.397667 5.926733 44 H 11.043161 6.969128 4.766305 5.189946 7.122160 45 H 4.580846 6.844873 5.869371 7.053087 6.735438 46 H 4.596604 5.573740 4.579872 6.083539 3.784465 47 H 2.676157 8.956405 7.686201 9.113857 8.220983 48 H 2.676175 8.048882 6.773218 8.408155 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822004 0.000000 39 H 3.171049 4.711908 2.412317 0.000000 40 H 4.931729 6.133107 6.056538 4.951063 0.000000 41 H 4.521460 6.288569 4.768720 2.498597 4.300559 42 H 6.420209 7.187039 4.508467 5.357808 4.701330 43 H 6.815379 5.592313 6.667691 8.347306 9.354733 44 H 7.266269 8.338895 3.663047 4.661385 7.154454 45 H 8.031087 6.780895 7.434439 9.307922 11.178513 46 H 5.501884 4.871617 4.463107 6.051663 9.516054 47 H 9.757539 8.561712 8.811087 10.753989 13.285805 48 H 7.827132 7.163646 6.518286 8.116584 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485518 7.610423 0.000000 44 H 5.807397 4.167790 9.291547 0.000000 45 H 11.655236 9.150340 2.249898 10.011745 0.000000 46 H 8.507515 8.072102 4.798736 7.528611 4.298429 47 H 13.207482 11.062088 4.700786 11.199832 2.451540 48 H 10.549772 10.209345 6.348170 9.061956 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363041932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3390 3175. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000349 -0.000003132 -0.000002122 2 9 0.000000315 -0.000002357 -0.000000672 3 9 -0.000000081 0.000001420 -0.000000176 4 8 -0.000000165 0.000001473 0.000000627 5 7 0.000000018 -0.000001078 0.000003073 6 7 0.000000064 -0.000000205 -0.000001219 7 7 -0.000000162 0.000000389 0.000003561 8 7 0.000000107 -0.000001344 0.000005281 9 7 -0.000000432 0.000002422 0.000000014 10 6 0.000000013 0.000000051 0.000000092 11 6 0.000000119 -0.000000403 -0.000001700 12 6 0.000000164 -0.000001383 0.000001318 13 6 -0.000000022 0.000000460 -0.000000097 14 6 -0.000000019 0.000001050 -0.000002890 15 6 0.000000311 -0.000001093 -0.000001677 16 6 -0.000000004 -0.000000800 -0.000000382 17 6 -0.000000289 0.000001980 0.000000299 18 6 0.000000123 -0.000001180 -0.000001589 19 6 0.000000109 -0.000000480 -0.000000486 20 6 -0.000000324 0.000002319 0.000000333 21 6 -0.000000095 -0.000001717 0.000003878 22 6 0.000000491 -0.000002831 -0.000001865 23 6 -0.000000175 0.000001102 -0.000000210 24 6 0.000000168 -0.000000447 -0.000001142 25 6 -0.000000330 0.000000369 0.000005206 26 6 0.000000167 -0.000001325 -0.000001340 27 6 -0.000000130 0.000001232 -0.000000805 28 6 0.000000005 -0.000000677 -0.000000808 29 6 -0.000000399 0.000001930 -0.000000443 30 6 -0.000000203 0.000001055 -0.000000618 31 6 0.000000180 0.000001934 -0.000000423 32 1 0.000000262 -0.000001352 -0.000002108 33 1 0.000000147 -0.000001490 0.000001420 34 1 0.000000249 -0.000002511 0.000000896 35 1 -0.000000158 0.000002088 -0.000002431 36 1 -0.000000078 0.000001578 -0.000002911 37 1 0.000000062 0.000000734 -0.000004112 38 1 -0.000000311 0.000001556 0.000001815 39 1 -0.000000354 0.000002950 0.000000665 40 1 0.000000213 -0.000001464 -0.000000809 41 1 -0.000000457 0.000003566 0.000000544 42 1 0.000000256 -0.000003025 0.000003435 43 1 0.000000572 -0.000003822 -0.000002004 44 1 -0.000000376 0.000001178 0.000006084 45 1 0.000000395 -0.000002617 -0.000001607 46 1 -0.000000184 0.000001916 -0.000000632 47 1 0.000000255 -0.000001292 -0.000001087 48 1 -0.000000366 0.000003277 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 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 0.000000045 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 16 17 18 19 20 21 22 23 24 25 26 27 28 103 DE= 2.27D-12 DEPred=-1.19D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 1 Eigenvalues --- 0.00031 0.00214 0.00311 0.00353 0.00455 Eigenvalues --- 0.00557 0.00994 0.01213 0.01449 0.01509 Eigenvalues --- 0.01797 0.01850 0.01913 0.02056 0.02066 Eigenvalues --- 0.02127 0.02131 0.02160 0.02165 0.02177 Eigenvalues --- 0.02187 0.02195 0.02206 0.02215 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02454 Eigenvalues --- 0.02507 0.02783 0.02976 0.03861 0.04366 Eigenvalues --- 0.04818 0.04975 0.05264 0.05565 0.05603 Eigenvalues --- 0.05683 0.05900 0.06205 0.06469 0.06944 Eigenvalues --- 0.07677 0.08063 0.08798 0.09333 0.12353 Eigenvalues --- 0.13346 0.14522 0.15379 0.15959 0.15997 Eigenvalues --- 0.16005 0.16011 0.16020 0.16027 0.16045 Eigenvalues --- 0.16084 0.16126 0.16340 0.16651 0.17520 Eigenvalues --- 0.18274 0.18574 0.20122 0.20479 0.22067 Eigenvalues --- 0.22512 0.22898 0.22990 0.23641 0.23911 Eigenvalues --- 0.24276 0.24352 0.24796 0.24967 0.25017 Eigenvalues --- 0.25317 0.25778 0.25803 0.26207 0.26978 Eigenvalues --- 0.28362 0.29309 0.29743 0.30802 0.31555 Eigenvalues --- 0.32538 0.33036 0.33580 0.34361 0.34449 Eigenvalues --- 0.34534 0.34550 0.34783 0.34860 0.35266 Eigenvalues --- 0.35409 0.35443 0.35489 0.35510 0.35538 Eigenvalues --- 0.35604 0.35693 0.35933 0.36086 0.36226 Eigenvalues --- 0.38319 0.41302 0.41579 0.41949 0.42547 Eigenvalues --- 0.42926 0.43459 0.43848 0.45722 0.45875 Eigenvalues --- 0.46772 0.46904 0.47272 0.47585 0.47917 Eigenvalues --- 0.48118 0.48650 0.49462 0.51963 0.52480 Eigenvalues --- 0.53502 0.55388 0.55704 0.57940 0.61317 Eigenvalues --- 0.61951 0.65372 1.26776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.50363057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48742 0.51258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.161403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715051 2.562900 2 9 0 -3.569144 -1.141892 1.732314 3 9 0 -7.010472 -1.112021 -1.437619 4 8 0 -0.873478 0.289528 -1.258824 5 7 0 -2.130157 2.040753 0.730042 6 7 0 1.550131 -1.017928 0.230144 7 7 0 -1.822769 2.742864 -0.383032 8 7 0 -3.484062 3.761741 0.750039 9 7 0 8.660240 0.931256 -1.670423 10 6 0 -1.561191 -0.210096 -0.138946 11 6 0 -0.886811 -1.562555 0.256358 12 6 0 -1.437740 0.801622 1.025182 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805409 -2.514194 -0.940390 15 6 0 0.478306 -1.383661 0.866432 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519362 -0.243080 -1.770074 18 6 0 2.652040 -0.968858 1.055479 19 6 0 -5.304214 -1.134352 0.171262 20 6 0 -4.851056 -0.457115 -2.113406 21 6 0 -3.121533 2.659964 1.389445 22 6 0 2.404126 -1.316506 2.361225 23 6 0 -5.722505 -0.899724 -1.130315 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664992 3.762547 -0.327548 26 6 0 5.114076 -0.524574 1.273158 27 6 0 4.033032 -0.209972 -0.863101 28 6 0 6.325895 -0.140889 0.723261 29 6 0 5.239908 0.175351 -1.424879 30 6 0 6.396335 0.212354 -0.632987 31 6 0 7.644080 0.608563 -1.204822 32 1 0 -1.527241 -2.012064 1.021185 33 1 0 -0.379685 1.026511 1.181828 34 1 0 -1.858865 0.401616 1.947331 35 1 0 -0.152153 -2.101170 -1.710376 36 1 0 -1.796915 -2.678397 -1.369980 37 1 0 -0.404157 -3.480207 -0.623033 38 1 0 -1.071871 1.244840 -1.315716 39 1 0 -2.815577 0.094681 -2.522317 40 1 0 -5.989142 -1.481713 0.935499 41 1 0 -5.210970 -0.286984 -3.121825 42 1 0 -3.534967 2.283544 2.314786 43 1 0 3.087241 -1.361444 3.197299 44 1 0 -2.679230 4.528693 -1.090724 45 1 0 5.081666 -0.795662 2.323115 46 1 0 3.134199 -0.240138 -1.468357 47 1 0 7.219906 -0.113409 1.336959 48 1 0 5.293156 0.448451 -2.473458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076303 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130551 4.811439 7 N 5.931097 4.755611 6.548629 2.772548 1.351436 8 N 7.156880 5.001772 6.401170 4.786120 2.189809 9 N 9.352730 12.862130 15.805074 9.564152 11.109720 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260285 9.979988 4.401001 5.659777 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843439 6.110974 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140699 5.872960 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641254 11.141070 5.200820 6.618300 25 C 7.073229 5.395743 6.623961 4.017295 2.090244 26 C 4.702503 8.717236 12.437767 6.551679 7.704206 27 C 4.977127 8.086886 11.095167 4.947720 6.751945 28 C 6.077594 9.996599 13.545153 7.479632 8.732950 29 C 6.294650 9.449994 12.317844 6.116706 7.901978 30 C 6.767109 10.331476 13.496068 7.297109 8.826208 31 C 8.191692 11.722937 14.757049 8.523702 10.066309 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271527 3.895850 7.443262 2.596874 2.072908 34 H 3.416538 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944508 6.934648 2.537646 5.198429 36 H 4.784301 3.889199 5.444197 3.110253 5.176052 37 H 3.821162 4.586123 7.065073 3.851674 5.940613 38 H 5.208547 4.606881 6.390354 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867141 3.474774 6.139181 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186278 6.699518 44 H 8.006409 6.396641 7.120227 4.610804 3.131536 45 H 4.433271 8.677870 12.667398 7.033609 7.911606 46 H 4.909591 7.482797 10.182114 4.047953 6.144010 47 H 6.775666 10.845169 14.532693 8.509014 9.614179 48 H 7.118505 9.937710 12.445373 6.287128 8.240353 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716006 12.702533 0.000000 10 C 3.235606 2.974554 4.501469 10.398354 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587509 2.428937 3.609079 10.452382 1.547258 13 C 4.676025 3.424878 4.416611 11.840966 1.535096 14 C 3.026141 5.383524 7.029943 10.099633 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317707 4.702750 12.939255 2.577695 17 C 5.504637 3.703806 4.731893 12.236491 2.548745 18 C 1.377602 5.989166 7.753942 6.865817 4.444512 19 C 6.855587 5.240277 5.255442 14.236029 3.867907 20 C 6.839733 4.733348 5.278896 13.589663 3.844831 21 C 6.057667 2.198939 1.324455 12.294772 3.606646 22 C 2.315159 6.471172 7.940735 7.774675 4.816507 23 C 7.399734 5.388396 5.502328 14.508878 4.333005 24 C 2.454786 6.709725 8.604530 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750762 4.127450 26 C 3.746061 7.844676 9.621545 4.833155 6.830236 27 C 2.830684 6.575722 8.653521 4.833759 5.640898 28 C 4.880603 8.714393 10.557770 3.511179 7.934376 29 C 4.216333 7.586763 9.679882 3.511461 6.932325 30 C 5.073882 8.603466 10.589294 2.591980 7.984031 31 C 6.468447 9.739190 11.730284 1.163398 9.302866 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479697 2.160925 34 H 4.072480 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293153 7.178370 9.319629 2.833892 36 H 4.064514 5.510427 6.986868 11.066705 2.768306 37 H 3.257294 6.387227 7.988552 10.135152 3.502384 38 H 3.792717 1.917766 4.052259 9.743620 1.934182 39 H 5.279522 3.546137 4.960093 11.537762 2.710504 40 H 7.586387 6.078177 5.814089 15.073740 4.730559 41 H 7.581720 5.306682 5.862228 14.000041 4.714273 42 H 6.411215 3.228129 2.153158 12.900917 4.016819 43 H 3.359273 7.332961 8.684361 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910549 4.961049 45 H 4.111163 8.216789 9.829353 5.633541 7.108599 46 H 2.449313 5.886235 8.045974 5.652444 4.880054 47 H 5.847183 9.637772 11.398957 3.494314 8.904792 48 H 4.844582 7.763415 9.920101 3.495027 7.270881 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634219 6.128987 5.439053 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532324 24 C 4.942788 5.582763 7.054378 5.333770 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689288 8.338090 6.625608 4.732210 27 C 5.223746 5.875226 7.086118 5.359656 4.123700 28 C 7.366293 7.826462 9.445887 7.697779 5.979906 29 C 6.586620 7.140447 8.356286 6.634322 5.509398 30 C 7.548871 8.029289 9.459576 7.706729 6.310197 31 C 8.923279 9.353589 10.760042 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947996 5.465564 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036973 7.289448 6.982580 45 H 6.362572 6.836563 8.595459 6.947047 4.864009 46 H 4.570771 5.310897 6.255397 4.579365 3.716537 47 H 8.305817 8.711448 10.422772 8.680770 6.876344 48 H 7.048975 7.594088 8.615188 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309118 6.827447 4.543667 4.997740 22 C 6.662611 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809670 1.470285 9.275879 9.177871 25 C 4.912167 4.342336 7.250503 5.585153 5.076782 26 C 9.127196 9.158425 2.511253 10.494130 10.525076 27 C 8.140903 7.606731 2.482740 9.439732 8.975041 28 C 10.326637 10.156587 3.780624 11.685509 11.535637 29 C 9.462346 8.776050 3.762771 10.744370 10.134182 30 C 10.482938 9.991068 4.273865 11.805223 11.364138 31 C 11.829578 11.210141 5.702428 13.137339 12.573370 32 H 2.737797 3.858623 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122134 4.798110 4.169419 5.116661 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714917 4.803140 7.102326 4.405332 5.371423 43 H 7.581391 8.341027 2.220567 8.923284 9.593642 44 H 5.798489 4.892561 7.953093 6.368142 5.533623 45 H 9.240645 9.541343 2.745902 10.611865 10.883763 46 H 7.390989 6.660399 2.670816 8.642614 8.014204 47 H 11.251048 11.180445 4.655795 12.619619 12.559112 48 H 9.810317 8.867551 4.630082 11.036489 10.190915 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822907 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946340 0.000000 26 C 8.830632 3.025702 11.106255 1.403773 9.025273 27 C 8.031084 3.778099 9.783540 1.403212 7.805847 28 C 9.876360 4.409680 12.213743 2.425948 9.857843 29 C 9.165556 4.960028 11.018940 2.426825 8.749831 30 C 10.033486 5.219238 12.179915 2.803774 9.736776 31 C 11.262189 6.624175 13.451619 4.232355 10.816385 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824958 6.132055 4.663228 3.871271 34 H 2.646829 4.614796 5.108141 6.064801 4.137726 35 H 6.410500 4.871160 5.727893 4.901404 6.527615 36 H 6.153628 5.781469 4.316407 6.398549 6.582247 37 H 7.009701 4.633988 5.933048 5.355805 7.593166 38 H 3.677172 5.671238 5.124638 5.634722 3.139006 39 H 4.687876 7.285996 3.372942 7.434721 4.277024 40 H 5.057938 8.515101 2.162728 9.989808 6.336208 41 H 5.779430 9.439992 2.145514 9.850580 5.539737 42 H 1.081145 6.945167 5.175639 8.212553 3.150593 43 H 7.615047 1.080595 9.826141 2.948870 8.471601 44 H 3.136721 8.480731 6.223407 8.507917 1.081489 45 H 8.950171 2.727994 11.343152 2.165823 9.370912 46 H 7.464035 4.044412 8.887661 2.147325 7.138175 47 H 10.706995 5.068363 13.198929 3.408810 10.747318 48 H 9.519444 5.902180 11.178837 3.409979 8.883709 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709257 5.018237 6.821870 6.252937 7.061930 34 H 7.066416 6.556449 8.293549 7.862288 8.651138 35 H 6.254622 4.670147 7.192385 5.859896 7.028219 36 H 7.706292 6.351246 8.763598 7.593666 8.719458 37 H 6.540810 5.517310 7.632637 6.772113 7.738332 38 H 6.935347 5.327417 7.797731 6.402677 7.570089 39 H 8.812974 7.053315 9.703390 8.130296 9.404400 40 H 11.149510 10.261396 12.389633 11.593481 12.598811 41 H 11.224032 9.516267 12.161632 10.597841 11.881632 42 H 9.152948 8.578531 10.278494 9.768726 10.564561 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584313 8.219563 10.304747 9.043008 10.060128 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381622 3.252019 0.000000 34 H 10.014233 2.606449 1.778893 0.000000 35 H 8.269189 3.059450 4.266029 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046028 2.473906 4.854753 4.877653 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492480 39 H 10.554823 4.319096 4.530184 4.581186 3.546101 40 H 13.957613 4.494127 6.149624 4.650798 6.438542 41 H 13.028017 5.806057 6.602122 6.116137 5.556536 42 H 11.839100 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667336 5.397663 5.926731 44 H 11.043150 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844875 5.869344 7.053060 6.735448 46 H 4.596605 5.573739 4.579876 6.083540 3.784458 47 H 2.676157 8.956406 7.686174 9.113830 8.220992 48 H 2.676175 8.048882 6.773212 8.408150 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701337 43 H 6.815378 5.592312 6.667701 8.347309 9.354728 44 H 7.266265 8.338894 3.663047 4.661385 7.154444 45 H 8.031097 6.780915 7.434430 9.307920 11.178503 46 H 5.501879 4.871609 4.463125 6.051675 9.516059 47 H 9.757549 8.561731 8.811078 10.753987 13.285797 48 H 7.827130 7.163644 6.518296 8.116594 11.943064 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610415 0.000000 44 H 5.807393 4.167790 9.291557 0.000000 45 H 11.655234 9.150298 2.249897 10.011721 0.000000 46 H 8.507526 8.072107 4.798737 7.528633 4.298429 47 H 13.207482 11.062045 4.700785 11.199806 2.451540 48 H 10.549783 10.209340 6.348171 9.061969 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364523963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1277 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 815 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000003138 -0.000002131 2 9 0.000000315 -0.000002327 -0.000000767 3 9 -0.000000178 0.000001405 -0.000000209 4 8 -0.000000213 0.000001502 0.000000602 5 7 -0.000000011 -0.000000980 0.000002900 6 7 0.000000107 -0.000000226 -0.000001434 7 7 -0.000000222 0.000000315 0.000003883 8 7 -0.000000151 -0.000001058 0.000005294 9 7 -0.000000300 0.000002438 -0.000000032 10 6 -0.000000039 0.000000093 0.000000115 11 6 0.000000108 -0.000000384 -0.000001697 12 6 0.000000091 -0.000001308 0.000001321 13 6 -0.000000071 0.000000393 0.000000009 14 6 -0.000000020 0.000001094 -0.000002855 15 6 0.000000122 -0.000001081 -0.000001616 16 6 0.000000143 -0.000000772 -0.000000449 17 6 -0.000000216 0.000001986 0.000000392 18 6 0.000000220 -0.000001209 -0.000001395 19 6 0.000000090 -0.000000495 -0.000000475 20 6 -0.000000288 0.000002349 0.000000259 21 6 0.000000184 -0.000002002 0.000003848 22 6 0.000000406 -0.000002807 -0.000001850 23 6 -0.000000141 0.000001076 -0.000000110 24 6 0.000000105 -0.000000430 -0.000001187 25 6 -0.000000162 0.000000233 0.000005068 26 6 0.000000233 -0.000001339 -0.000001294 27 6 -0.000000130 0.000001219 -0.000000719 28 6 0.000000122 -0.000000599 -0.000001039 29 6 -0.000000187 0.000001994 -0.000000454 30 6 -0.000000117 0.000001052 -0.000000556 31 6 -0.000000223 0.000001832 -0.000000279 32 1 0.000000250 -0.000001353 -0.000002126 33 1 0.000000115 -0.000001511 0.000001436 34 1 0.000000280 -0.000002510 0.000000874 35 1 -0.000000159 0.000002072 -0.000002445 36 1 -0.000000074 0.000001576 -0.000002912 37 1 0.000000075 0.000000715 -0.000004106 38 1 -0.000000247 0.000001533 0.000001796 39 1 -0.000000390 0.000002945 0.000000654 40 1 0.000000208 -0.000001466 -0.000000817 41 1 -0.000000460 0.000003566 0.000000537 42 1 0.000000219 -0.000003039 0.000003456 43 1 0.000000541 -0.000003805 -0.000002047 44 1 -0.000000392 0.000001214 0.000006080 45 1 0.000000362 -0.000002656 -0.000001628 46 1 -0.000000218 0.000001944 -0.000000659 47 1 0.000000202 -0.000001331 -0.000001118 48 1 -0.000000392 0.000003279 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000019 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 16 17 18 19 20 21 22 23 24 25 26 27 28 104 DE= -3.18D-12 DEPred=-8.16D-12 R= 3.90D-01 Trust test= 3.90D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00037 0.00186 0.00316 0.00337 0.00440 Eigenvalues --- 0.00552 0.01009 0.01141 0.01460 0.01506 Eigenvalues --- 0.01793 0.01859 0.01923 0.02057 0.02066 Eigenvalues --- 0.02127 0.02132 0.02158 0.02167 0.02177 Eigenvalues --- 0.02187 0.02191 0.02204 0.02217 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02459 Eigenvalues --- 0.02508 0.02784 0.02974 0.03874 0.04246 Eigenvalues --- 0.04793 0.04946 0.05314 0.05561 0.05602 Eigenvalues --- 0.05688 0.05922 0.06223 0.06462 0.06904 Eigenvalues --- 0.07709 0.07974 0.08810 0.09286 0.12372 Eigenvalues --- 0.13426 0.14371 0.15085 0.15929 0.15999 Eigenvalues --- 0.16005 0.16009 0.16017 0.16039 0.16048 Eigenvalues --- 0.16084 0.16126 0.16303 0.16609 0.17512 Eigenvalues --- 0.18383 0.18548 0.19582 0.20563 0.22059 Eigenvalues --- 0.22478 0.22774 0.23153 0.23745 0.23965 Eigenvalues --- 0.24247 0.24409 0.24799 0.24970 0.25014 Eigenvalues --- 0.25284 0.25787 0.25839 0.26303 0.27012 Eigenvalues --- 0.28357 0.29332 0.29854 0.30184 0.31807 Eigenvalues --- 0.32097 0.33028 0.33700 0.34345 0.34454 Eigenvalues --- 0.34537 0.34553 0.34777 0.34861 0.35214 Eigenvalues --- 0.35410 0.35455 0.35487 0.35511 0.35536 Eigenvalues --- 0.35606 0.35697 0.35913 0.36064 0.36151 Eigenvalues --- 0.38429 0.41246 0.41780 0.41907 0.42440 Eigenvalues --- 0.42862 0.43447 0.43795 0.45668 0.46189 Eigenvalues --- 0.46850 0.46937 0.47269 0.47580 0.47879 Eigenvalues --- 0.48147 0.48633 0.49502 0.52000 0.52422 Eigenvalues --- 0.53471 0.55554 0.56055 0.58614 0.61032 Eigenvalues --- 0.62013 0.65207 1.26534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.68688819D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74457 0.25543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 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A36 1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 0.00000 2.05661 A44 2.09197 -0.00000 -0.00000 0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 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2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 -0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 -0.00000 0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 0.00000 0.00707 D2 3.12089 -0.00000 -0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 -0.00000 0.00000 -0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 -0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 -0.00000 -0.00000 -0.00000 -0.98144 D11 1.10567 -0.00000 -0.00000 -0.00000 -0.00000 1.10566 D12 -3.11965 -0.00000 -0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 D14 -2.06870 -0.00000 -0.00000 -0.00000 -0.00000 -2.06870 D15 -0.01084 -0.00000 -0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 0.00000 -0.00000 0.00000 -0.00376 D17 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 -0.00000 0.00000 0.00000 -0.00827 D21 -3.12051 0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 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-3.13847 D78 0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 -0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 -0.00000 0.00000 -0.00000 0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11640 0.00000 0.00001 0.00000 0.00001 -3.11640 D90 0.02556 0.00000 0.00001 0.00000 0.00001 0.02556 D91 0.02443 0.00000 0.00001 0.00000 0.00001 0.02443 D92 -3.11680 0.00000 0.00001 -0.00000 0.00001 -3.11679 D93 -3.14144 -0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 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D114 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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 0.000006 0.000004 NO Predicted change in Energy=-1.229416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562904 2 9 0 -3.569146 -1.141896 1.732312 3 9 0 -7.010468 -1.112028 -1.437627 4 8 0 -0.873477 0.289533 -1.258819 5 7 0 -2.130163 2.040754 0.730045 6 7 0 1.550133 -1.017926 0.230145 7 7 0 -1.822773 2.742868 -0.383026 8 7 0 -3.484072 3.761739 0.750040 9 7 0 8.660244 0.931240 -1.670430 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256361 12 6 0 -1.437744 0.801624 1.025186 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514190 -0.940387 15 6 0 0.478307 -1.383656 0.866434 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519360 -0.243079 -1.770074 18 6 0 2.652041 -0.968853 1.055480 19 6 0 -5.304213 -1.134358 0.171257 20 6 0 -4.851053 -0.457115 -2.113409 21 6 0 -3.121544 2.659962 1.389446 22 6 0 2.404127 -1.316496 2.361227 23 6 0 -5.722502 -0.899728 -1.130320 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664998 3.762548 -0.327544 26 6 0 5.114079 -0.524578 1.273155 27 6 0 4.033033 -0.209970 -0.863102 28 6 0 6.325899 -0.140897 0.723257 29 6 0 5.239909 0.175349 -1.424881 30 6 0 6.396337 0.212347 -0.632991 31 6 0 7.644083 0.608552 -1.204828 32 1 0 -1.527240 -2.012061 1.021188 33 1 0 -0.379691 1.026514 1.181835 34 1 0 -1.858871 0.401617 1.947334 35 1 0 -0.152152 -2.101166 -1.710373 36 1 0 -1.796913 -2.678395 -1.369977 37 1 0 -0.404153 -3.480202 -0.623030 38 1 0 -1.071871 1.244845 -1.315711 39 1 0 -2.815574 0.094685 -2.522316 40 1 0 -5.989142 -1.481721 0.935492 41 1 0 -5.210966 -0.286983 -3.121829 42 1 0 -3.534980 2.283540 2.314784 43 1 0 3.087242 -1.361431 3.197301 44 1 0 -2.679235 4.528695 -1.090719 45 1 0 5.081670 -0.795669 2.323112 46 1 0 3.134198 -0.240132 -1.468356 47 1 0 7.219911 -0.113422 1.336953 48 1 0 5.293157 0.448450 -2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931092 4.755613 6.548632 2.772548 1.351436 8 N 7.156877 5.001773 6.401168 4.786119 2.189809 9 N 9.352730 12.862135 15.805074 9.564155 11.109734 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843440 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200820 6.618307 25 C 7.073224 5.395745 6.623963 4.017294 2.090244 26 C 4.702503 8.717241 12.437768 6.551680 7.704216 27 C 4.977127 8.086889 11.095165 4.947720 6.751952 28 C 6.077594 9.996604 13.545154 7.479633 8.732962 29 C 6.294650 9.449997 12.317842 6.116707 7.901987 30 C 6.767109 10.331480 13.496068 7.297111 8.826219 31 C 8.191692 11.722942 14.757048 8.523704 10.066321 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271522 3.895850 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944505 6.934644 2.537647 5.198429 36 H 4.784302 3.889194 5.444193 3.110255 5.176052 37 H 3.821165 4.586120 7.065071 3.851675 5.940613 38 H 5.208543 4.606881 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867140 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699517 44 H 8.006404 6.396643 7.120230 4.610804 3.131536 45 H 4.433271 8.677875 12.667400 7.033610 7.911617 46 H 4.909591 7.482799 10.182112 4.047952 6.144014 47 H 6.775666 10.845175 14.532694 8.509016 9.614193 48 H 7.118505 9.937712 12.445370 6.287129 8.240362 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613482 10.716018 12.702552 0.000000 10 C 3.235608 2.974555 4.501468 10.398358 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452393 1.547258 13 C 4.676026 3.424879 4.416610 11.840968 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702750 12.939258 2.577695 17 C 5.504636 3.703807 4.731890 12.236491 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855588 5.240280 5.255442 14.236031 3.867907 20 C 6.839732 4.733350 5.278893 13.589662 3.844831 21 C 6.057672 2.198939 1.324455 12.294789 3.606645 22 C 2.315159 6.471170 7.940736 7.774675 4.816506 23 C 7.399733 5.388399 5.502326 14.508878 4.333005 24 C 2.454786 6.709730 8.604539 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750777 4.127450 26 C 3.746061 7.844683 9.621558 4.833155 6.830239 27 C 2.830684 6.575726 8.653529 4.833759 5.640900 28 C 4.880602 8.714402 10.557785 3.511179 7.934379 29 C 4.216333 7.586770 9.679893 3.511461 6.932328 30 C 5.073882 8.603475 10.589309 2.591980 7.984035 31 C 6.468447 9.739200 11.730300 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968108 2.734437 4.159939 9.479710 2.160925 34 H 4.072486 3.303534 3.919849 11.136449 2.194391 35 H 2.799427 5.293154 7.178369 9.319624 2.833892 36 H 4.064512 5.510429 6.986866 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135145 3.502384 38 H 3.792717 1.917766 4.052259 9.743625 1.934183 39 H 5.279521 3.546137 4.960090 11.537762 2.710504 40 H 7.586388 6.078180 5.814090 15.073742 4.730559 41 H 7.581719 5.306683 5.862225 14.000039 4.714273 42 H 6.411222 3.228129 2.153158 12.900935 4.016817 43 H 3.359273 7.332957 8.684362 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961050 45 H 4.111163 8.216796 9.829367 5.633541 7.108602 46 H 2.449313 5.886237 8.045978 5.652444 4.880054 47 H 5.847183 9.637783 11.398974 3.494314 8.904796 48 H 4.844582 7.763422 9.920111 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582769 7.054379 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689297 8.338092 6.625604 4.732210 27 C 5.223746 5.875232 7.086118 5.359654 4.123700 28 C 7.366292 7.826472 9.445890 7.697775 5.979906 29 C 6.586620 7.140455 8.356287 6.634319 5.509398 30 C 7.548871 8.029299 9.459578 7.706725 6.310197 31 C 8.923279 9.353600 10.760044 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408191 5.626057 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982579 45 H 6.362572 6.836572 8.595461 6.947043 4.864009 46 H 4.570771 5.310901 6.255396 4.579364 3.716537 47 H 8.305817 8.711458 10.422775 8.680766 6.876344 48 H 7.048975 7.594096 8.615188 6.951261 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827453 4.543665 4.997736 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912169 4.342335 7.250505 5.585155 5.076782 26 C 9.127199 9.158426 2.511253 10.494133 10.525076 27 C 8.140904 7.606729 2.482740 9.439733 8.975039 28 C 10.326640 10.156587 3.780624 11.685511 11.535637 29 C 9.462347 8.776049 3.762771 10.744371 10.134180 30 C 10.482941 9.991068 4.273865 11.805224 11.364137 31 C 11.829581 11.210141 5.702428 13.137341 12.573369 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846316 4.098240 5.569469 4.994498 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102333 4.405328 5.371418 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798491 4.892562 7.953095 6.368145 5.533624 45 H 9.240649 9.541344 2.745902 10.611868 10.883764 46 H 7.390989 6.660397 2.670816 8.642613 8.014201 47 H 11.251053 11.180447 4.655795 12.619622 12.559113 48 H 9.810317 8.867549 4.630082 11.036488 10.190912 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822916 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632903 7.946346 0.000000 26 C 8.830645 3.025702 11.106256 1.403773 9.025283 27 C 8.031092 3.778099 9.783539 1.403212 7.805853 28 C 9.876375 4.409680 12.213744 2.425948 9.857854 29 C 9.165567 4.960028 11.018939 2.426825 8.749840 30 C 10.033500 5.219238 12.179915 2.803774 9.736787 31 C 11.262205 6.624175 13.451620 4.232355 10.816399 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132055 4.663237 3.871271 34 H 2.646829 4.614799 5.108140 6.064809 4.137726 35 H 6.410499 4.871160 5.727890 4.901402 6.527615 36 H 6.153626 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355800 7.593166 38 H 3.677171 5.671235 5.124640 5.634723 3.139006 39 H 4.687872 7.285994 3.372942 7.434720 4.277022 40 H 5.057938 8.515103 2.162728 9.989810 6.336210 41 H 5.779426 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945172 5.175634 8.212564 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480729 6.223409 8.507922 1.081489 45 H 8.950186 2.727993 11.343154 2.165823 9.370922 46 H 7.464039 4.044412 8.887659 2.147325 7.138178 47 H 10.707012 5.068363 13.198931 3.408810 10.747331 48 H 9.519454 5.902180 11.178835 3.409979 8.883717 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709267 5.018245 6.821882 6.252947 7.061941 34 H 7.066427 6.556456 8.293560 7.862296 8.651148 35 H 6.254619 4.670145 7.192381 5.859893 7.028215 36 H 7.706289 6.351245 8.763595 7.593664 8.719455 37 H 6.540804 5.517306 7.632630 6.772108 7.738326 38 H 6.935349 5.327418 7.797735 6.402679 7.570092 39 H 8.812973 7.053313 9.703390 8.130294 9.404399 40 H 11.149513 10.261397 12.389636 11.593482 12.598814 41 H 11.224032 9.516264 12.161631 10.597838 11.881630 42 H 9.152964 8.578541 10.278511 9.768738 10.564577 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584321 8.219568 10.304758 9.043015 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381635 3.252018 0.000000 34 H 10.014244 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046021 2.473907 4.854753 4.877652 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554822 4.319098 4.530184 4.581185 3.546101 40 H 13.957616 4.494127 6.149624 4.650798 6.438538 41 H 13.028015 5.806059 6.602122 6.116136 5.556533 42 H 11.839118 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667335 5.397665 5.926732 44 H 11.043163 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869354 7.053070 6.735444 46 H 4.596605 5.573739 4.579882 6.083545 3.784457 47 H 2.676157 8.956405 7.686187 9.113842 8.220988 48 H 2.676175 8.048881 6.773222 8.408158 6.060877 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701334 43 H 6.815379 5.592313 6.667697 8.347307 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154448 45 H 8.031093 6.780908 7.434433 9.307919 11.178507 46 H 5.501878 4.871607 4.463124 6.051672 9.516058 47 H 9.757545 8.561723 8.811082 10.753987 13.285801 48 H 7.827128 7.163640 6.518298 8.116592 11.943064 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807394 4.167790 9.291554 0.000000 45 H 11.655234 9.150314 2.249897 10.011730 0.000000 46 H 8.507522 8.072113 4.798737 7.528634 4.298429 47 H 13.207482 11.062064 4.700785 11.199819 2.451540 48 H 10.549780 10.209351 6.348170 9.061976 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362985459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003116 -0.000002172 2 9 0.000000300 -0.000002320 -0.000000786 3 9 -0.000000222 0.000001403 -0.000000220 4 8 -0.000000228 0.000001540 0.000000604 5 7 0.000000005 -0.000000852 0.000002778 6 7 0.000000107 -0.000000179 -0.000001510 7 7 -0.000000352 0.000000156 0.000004100 8 7 -0.000000270 -0.000000893 0.000005343 9 7 -0.000000353 0.000002442 -0.000000005 10 6 -0.000000107 0.000000083 0.000000171 11 6 0.000000066 -0.000000345 -0.000001728 12 6 0.000000029 -0.000001202 0.000001337 13 6 -0.000000134 0.000000361 -0.000000026 14 6 -0.000000028 0.000001080 -0.000002859 15 6 0.000000054 -0.000001151 -0.000001538 16 6 0.000000202 -0.000000743 -0.000000514 17 6 -0.000000129 0.000001970 0.000000507 18 6 0.000000299 -0.000001232 -0.000001212 19 6 0.000000122 -0.000000490 -0.000000436 20 6 -0.000000286 0.000002357 0.000000218 21 6 0.000000404 -0.000002274 0.000003851 22 6 0.000000367 -0.000002832 -0.000001897 23 6 -0.000000138 0.000001076 -0.000000079 24 6 0.000000107 -0.000000443 -0.000001174 25 6 -0.000000036 0.000000217 0.000004913 26 6 0.000000223 -0.000001339 -0.000001304 27 6 -0.000000139 0.000001223 -0.000000759 28 6 0.000000084 -0.000000627 -0.000000935 29 6 -0.000000271 0.000001981 -0.000000503 30 6 -0.000000166 0.000001040 -0.000000514 31 6 -0.000000016 0.000001882 -0.000000376 32 1 0.000000276 -0.000001357 -0.000002134 33 1 0.000000099 -0.000001522 0.000001436 34 1 0.000000308 -0.000002503 0.000000850 35 1 -0.000000151 0.000002074 -0.000002451 36 1 -0.000000064 0.000001576 -0.000002908 37 1 0.000000079 0.000000712 -0.000004108 38 1 -0.000000228 0.000001507 0.000001778 39 1 -0.000000405 0.000002935 0.000000639 40 1 0.000000200 -0.000001462 -0.000000815 41 1 -0.000000470 0.000003566 0.000000519 42 1 0.000000199 -0.000003004 0.000003475 43 1 0.000000512 -0.000003807 -0.000002076 44 1 -0.000000419 0.000001245 0.000006073 45 1 0.000000383 -0.000002634 -0.000001630 46 1 -0.000000218 0.000001931 -0.000000662 47 1 0.000000211 -0.000001312 -0.000001111 48 1 -0.000000383 0.000003283 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000046 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 16 17 18 19 20 21 22 23 24 25 26 27 28 105 DE= 2.50D-11 DEPred=-1.23D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00034 0.00208 0.00283 0.00352 0.00464 Eigenvalues --- 0.00564 0.01002 0.01201 0.01450 0.01509 Eigenvalues --- 0.01795 0.01836 0.01912 0.02055 0.02066 Eigenvalues --- 0.02127 0.02131 0.02159 0.02163 0.02177 Eigenvalues --- 0.02187 0.02194 0.02205 0.02216 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02457 Eigenvalues --- 0.02507 0.02788 0.02967 0.03863 0.04287 Eigenvalues --- 0.04798 0.04970 0.05310 0.05557 0.05606 Eigenvalues --- 0.05687 0.05923 0.06215 0.06479 0.06891 Eigenvalues --- 0.07703 0.08065 0.08802 0.09309 0.12358 Eigenvalues --- 0.13422 0.14458 0.15283 0.15959 0.15997 Eigenvalues --- 0.16002 0.16009 0.16018 0.16035 0.16055 Eigenvalues --- 0.16124 0.16146 0.16335 0.16622 0.17517 Eigenvalues --- 0.18238 0.18549 0.20081 0.20527 0.22091 Eigenvalues --- 0.22506 0.22868 0.23022 0.23677 0.23972 Eigenvalues --- 0.24248 0.24385 0.24804 0.24970 0.25019 Eigenvalues --- 0.25284 0.25796 0.25815 0.26305 0.26966 Eigenvalues --- 0.28350 0.29359 0.30047 0.30859 0.31753 Eigenvalues --- 0.32443 0.33129 0.33673 0.34379 0.34452 Eigenvalues --- 0.34551 0.34571 0.34764 0.34870 0.35242 Eigenvalues --- 0.35411 0.35450 0.35487 0.35512 0.35533 Eigenvalues --- 0.35604 0.35707 0.35924 0.36111 0.36249 Eigenvalues --- 0.38535 0.41231 0.41820 0.41947 0.42502 Eigenvalues --- 0.42960 0.43460 0.43749 0.45728 0.46381 Eigenvalues --- 0.46827 0.46957 0.47274 0.47591 0.47898 Eigenvalues --- 0.48124 0.48756 0.49632 0.52095 0.52472 Eigenvalues --- 0.53428 0.55588 0.56110 0.58292 0.61154 Eigenvalues --- 0.62046 0.65461 1.26788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.68245363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.37090079D-04 Skip linear search -- no minimum in search direction. 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 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 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0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000022 0.000004 NO Predicted change in Energy=-4.306654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751407 -1.715071 2.562891 2 9 0 -3.569140 -1.141890 1.732316 3 9 0 -7.010479 -1.112010 -1.437606 4 8 0 -0.873481 0.289522 -1.258831 5 7 0 -2.130147 2.040750 0.730040 6 7 0 1.550129 -1.017932 0.230140 7 7 0 -1.822764 2.742859 -0.383036 8 7 0 -3.484042 3.761747 0.750047 9 7 0 8.660235 0.931276 -1.670411 10 6 0 -1.561191 -0.210100 -0.138951 11 6 0 -0.886813 -1.562561 0.256350 12 6 0 -1.437733 0.801617 1.025177 13 6 0 -3.038176 -0.457747 -0.476160 14 6 0 -0.805412 -2.514197 -0.940400 15 6 0 0.478304 -1.383671 0.866425 16 6 0 -3.968969 -0.907074 0.462170 17 6 0 -3.519368 -0.243080 -1.770072 18 6 0 2.652037 -0.968865 1.055476 19 6 0 -5.304216 -1.134346 0.171270 20 6 0 -4.851064 -0.457110 -2.113400 21 6 0 -3.121515 2.659968 1.389450 22 6 0 2.404123 -1.316522 2.361219 23 6 0 -5.722510 -0.899716 -1.130306 24 6 0 3.948662 -0.565587 0.491677 25 6 0 -2.664980 3.762547 -0.327547 26 6 0 5.114066 -0.524548 1.273167 27 6 0 4.033035 -0.209994 -0.863106 28 6 0 6.325885 -0.140857 0.723273 29 6 0 5.239910 0.175334 -1.424881 30 6 0 6.396331 0.212364 -0.632981 31 6 0 7.644076 0.608579 -1.204812 32 1 0 -1.527244 -2.012071 1.021176 33 1 0 -0.379677 1.026502 1.181819 34 1 0 -1.858856 0.401612 1.947327 35 1 0 -0.152153 -2.101174 -1.710383 36 1 0 -1.796918 -2.678395 -1.369992 37 1 0 -0.404165 -3.480213 -0.623044 38 1 0 -1.071871 1.244834 -1.315724 39 1 0 -2.815584 0.094679 -2.522318 40 1 0 -5.989142 -1.481705 0.935509 41 1 0 -5.210981 -0.286978 -3.121818 42 1 0 -3.534944 2.283550 2.314794 43 1 0 3.087238 -1.361467 3.197293 44 1 0 -2.679220 4.528692 -1.090723 45 1 0 5.081651 -0.795617 2.323129 46 1 0 3.134207 -0.240180 -1.468368 47 1 0 7.219891 -0.113356 1.336977 48 1 0 5.293164 0.448418 -2.473464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.752972 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076307 3.633794 6.201308 2.932852 0.000000 6 N 2.562360 5.336555 8.722054 3.130552 4.811431 7 N 5.931103 4.755610 6.548628 2.772547 1.351436 8 N 7.156883 5.001775 6.401178 4.786122 2.189809 9 N 9.352730 12.862122 15.805078 9.564151 11.109701 10 C 3.861735 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369597 2.392941 3.841108 12 C 3.672958 2.969876 6.386139 2.407761 1.449825 13 C 5.017732 2.372201 4.139037 2.420101 2.919233 14 C 3.916035 4.082257 6.380924 2.822565 5.029198 15 C 1.749973 4.146086 7.839913 3.023841 4.306887 16 C 5.229515 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260279 9.979988 4.401004 5.659768 19 C 6.536640 2.333968 2.345274 4.868676 4.524177 20 C 7.405258 4.111178 2.355560 4.136293 4.661314 21 C 5.959652 3.843442 6.110982 4.205480 1.342037 22 C 1.712012 6.008818 10.154193 5.140704 5.872958 23 C 7.497740 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641247 11.141071 5.200822 6.618287 25 C 7.073234 5.395743 6.623964 4.017295 2.090244 26 C 4.702503 8.717224 12.437765 6.551675 7.704178 27 C 4.977127 8.086885 11.095173 4.947728 6.751946 28 C 6.077594 9.996587 13.545152 7.479628 8.732923 29 C 6.294650 9.449992 12.317851 6.116712 7.901975 30 C 6.767110 10.331469 13.496071 7.297109 8.826191 31 C 8.191692 11.722930 14.757052 8.523701 10.066290 32 H 2.767191 2.330723 6.076313 3.305022 4.107750 33 H 3.271534 3.895850 7.443262 2.596874 2.072908 34 H 3.416539 2.313807 6.347286 3.356036 2.059650 35 H 4.384788 4.944513 6.934659 2.537645 5.198429 36 H 4.784300 3.889207 5.444203 3.110246 5.176052 37 H 3.821158 4.586125 7.065075 3.851673 5.940613 38 H 5.208554 4.606881 6.390354 0.977352 2.436920 39 H 6.469774 4.494314 4.497759 2.325109 3.851604 40 H 6.938144 2.570367 2.609880 5.841436 5.228934 41 H 8.360947 5.195107 2.599123 4.755732 5.454051 42 H 5.867140 3.474780 6.139192 4.881633 2.131632 43 H 2.446142 6.819219 11.113433 6.186284 6.699517 44 H 8.006415 6.396641 7.120229 4.610804 3.131536 45 H 4.433272 8.677854 12.667392 7.033602 7.911570 46 H 4.909592 7.482801 10.182125 4.047968 6.144026 47 H 6.775666 10.845154 14.532689 8.509007 9.614144 48 H 7.118505 9.937711 12.445383 6.287137 8.240359 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961215 2.254297 0.000000 9 N 7.613483 10.715990 12.702506 0.000000 10 C 3.235604 2.974553 4.501471 10.398350 0.000000 11 C 2.497198 4.452130 5.944543 10.053744 1.562114 12 C 3.587501 2.428936 3.609078 10.452366 1.547258 13 C 4.676025 3.424876 4.416617 11.840965 1.535097 14 C 3.026144 5.383521 7.029946 10.099638 2.553896 15 C 1.299012 4.887158 6.495310 8.873473 2.558826 16 C 5.525085 4.317705 4.702756 12.939251 2.577695 17 C 5.504639 3.703805 4.731901 12.236494 2.548745 18 C 1.377602 5.989162 7.753931 6.865817 4.444511 19 C 6.855586 5.240275 5.255449 14.236028 3.867906 20 C 6.839735 4.733347 5.278905 13.589668 3.844831 21 C 6.057657 2.198939 1.324455 12.294745 3.606648 22 C 2.315159 6.471174 7.940730 7.774676 4.816507 23 C 7.399735 5.388394 5.502336 14.508881 4.333005 24 C 2.454786 6.709716 8.604514 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750740 4.127450 26 C 3.746062 7.844652 9.621509 4.833155 6.830228 27 C 2.830684 6.575727 8.653521 4.833759 5.640901 28 C 4.880603 8.714368 10.557732 3.511180 7.934368 29 C 4.216333 7.586764 9.679877 3.511461 6.932327 30 C 5.073882 8.603453 10.589271 2.591980 7.984028 31 C 6.468448 9.739175 11.730258 1.163398 9.302862 32 H 3.329306 4.966740 6.102421 10.940415 2.143396 33 H 2.968090 2.734438 4.159937 9.479678 2.160925 34 H 4.072470 3.303533 3.919849 11.136420 2.194391 35 H 2.799430 5.293152 7.178374 9.319632 2.833894 36 H 4.064516 5.510422 6.986872 11.066709 2.768305 37 H 3.257301 6.387225 7.988554 10.135165 3.502384 38 H 3.792716 1.917766 4.052262 9.743614 1.934183 39 H 5.279525 3.546136 4.960100 11.537768 2.710504 40 H 7.586386 6.078175 5.814096 15.073738 4.730559 41 H 7.581723 5.306681 5.862238 14.000049 4.714273 42 H 6.411204 3.228129 2.153158 12.900888 4.016822 43 H 3.359273 7.332965 8.684357 7.746581 5.836443 44 H 7.099092 2.103221 2.150437 11.910528 4.961049 45 H 4.111164 8.216756 9.829306 5.633541 7.108588 46 H 2.449312 5.886257 8.045993 5.652444 4.880063 47 H 5.847183 9.637740 11.398908 3.494314 8.904782 48 H 4.844582 7.763426 9.920107 3.495027 7.270886 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505902 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815513 4.490969 17 C 3.574600 3.638409 1.397082 3.634816 4.922748 18 C 3.676213 4.456652 5.914869 4.280832 2.221017 19 C 4.438924 4.407585 2.451915 4.835187 5.829489 20 C 4.749002 4.804778 2.442769 4.687733 6.175762 21 C 4.909945 2.534025 3.634225 6.128990 5.439050 22 C 3.914240 4.585998 6.197325 4.757755 2.438790 23 C 5.074066 5.089200 2.798016 5.178848 6.532323 24 C 4.942788 5.582751 7.054377 5.333774 3.585119 25 C 5.644430 3.478951 4.239368 6.575036 6.147305 26 C 6.174297 6.689266 8.338085 6.625617 4.732211 27 C 5.223747 5.875225 7.086122 5.359654 4.123700 28 C 7.366293 7.826440 9.445882 7.697788 5.979906 29 C 6.586620 7.140443 8.356289 6.634322 5.509399 30 C 7.548872 8.029275 9.459575 7.706734 6.310197 31 C 8.923280 9.353575 10.760041 9.011964 7.720581 32 H 1.094152 2.815114 2.634549 2.149640 2.107382 33 H 2.795877 1.092974 3.466916 4.149893 2.577700 34 H 2.768076 1.089821 2.828884 4.236821 3.133353 35 H 2.167458 4.190729 3.543062 1.090968 2.748132 36 H 2.172180 4.239851 2.696467 1.092975 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718963 38 H 3.222908 2.410417 2.733131 3.787108 3.751514 39 H 3.766643 3.870783 2.131076 3.653696 4.951646 40 H 5.147966 5.092831 3.427755 5.608577 6.468558 41 H 5.633610 5.711393 3.427792 5.397048 7.033974 42 H 5.103172 2.873593 3.943465 6.408199 5.626051 43 H 4.947996 5.465564 7.199421 5.796724 3.498567 44 H 6.490816 4.461996 5.036974 7.289447 6.982580 45 H 6.362574 6.836534 8.595450 6.947060 4.864010 46 H 4.570771 5.310907 6.255407 4.579356 3.716537 47 H 8.305818 8.711421 10.422764 8.680782 6.876345 48 H 7.048975 7.594091 8.615195 6.951260 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826180 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160894 2.425637 0.000000 21 C 3.781774 4.309125 6.827435 4.543673 4.997748 22 C 6.662607 7.301205 1.373788 8.015457 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925046 7.809673 1.470285 9.275877 9.177874 25 C 4.912168 4.342339 7.250496 5.585154 5.076785 26 C 9.127188 9.158423 2.511254 10.494124 10.525075 27 C 8.140905 7.606739 2.482740 9.439736 8.975050 28 C 10.326629 10.156586 3.780624 11.685503 11.535637 29 C 9.462347 8.776058 3.762772 10.744373 10.134190 30 C 10.482935 9.991071 4.273866 11.805221 11.364143 31 C 11.829575 11.210144 5.702428 13.137338 12.573375 32 H 2.737795 3.858620 4.307650 3.969667 4.826101 33 H 4.140003 4.492568 3.631631 5.471888 5.749163 34 H 2.893255 4.122134 4.798100 4.169419 5.116661 35 H 4.551258 3.846325 4.098241 5.569482 4.994511 36 H 3.348463 3.009594 5.347765 4.130462 3.848970 37 H 4.528417 4.636722 4.297053 5.490403 5.579895 38 H 4.023032 2.900097 4.938679 5.077833 4.220806 39 H 3.352756 1.084097 6.620168 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083441 3.411871 41 H 3.843447 2.165802 8.929827 3.401640 1.084155 42 H 3.714926 4.803149 7.102311 4.405342 5.371434 43 H 7.581387 8.341028 2.220567 8.923279 9.593642 44 H 5.798490 4.892563 7.953088 6.368142 5.533625 45 H 9.240633 9.541337 2.745903 10.611855 10.883759 46 H 7.390996 6.660412 2.670816 8.642622 8.014217 47 H 11.251038 11.180442 4.655796 12.619610 12.559110 48 H 9.810322 8.867562 4.630083 11.036495 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876735 0.000000 23 C 5.077962 8.854753 0.000000 24 C 7.822889 2.538640 9.811933 0.000000 25 C 2.090977 7.663042 5.632905 7.946328 0.000000 26 C 8.830598 3.025702 11.106252 1.403773 9.025244 27 C 8.031082 3.778099 9.783546 1.403212 7.805851 28 C 9.876324 4.409680 12.213740 2.425948 9.857811 29 C 9.165549 4.960028 11.018946 2.426825 8.749830 30 C 10.033463 5.219239 12.179917 2.803774 9.736758 31 C 11.262164 6.624176 13.451622 4.232355 10.816365 32 H 4.950280 4.211313 4.844219 5.688430 6.038187 33 H 3.198280 3.824957 6.132056 4.663214 3.871271 34 H 2.646829 4.614789 5.108141 6.064788 4.137725 35 H 6.410504 4.871158 5.727903 4.901406 6.527616 36 H 6.153633 5.781469 4.316413 6.398551 6.582246 37 H 7.009703 4.633990 5.933049 5.355814 7.593166 38 H 3.677174 5.671243 5.124639 5.634720 3.139007 39 H 4.687882 7.285999 3.372942 7.434725 4.277027 40 H 5.057944 8.515095 2.162728 9.989805 6.336209 41 H 5.779438 9.439994 2.145514 9.850585 5.539741 42 H 1.081145 6.945157 5.175650 8.212533 3.150593 43 H 7.615041 1.080595 9.826138 2.948870 8.471602 44 H 3.136721 8.480732 6.223408 8.507907 1.081489 45 H 8.950126 2.727993 11.343145 2.165824 9.370871 46 H 7.464050 4.044413 8.887672 2.147325 7.138198 47 H 10.706949 5.068363 13.198925 3.408811 10.747276 48 H 9.519448 5.902181 11.178847 3.409979 8.883720 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810524 6.141230 8.078479 7.520792 8.394486 33 H 5.709231 5.018234 6.821844 6.252930 7.061912 34 H 7.066393 6.556445 8.293525 7.862281 8.651122 35 H 6.254629 4.670143 7.192392 5.859893 7.028221 36 H 7.706300 6.351243 8.763606 7.593664 8.719461 37 H 6.540829 5.517309 7.632656 6.772115 7.738344 38 H 6.935336 5.327425 7.797721 6.402682 7.570084 39 H 8.812974 7.053325 9.703391 8.130306 9.404405 40 H 11.149502 10.261398 12.389625 11.593483 12.598809 41 H 11.224034 9.516278 12.161635 10.597852 11.881639 42 H 9.152911 8.578527 10.278456 9.768716 10.564536 43 H 2.917315 4.325190 4.254351 5.325434 5.300758 44 H 9.584285 8.219569 10.304717 9.043009 10.060111 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381604 3.252022 0.000000 34 H 10.014216 2.606451 1.778893 0.000000 35 H 8.269193 3.059450 4.266025 4.749276 0.000000 36 H 9.998193 2.496878 4.716628 4.527128 1.776036 37 H 9.046041 2.473905 4.854751 4.877653 1.774137 38 H 8.739843 4.034339 2.600870 3.460906 3.492479 39 H 10.554829 4.319093 4.530185 4.581186 3.546107 40 H 13.957611 4.494125 6.149624 4.650799 6.438551 41 H 13.028025 5.806054 6.602123 6.116138 5.556546 42 H 11.839073 4.914944 3.580435 2.546762 6.846251 43 H 6.635087 5.143172 4.667337 5.397658 5.926728 44 H 11.043131 6.969128 4.766307 5.189946 7.122161 45 H 4.580846 6.844877 5.869311 7.053029 6.735458 46 H 4.596605 5.573738 4.579886 6.083547 3.784446 47 H 2.676157 8.956407 7.686143 9.113801 8.221001 48 H 2.676176 8.048881 6.773212 8.408149 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990033 4.822002 0.000000 39 H 3.171037 4.711904 2.412315 0.000000 40 H 4.931749 6.133115 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420225 7.187047 4.508472 5.357826 4.701347 43 H 6.815378 5.592312 6.667707 8.347313 9.354721 44 H 7.266261 8.338894 3.663047 4.661388 7.154445 45 H 8.031109 6.780941 7.434415 9.307916 11.178491 46 H 5.501869 4.871597 4.463145 6.051690 9.516066 47 H 9.757559 8.561754 8.811063 10.753986 13.285787 48 H 7.827125 7.163641 6.518306 8.116608 11.943070 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485520 7.610405 0.000000 44 H 5.807396 4.167790 9.291560 0.000000 45 H 11.655232 9.150249 2.249896 10.011681 0.000000 46 H 8.507541 8.072119 4.798738 7.528657 4.298430 47 H 13.207483 11.061997 4.700785 11.199765 2.451539 48 H 10.549798 10.209340 6.348172 9.061982 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365226004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1576 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2089. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000358 -0.000003137 -0.000001972 2 9 0.000000360 -0.000002344 -0.000000664 3 9 -0.000000145 0.000001415 -0.000000211 4 8 -0.000000215 0.000001513 0.000000630 5 7 -0.000000041 -0.000001030 0.000003065 6 7 -0.000000032 -0.000000319 -0.000001196 7 7 -0.000000201 0.000000630 0.000003484 8 7 0.000000073 -0.000001398 0.000005131 9 7 -0.000000296 0.000002433 -0.000000014 10 6 0.000000090 -0.000000041 0.000000003 11 6 0.000000217 -0.000000396 -0.000001676 12 6 0.000000190 -0.000001620 0.000001254 13 6 0.000000137 0.000000487 0.000000157 14 6 -0.000000026 0.000001191 -0.000002756 15 6 0.000000388 -0.000000965 -0.000001909 16 6 0.000000146 -0.000000781 -0.000000361 17 6 -0.000000397 0.000002015 0.000000152 18 6 0.000000238 -0.000001037 -0.000001774 19 6 -0.000000198 -0.000000500 -0.000000712 20 6 -0.000000283 0.000002334 0.000000314 21 6 -0.000000167 -0.000001614 0.000003967 22 6 0.000000408 -0.000002865 -0.000001875 23 6 -0.000000015 0.000001063 -0.000000022 24 6 0.000000037 -0.000000435 -0.000001249 25 6 -0.000000220 0.000000347 0.000005209 26 6 0.000000095 -0.000001361 -0.000001348 27 6 -0.000000114 0.000001165 -0.000000472 28 6 0.000000184 -0.000000545 -0.000001230 29 6 -0.000000158 0.000002007 -0.000000419 30 6 -0.000000120 0.000001031 -0.000000491 31 6 -0.000000253 0.000001826 -0.000000311 32 1 0.000000183 -0.000001392 -0.000002098 33 1 0.000000169 -0.000001485 0.000001430 34 1 0.000000212 -0.000002544 0.000000971 35 1 -0.000000174 0.000002057 -0.000002436 36 1 -0.000000123 0.000001549 -0.000002946 37 1 0.000000090 0.000000710 -0.000004118 38 1 -0.000000301 0.000001538 0.000001846 39 1 -0.000000391 0.000002955 0.000000637 40 1 0.000000261 -0.000001459 -0.000000798 41 1 -0.000000409 0.000003559 0.000000597 42 1 0.000000258 -0.000003091 0.000003452 43 1 0.000000621 -0.000003812 -0.000001931 44 1 -0.000000377 0.000001145 0.000006130 45 1 0.000000329 -0.000002681 -0.000001592 46 1 -0.000000211 0.000001952 -0.000000665 47 1 0.000000205 -0.000001335 -0.000001113 48 1 -0.000000381 0.000003266 -0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006130 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000063 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 16 17 18 19 20 21 22 23 24 25 26 27 28 106 DE= -1.73D-11 DEPred=-4.31D-12 R= 4.01D+00 Trust test= 4.01D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00037 0.00227 0.00293 0.00330 0.00480 Eigenvalues --- 0.00560 0.00996 0.01235 0.01460 0.01508 Eigenvalues --- 0.01796 0.01843 0.01928 0.02057 0.02066 Eigenvalues --- 0.02127 0.02133 0.02161 0.02166 0.02178 Eigenvalues --- 0.02188 0.02193 0.02204 0.02217 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02288 0.02457 Eigenvalues --- 0.02507 0.02795 0.02957 0.03866 0.04238 Eigenvalues --- 0.04795 0.04963 0.05313 0.05557 0.05599 Eigenvalues --- 0.05688 0.05922 0.06222 0.06487 0.06927 Eigenvalues --- 0.07698 0.08076 0.08771 0.09319 0.12373 Eigenvalues --- 0.13515 0.14381 0.15081 0.15948 0.15997 Eigenvalues --- 0.16006 0.16010 0.16021 0.16038 0.16053 Eigenvalues --- 0.16118 0.16143 0.16304 0.16619 0.17523 Eigenvalues --- 0.18269 0.18547 0.20052 0.20656 0.22087 Eigenvalues --- 0.22506 0.22846 0.23108 0.23719 0.23969 Eigenvalues --- 0.24267 0.24394 0.24821 0.24971 0.25016 Eigenvalues --- 0.25301 0.25788 0.25816 0.26367 0.26985 Eigenvalues --- 0.28357 0.29411 0.30093 0.30599 0.31865 Eigenvalues --- 0.32364 0.33034 0.33744 0.34330 0.34455 Eigenvalues --- 0.34530 0.34557 0.34778 0.34884 0.35216 Eigenvalues --- 0.35409 0.35451 0.35483 0.35514 0.35544 Eigenvalues --- 0.35606 0.35698 0.35915 0.36085 0.36178 Eigenvalues --- 0.38569 0.41323 0.41834 0.41994 0.42529 Eigenvalues --- 0.43003 0.43445 0.43815 0.45700 0.45977 Eigenvalues --- 0.46912 0.47006 0.47237 0.47576 0.47881 Eigenvalues --- 0.47982 0.48647 0.49889 0.51966 0.52393 Eigenvalues --- 0.53501 0.55521 0.56174 0.58293 0.61021 Eigenvalues --- 0.61838 0.65197 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.79696681D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16632 0.83368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 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0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.502657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715068 2.562896 2 9 0 -3.569141 -1.141884 1.732318 3 9 0 -7.010477 -1.112015 -1.437607 4 8 0 -0.873479 0.289520 -1.258830 5 7 0 -2.130148 2.040752 0.730034 6 7 0 1.550129 -1.017931 0.230144 7 7 0 -1.822764 2.742859 -0.383043 8 7 0 -3.484045 3.761747 0.750033 9 7 0 8.660233 0.931281 -1.670413 10 6 0 -1.561191 -0.210100 -0.138949 11 6 0 -0.886813 -1.562560 0.256356 12 6 0 -1.437733 0.801620 1.025176 13 6 0 -3.038175 -0.457748 -0.476159 14 6 0 -0.805412 -2.514200 -0.940391 15 6 0 0.478304 -1.383668 0.866430 16 6 0 -3.968968 -0.907072 0.462171 17 6 0 -3.519366 -0.243085 -1.770073 18 6 0 2.652038 -0.968865 1.055479 19 6 0 -5.304216 -1.134346 0.171270 20 6 0 -4.851061 -0.457117 -2.113401 21 6 0 -3.121517 2.659971 1.389441 22 6 0 2.404125 -1.316521 2.361223 23 6 0 -5.722508 -0.899720 -1.130307 24 6 0 3.948662 -0.565587 0.491679 25 6 0 -2.664981 3.762546 -0.327559 26 6 0 5.114074 -0.524579 1.273159 27 6 0 4.033027 -0.209962 -0.863097 28 6 0 6.325892 -0.140888 0.723264 29 6 0 5.239902 0.175367 -1.424872 30 6 0 6.396330 0.212366 -0.632981 31 6 0 7.644074 0.608583 -1.204814 32 1 0 -1.527244 -2.012067 1.021183 33 1 0 -0.379678 1.026506 1.181818 34 1 0 -1.858857 0.401618 1.947327 35 1 0 -0.152155 -2.101179 -1.710377 36 1 0 -1.796919 -2.678401 -1.369981 37 1 0 -0.404162 -3.480214 -0.623033 38 1 0 -1.071871 1.244831 -1.315726 39 1 0 -2.815581 0.094671 -2.522319 40 1 0 -5.989142 -1.481701 0.935510 41 1 0 -5.210977 -0.286989 -3.121820 42 1 0 -3.534948 2.283556 2.314786 43 1 0 3.087240 -1.361464 3.197296 44 1 0 -2.679220 4.528689 -1.090737 45 1 0 5.081665 -0.795677 2.323114 46 1 0 3.134193 -0.240125 -1.468352 47 1 0 7.219904 -0.113412 1.336962 48 1 0 5.293149 0.448476 -2.473449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752974 4.678900 0.000000 4 O 4.611315 4.273462 6.297539 0.000000 5 N 5.076311 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336555 8.722053 3.130551 4.811431 7 N 5.931106 4.755609 6.548627 2.772547 1.351436 8 N 7.156887 5.001772 6.401176 4.786121 2.189809 9 N 9.352731 12.862122 15.805075 9.564148 11.109698 10 C 3.861737 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841109 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082257 6.380922 2.822566 5.029198 15 C 1.749974 4.146087 7.839912 3.023840 4.306888 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260281 9.979988 4.401003 5.659771 19 C 6.536642 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661314 21 C 5.959657 3.843440 6.110981 4.205479 1.342037 22 C 1.712012 6.008821 10.154194 5.140704 5.872962 23 C 7.497742 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641248 11.141070 5.200821 6.618289 25 C 7.073238 5.395742 6.623963 4.017295 2.090244 26 C 4.702503 8.717231 12.437767 6.551680 7.704197 27 C 4.977127 8.086880 11.095167 4.947716 6.751926 28 C 6.077595 9.996593 13.545153 7.479632 8.732938 29 C 6.294650 9.449986 12.317844 6.116701 7.901956 30 C 6.767110 10.331469 13.496068 7.297106 8.826190 31 C 8.191693 11.722929 14.757049 8.523698 10.066288 32 H 2.767191 2.330724 6.076313 3.305022 4.107750 33 H 3.271538 3.895850 7.443262 2.596874 2.072908 34 H 3.416544 2.313806 6.347286 3.356036 2.059651 35 H 4.384789 4.944511 6.934653 2.537645 5.198428 36 H 4.784298 3.889206 5.444201 3.110249 5.176053 37 H 3.821155 4.586126 7.065075 3.851673 5.940613 38 H 5.208556 4.606880 6.390354 0.977352 2.436919 39 H 6.469775 4.494314 4.497759 2.325109 3.851604 40 H 6.938146 2.570367 2.609880 5.841435 5.228933 41 H 8.360948 5.195106 2.599123 4.755731 5.454051 42 H 5.867145 3.474777 6.139190 4.881632 2.131632 43 H 2.446142 6.819222 11.113435 6.186284 6.699522 44 H 8.006419 6.396640 7.120227 4.610804 3.131536 45 H 4.433272 8.677866 12.667398 7.033613 7.911604 46 H 4.909591 7.482791 10.182115 4.047945 6.143988 47 H 6.775666 10.845163 14.532693 8.509015 9.614169 48 H 7.118505 9.937702 12.445373 6.287120 8.240327 6 7 8 9 10 6 N 0.000000 7 N 5.088805 0.000000 8 N 6.961215 2.254297 0.000000 9 N 7.613482 10.715985 12.702503 0.000000 10 C 3.235604 2.974553 4.501470 10.398347 0.000000 11 C 2.497198 4.452130 5.944542 10.053744 1.562114 12 C 3.587501 2.428937 3.609078 10.452365 1.547258 13 C 4.676024 3.424876 4.416615 11.840962 1.535096 14 C 3.026144 5.383522 7.029945 10.099639 2.553896 15 C 1.299012 4.887159 6.495311 8.873472 2.558826 16 C 5.525085 4.317705 4.702753 12.939249 2.577695 17 C 5.504637 3.703805 4.731899 12.236490 2.548745 18 C 1.377602 5.989164 7.753935 6.865817 4.444511 19 C 6.855586 5.240275 5.255446 14.236025 3.867906 20 C 6.839733 4.733347 5.278902 13.589663 3.844831 21 C 6.057657 2.198939 1.324455 12.294743 3.606647 22 C 2.315159 6.471178 7.940736 7.774676 4.816509 23 C 7.399734 5.388394 5.502334 14.508877 4.333005 24 C 2.454786 6.709717 8.604516 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750735 4.127450 26 C 3.746061 7.844671 9.621533 4.833155 6.830234 27 C 2.830684 6.575704 8.653499 4.833759 5.640892 28 C 4.880602 8.714384 10.557752 3.511179 7.934373 29 C 4.216333 7.586742 9.679855 3.511461 6.932319 30 C 5.073882 8.603450 10.589270 2.591980 7.984026 31 C 6.468447 9.739171 11.730256 1.163398 9.302860 32 H 3.329306 4.966740 6.102420 10.940415 2.143396 33 H 2.968091 2.734438 4.159937 9.479677 2.160925 34 H 4.072471 3.303534 3.919849 11.136419 2.194391 35 H 2.799432 5.293151 7.178371 9.319635 2.833892 36 H 4.064517 5.510424 6.986872 11.066711 2.768306 37 H 3.257300 6.387226 7.988553 10.135164 3.502384 38 H 3.792715 1.917765 4.052260 9.743611 1.934183 39 H 5.279523 3.546137 4.960099 11.537763 2.710504 40 H 7.586385 6.078174 5.814092 15.073736 4.730559 41 H 7.581721 5.306681 5.862236 14.000044 4.714273 42 H 6.411205 3.228129 2.153158 12.900887 4.016821 43 H 3.359273 7.332969 8.684364 7.746581 5.836444 44 H 7.099092 2.103221 2.150437 11.910523 4.961049 45 H 4.111164 8.216791 9.829348 5.633541 7.108600 46 H 2.449312 5.886213 8.045949 5.652445 4.880045 47 H 5.847183 9.637766 11.398941 3.494314 8.904790 48 H 4.844581 7.763389 9.920068 3.495028 7.270873 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922748 18 C 3.676213 4.456654 5.914869 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835185 5.829489 20 C 4.749002 4.804778 2.442769 4.687731 6.175762 21 C 4.909944 2.534025 3.634223 6.128989 5.439051 22 C 3.914240 4.586002 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178846 6.532323 24 C 4.942788 5.582753 7.054376 5.333773 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689281 8.338089 6.625610 4.732211 27 C 5.223746 5.875210 7.086114 5.359662 4.123700 28 C 7.366293 7.826452 9.445886 7.697783 5.979906 29 C 6.586620 7.140430 8.356281 6.634329 5.509398 30 C 7.548871 8.029274 9.459573 7.706734 6.310197 31 C 8.923279 9.353574 10.760039 9.011965 7.720581 32 H 1.094152 2.815114 2.634550 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149894 2.577701 34 H 2.768077 1.089821 2.828883 4.236821 3.133354 35 H 2.167458 4.190728 3.543059 1.090968 2.748133 36 H 2.172180 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787109 3.751514 39 H 3.766643 3.870783 2.131077 3.653695 4.951646 40 H 5.147966 5.092831 3.427755 5.608575 6.468559 41 H 5.633609 5.711393 3.427791 5.397046 7.033973 42 H 5.103171 2.873593 3.943463 6.408198 5.626052 43 H 4.947996 5.465567 7.199422 5.796723 3.498567 44 H 6.490816 4.461997 5.036974 7.289447 6.982581 45 H 6.362573 6.836560 8.595459 6.947047 4.864010 46 H 4.570771 5.310878 6.255392 4.579373 3.716536 47 H 8.305817 8.711439 10.422770 8.680773 6.876344 48 H 7.048975 7.594068 8.615183 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826179 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160894 2.425636 0.000000 21 C 3.781771 4.309124 6.827439 4.543671 4.997746 22 C 6.662609 7.301206 1.373788 8.015459 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809671 1.470285 9.275877 9.177872 25 C 4.912167 4.342338 7.250498 5.585153 5.076784 26 C 9.127193 9.158426 2.511253 10.494128 10.525077 27 C 8.140898 7.606730 2.482740 9.439730 8.975042 28 C 10.326633 10.156587 3.780624 11.685506 11.535638 29 C 9.462341 8.776049 3.762771 10.744367 10.134182 30 C 10.482934 9.991067 4.273865 11.805220 11.364139 31 C 11.829573 11.210140 5.702428 13.137336 12.573370 32 H 2.737796 3.858621 4.307650 3.969667 4.826101 33 H 4.140003 4.492568 3.631634 5.471888 5.749163 34 H 2.893255 4.122134 4.798103 4.169419 5.116661 35 H 4.551255 3.846320 4.098243 5.569478 4.994505 36 H 3.348461 3.009595 5.347765 4.130459 3.848969 37 H 4.528418 4.636722 4.297050 5.490404 5.579894 38 H 4.023031 2.900096 4.938680 5.077833 4.220805 39 H 3.352756 1.084097 6.620167 3.867713 2.148223 40 H 2.152987 3.867059 8.657216 1.083440 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714924 4.803148 7.102315 4.405340 5.371432 43 H 7.581389 8.341029 2.220567 8.923281 9.593643 44 H 5.798488 4.892563 7.953091 6.368141 5.533624 45 H 9.240643 9.541345 2.745902 10.611863 10.883765 46 H 7.390984 6.660397 2.670816 8.642612 8.014204 47 H 11.251045 11.180446 4.655795 12.619616 12.559113 48 H 9.810311 8.867549 4.630082 11.036485 10.190915 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077961 8.854754 0.000000 24 C 7.822892 2.538640 9.811932 0.000000 25 C 2.090977 7.663047 5.632903 7.946330 0.000000 26 C 8.830619 3.025703 11.106254 1.403773 9.025266 27 C 8.031061 3.778099 9.783539 1.403212 7.805827 28 C 9.876342 4.409680 12.213742 2.425948 9.857830 29 C 9.165530 4.960028 11.018939 2.426825 8.749807 30 C 10.033463 5.219239 12.179914 2.803774 9.736755 31 C 11.262163 6.624176 13.451619 4.232355 10.816361 32 H 4.950279 4.211313 4.844220 5.688429 6.038187 33 H 3.198280 3.824961 6.132056 4.663215 3.871271 34 H 2.646829 4.614794 5.108141 6.064790 4.137726 35 H 6.410502 4.871158 5.727898 4.901407 6.527614 36 H 6.153632 5.781468 4.316411 6.398552 6.582247 37 H 7.009703 4.633986 5.933050 5.355811 7.593166 38 H 3.677173 5.671245 5.124638 5.634720 3.139006 39 H 4.687881 7.285999 3.372942 7.434723 4.277027 40 H 5.057942 8.515097 2.162728 9.989805 6.336207 41 H 5.779437 9.439993 2.145514 9.850583 5.539740 42 H 1.081145 6.945163 5.175648 8.212536 3.150593 43 H 7.615047 1.080595 9.826140 2.948870 8.471607 44 H 3.136721 8.480737 6.223407 8.507909 1.081489 45 H 8.950164 2.727994 11.343152 2.165824 9.370911 46 H 7.464010 4.044412 8.887660 2.147325 7.138151 47 H 10.706979 5.068364 13.198929 3.408810 10.747308 48 H 9.519414 5.902180 11.178836 3.409979 8.883678 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709248 5.018216 6.821858 6.252915 7.061912 34 H 7.066407 6.556433 8.293537 7.862270 8.651122 35 H 6.254624 4.670154 7.192388 5.859902 7.028224 36 H 7.706294 6.351251 8.763601 7.593672 8.719463 37 H 6.540814 5.517320 7.632643 6.772125 7.738342 38 H 6.935347 5.327408 7.797729 6.402666 7.570082 39 H 8.812977 7.053315 9.703393 8.130296 9.404401 40 H 11.149507 10.261393 12.389629 11.593477 12.598807 41 H 11.224035 9.516269 12.161635 10.597843 11.881635 42 H 9.152933 8.578509 10.278474 9.768699 10.564536 43 H 2.917316 4.325189 4.254352 5.325434 5.300759 44 H 9.584308 8.219544 10.304736 9.042983 10.060109 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381603 3.252021 0.000000 34 H 10.014216 2.606451 1.778893 0.000000 35 H 8.269195 3.059450 4.266026 4.749276 0.000000 36 H 9.998194 2.496876 4.716630 4.527128 1.776036 37 H 9.046039 2.473906 4.854751 4.877653 1.774137 38 H 8.739840 4.034340 2.600870 3.460906 3.492479 39 H 10.554824 4.319093 4.530185 4.581187 3.546103 40 H 13.957609 4.494125 6.149623 4.650798 6.438547 41 H 13.028020 5.806054 6.602123 6.116137 5.556540 42 H 11.839072 4.914943 3.580435 2.546762 6.846248 43 H 6.635088 5.143172 4.667341 5.397662 5.926729 44 H 11.043127 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844875 5.869342 7.053055 6.735448 46 H 4.596605 5.573739 4.579852 6.083523 3.784466 47 H 2.676157 8.956406 7.686164 9.113819 8.220994 48 H 2.676176 8.048882 6.773187 8.408130 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822002 0.000000 39 H 3.171039 4.711903 2.412315 0.000000 40 H 4.931746 6.133116 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420224 7.187046 4.508471 5.357825 4.701344 43 H 6.815377 5.592308 6.667709 8.347313 9.354724 44 H 7.266263 8.338894 3.663047 4.661387 7.154443 45 H 8.031097 6.780916 7.434435 9.307924 11.178500 46 H 5.501885 4.871622 4.463111 6.051674 9.516056 47 H 9.757551 8.561736 8.811078 10.753990 13.285792 48 H 7.827137 7.163659 6.518281 8.116593 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242873 0.000000 43 H 10.485520 7.610411 0.000000 44 H 5.807395 4.167791 9.291566 0.000000 45 H 11.655237 9.150287 2.249898 10.011722 0.000000 46 H 8.507527 8.072084 4.798737 7.528609 4.298429 47 H 13.207485 11.062026 4.700786 11.199798 2.451540 48 H 10.549785 10.209310 6.348171 9.061937 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366226926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3151 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3224 577. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003176 -0.000002100 2 9 0.000000328 -0.000002335 -0.000000759 3 9 -0.000000129 0.000001408 -0.000000194 4 8 -0.000000177 0.000001461 0.000000577 5 7 -0.000000005 -0.000001101 0.000003014 6 7 0.000000110 -0.000000241 -0.000001366 7 7 -0.000000082 0.000000445 0.000003607 8 7 0.000000023 -0.000001223 0.000005246 9 7 -0.000000250 0.000002455 -0.000000059 10 6 0.000000038 0.000000091 0.000000045 11 6 0.000000144 -0.000000407 -0.000001645 12 6 0.000000138 -0.000001418 0.000001293 13 6 -0.000000014 0.000000436 0.000000028 14 6 -0.000000011 0.000001091 -0.000002865 15 6 0.000000254 -0.000001027 -0.000001651 16 6 0.000000061 -0.000000813 -0.000000321 17 6 -0.000000323 0.000001993 0.000000247 18 6 0.000000119 -0.000001198 -0.000001582 19 6 0.000000074 -0.000000494 -0.000000497 20 6 -0.000000297 0.000002336 0.000000305 21 6 -0.000000075 -0.000001703 0.000003846 22 6 0.000000428 -0.000002793 -0.000001825 23 6 -0.000000133 0.000001097 -0.000000178 24 6 0.000000111 -0.000000423 -0.000001199 25 6 -0.000000348 0.000000272 0.000005262 26 6 0.000000251 -0.000001342 -0.000001273 27 6 -0.000000126 0.000001226 -0.000000723 28 6 0.000000142 -0.000000582 -0.000001075 29 6 -0.000000149 0.000001988 -0.000000418 30 6 -0.000000072 0.000001072 -0.000000619 31 6 -0.000000391 0.000001778 -0.000000192 32 1 0.000000217 -0.000001350 -0.000002118 33 1 0.000000155 -0.000001500 0.000001433 34 1 0.000000251 -0.000002525 0.000000912 35 1 -0.000000159 0.000002077 -0.000002439 36 1 -0.000000087 0.000001578 -0.000002913 37 1 0.000000067 0.000000730 -0.000004099 38 1 -0.000000284 0.000001550 0.000001840 39 1 -0.000000370 0.000002952 0.000000664 40 1 0.000000212 -0.000001467 -0.000000814 41 1 -0.000000448 0.000003563 0.000000560 42 1 0.000000247 -0.000003053 0.000003438 43 1 0.000000579 -0.000003798 -0.000002009 44 1 -0.000000364 0.000001151 0.000006109 45 1 0.000000341 -0.000002649 -0.000001631 46 1 -0.000000204 0.000001932 -0.000000651 47 1 0.000000198 -0.000001321 -0.000001111 48 1 -0.000000398 0.000003260 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000029 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 16 17 18 19 20 21 22 23 24 25 26 27 28 107 DE= -3.27D-11 DEPred=-8.50D-12 R= 3.85D+00 Trust test= 3.85D+00 RLast= 5.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00034 0.00240 0.00288 0.00331 0.00476 Eigenvalues --- 0.00568 0.00991 0.01236 0.01453 0.01514 Eigenvalues --- 0.01797 0.01846 0.01923 0.02055 0.02066 Eigenvalues --- 0.02127 0.02132 0.02161 0.02165 0.02177 Eigenvalues --- 0.02188 0.02195 0.02206 0.02216 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02454 Eigenvalues --- 0.02507 0.02792 0.02962 0.03872 0.04306 Eigenvalues --- 0.04828 0.04971 0.05295 0.05552 0.05603 Eigenvalues --- 0.05688 0.05917 0.06203 0.06495 0.06917 Eigenvalues --- 0.07683 0.08072 0.08874 0.09313 0.12379 Eigenvalues --- 0.13455 0.14374 0.15267 0.15957 0.15996 Eigenvalues --- 0.16004 0.16010 0.16019 0.16038 0.16051 Eigenvalues --- 0.16114 0.16131 0.16338 0.16639 0.17523 Eigenvalues --- 0.18290 0.18546 0.20164 0.20510 0.22087 Eigenvalues --- 0.22515 0.22874 0.23123 0.23749 0.23947 Eigenvalues --- 0.24272 0.24379 0.24821 0.24976 0.25019 Eigenvalues --- 0.25313 0.25803 0.25839 0.26338 0.26976 Eigenvalues --- 0.28364 0.29412 0.30126 0.31047 0.31764 Eigenvalues --- 0.32598 0.33027 0.33749 0.34331 0.34453 Eigenvalues --- 0.34534 0.34558 0.34774 0.34875 0.35209 Eigenvalues --- 0.35410 0.35451 0.35487 0.35514 0.35547 Eigenvalues --- 0.35606 0.35699 0.35922 0.36119 0.36185 Eigenvalues --- 0.38575 0.41290 0.41719 0.42040 0.42497 Eigenvalues --- 0.43040 0.43524 0.43731 0.45740 0.46120 Eigenvalues --- 0.46903 0.46988 0.47266 0.47585 0.47895 Eigenvalues --- 0.48070 0.48700 0.49858 0.52022 0.52467 Eigenvalues --- 0.53482 0.55525 0.56133 0.58321 0.61130 Eigenvalues --- 0.61869 0.65242 1.26756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.87927270D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78374 0.21626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D103 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 0.00000 -0.00000 0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 -0.00000 0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 0.00000 -0.00000 -0.00000 3.13948 D112 -0.00127 -0.00000 0.00000 -0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.964290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715036 2.562903 2 9 0 -3.569145 -1.141899 1.732310 3 9 0 -7.010468 -1.112028 -1.437629 4 8 0 -0.873478 0.289536 -1.258818 5 7 0 -2.130165 2.040753 0.730048 6 7 0 1.550133 -1.017925 0.230144 7 7 0 -1.822775 2.742869 -0.383022 8 7 0 -3.484076 3.761738 0.750045 9 7 0 8.660247 0.931233 -1.670430 10 6 0 -1.561192 -0.210092 -0.138943 11 6 0 -0.886810 -1.562551 0.256360 12 6 0 -1.437746 0.801624 1.025187 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805406 -2.514188 -0.940389 15 6 0 0.478308 -1.383654 0.866433 16 6 0 -3.968968 -0.907080 0.462164 17 6 0 -3.519360 -0.243076 -1.770074 18 6 0 2.652041 -0.968852 1.055479 19 6 0 -5.304213 -1.134360 0.171256 20 6 0 -4.851053 -0.457113 -2.113410 21 6 0 -3.121546 2.659960 1.389450 22 6 0 2.404127 -1.316493 2.361226 23 6 0 -5.722502 -0.899728 -1.130321 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665001 3.762549 -0.327539 26 6 0 5.114077 -0.524568 1.273157 27 6 0 4.033036 -0.209981 -0.863106 28 6 0 6.325898 -0.140889 0.723259 29 6 0 5.239913 0.175336 -1.424884 30 6 0 6.396339 0.212344 -0.632992 31 6 0 7.644086 0.608546 -1.204828 32 1 0 -1.527239 -2.012061 1.021186 33 1 0 -0.379692 1.026515 1.181836 34 1 0 -1.858872 0.401615 1.947335 35 1 0 -0.152151 -2.101163 -1.710375 36 1 0 -1.796912 -2.678392 -1.369979 37 1 0 -0.404152 -3.480200 -0.623033 38 1 0 -1.071872 1.244848 -1.315709 39 1 0 -2.815575 0.094689 -2.522316 40 1 0 -5.989141 -1.481725 0.935490 41 1 0 -5.210966 -0.286980 -3.121829 42 1 0 -3.534983 2.283536 2.314787 43 1 0 3.087242 -1.361429 3.197300 44 1 0 -2.679239 4.528697 -1.090712 45 1 0 5.081665 -0.795650 2.323116 46 1 0 3.134204 -0.240150 -1.468362 47 1 0 7.219909 -0.113407 1.336957 48 1 0 5.293164 0.448429 -2.473466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611304 4.273462 6.297539 0.000000 5 N 5.076297 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811446 7 N 5.931089 4.755613 6.548632 2.772549 1.351436 8 N 7.156874 5.001773 6.401167 4.786119 2.189808 9 N 9.352730 12.862137 15.805075 9.564157 11.109741 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672948 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082249 6.380916 2.822570 5.029199 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260288 9.979988 4.401000 5.659782 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661311 21 C 5.959646 3.843439 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140695 5.872960 23 C 7.497744 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641258 11.141070 5.200821 6.618310 25 C 7.073222 5.395745 6.623963 4.017295 2.090244 26 C 4.702502 8.717240 12.437768 6.551678 7.704213 27 C 4.977127 8.086892 11.095167 4.947725 6.751962 28 C 6.077594 9.996604 13.545154 7.479632 8.732961 29 C 6.294650 9.450000 12.317845 6.116712 7.901998 30 C 6.767109 10.331482 13.496069 7.297113 8.826225 31 C 8.191692 11.722943 14.757050 8.523706 10.066328 32 H 2.767192 2.330721 6.076317 3.305023 4.107747 33 H 3.271519 3.895850 7.443262 2.596874 2.072908 34 H 3.416535 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944504 6.934644 2.537648 5.198430 36 H 4.784303 3.889193 5.444193 3.110256 5.176052 37 H 3.821166 4.586118 7.065070 3.851676 5.940613 38 H 5.208541 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841436 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867138 3.474773 6.139175 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699516 44 H 8.006401 6.396643 7.120230 4.610804 3.131536 45 H 4.433270 8.677872 12.667398 7.033606 7.911608 46 H 4.909592 7.482803 10.182115 4.047961 6.144031 47 H 6.775665 10.845173 14.532694 8.509014 9.614189 48 H 7.118505 9.937717 12.445374 6.287136 8.240377 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613483 10.716026 12.702561 0.000000 10 C 3.235609 2.974555 4.501468 10.398360 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587516 2.428937 3.609078 10.452397 1.547258 13 C 4.676026 3.424879 4.416610 11.840970 1.535096 14 C 3.026138 5.383526 7.029942 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702750 12.939260 2.577695 17 C 5.504637 3.703807 4.731890 12.236493 2.548745 18 C 1.377602 5.989169 7.753948 6.865817 4.444513 19 C 6.855588 5.240280 5.255441 14.236033 3.867906 20 C 6.839732 4.733350 5.278892 13.589664 3.844831 21 C 6.057674 2.198939 1.324455 12.294797 3.606645 22 C 2.315159 6.471169 7.940735 7.774675 4.816505 23 C 7.399734 5.388398 5.502326 14.508880 4.333005 24 C 2.454786 6.709733 8.604542 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750786 4.127450 26 C 3.746062 7.844680 9.621555 4.833155 6.830238 27 C 2.830684 6.575738 8.653542 4.833759 5.640904 28 C 4.880603 8.714401 10.557784 3.511179 7.934379 29 C 4.216333 7.586783 9.679906 3.511461 6.932332 30 C 5.073882 8.603481 10.589316 2.591980 7.984037 31 C 6.468448 9.739208 11.730309 1.163398 9.302872 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968110 2.734437 4.159939 9.479715 2.160925 34 H 4.072487 3.303534 3.919849 11.136453 2.194391 35 H 2.799426 5.293156 7.178370 9.319623 2.833892 36 H 4.064512 5.510429 6.986866 11.066700 2.768307 37 H 3.257290 6.387229 7.988551 10.135143 3.502384 38 H 3.792718 1.917767 4.052259 9.743630 1.934182 39 H 5.279522 3.546137 4.960089 11.537764 2.710504 40 H 7.586388 6.078180 5.814090 15.073744 4.730559 41 H 7.581719 5.306683 5.862224 14.000041 4.714273 42 H 6.411224 3.228129 2.153158 12.900943 4.016817 43 H 3.359273 7.332956 8.684360 7.746579 5.836440 44 H 7.099103 2.103221 2.150437 11.910574 4.961050 45 H 4.111163 8.216787 9.829357 5.633541 7.108598 46 H 2.449313 5.886256 8.045997 5.652444 4.880062 47 H 5.847183 9.637778 11.398969 3.494314 8.904794 48 H 4.844582 7.763440 9.920130 3.495027 7.270890 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909942 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798016 5.178840 6.532324 24 C 4.942788 5.582771 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689294 8.338091 6.625606 4.732210 27 C 5.223747 5.875240 7.086121 5.359651 4.123701 28 C 7.366293 7.826471 9.445890 7.697776 5.979906 29 C 6.586620 7.140463 8.356290 6.634317 5.509399 30 C 7.548871 8.029302 9.459580 7.706725 6.310197 31 C 8.923279 9.353604 10.760046 9.011954 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768076 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870781 2.131077 3.653698 4.951644 40 H 5.147964 5.092831 3.427755 5.608566 6.468561 41 H 5.633611 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465563 7.199421 5.796726 3.498567 44 H 6.490817 4.461997 5.036975 7.289450 6.982580 45 H 6.362571 6.836565 8.595458 6.947046 4.864008 46 H 4.570772 5.310914 6.255402 4.579359 3.716538 47 H 8.305817 8.711456 10.422774 8.680768 6.876344 48 H 7.048976 7.594107 8.615194 6.951257 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543665 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809671 1.470285 9.275881 9.177871 25 C 4.912169 4.342335 7.250506 5.585155 5.076782 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140907 7.606733 2.482740 9.439735 8.975042 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462350 8.776053 3.762771 10.744374 10.134183 30 C 10.482942 9.991069 4.273865 11.805226 11.364139 31 C 11.829582 11.210143 5.702428 13.137343 12.573371 32 H 2.737797 3.858625 4.307650 3.969669 4.826106 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551247 3.846316 4.098240 5.569469 4.994499 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636723 4.297044 5.490397 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803135 7.102334 4.405328 5.371418 43 H 7.581393 8.341026 2.220567 8.923286 9.593642 44 H 5.798491 4.892562 7.953096 6.368145 5.533624 45 H 9.240646 9.541341 2.745902 10.611866 10.883762 46 H 7.390993 6.660402 2.670816 8.642617 8.014205 47 H 11.251051 11.180446 4.655795 12.619621 12.559112 48 H 9.810322 8.867554 4.630082 11.036492 10.190917 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822919 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632903 7.946350 0.000000 26 C 8.830642 3.025702 11.106255 1.403773 9.025280 27 C 8.031103 3.778099 9.783541 1.403212 7.805866 28 C 9.876374 4.409679 12.213744 2.425948 9.857854 29 C 9.165579 4.960027 11.018942 2.426825 8.749854 30 C 10.033506 5.219238 12.179916 2.803774 9.736794 31 C 11.262212 6.624175 13.451621 4.232355 10.816407 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198283 3.824957 6.132055 4.663239 3.871271 34 H 2.646829 4.614798 5.108140 6.064811 4.137726 35 H 6.410500 4.871160 5.727890 4.901401 6.527616 36 H 6.153625 5.781470 4.316403 6.398546 6.582248 37 H 7.009699 4.633990 5.933045 5.355800 7.593167 38 H 3.677171 5.671234 5.124639 5.634724 3.139007 39 H 4.687872 7.285994 3.372942 7.434721 4.277022 40 H 5.057937 8.515103 2.162728 9.989811 6.336210 41 H 5.779426 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175633 8.212566 3.150593 43 H 7.615047 1.080595 9.826142 2.948869 8.471596 44 H 3.136721 8.480728 6.223409 8.507926 1.081489 45 H 8.950176 2.727992 11.343152 2.165823 9.370912 46 H 7.464056 4.044413 8.887663 2.147325 7.138197 47 H 10.707008 5.068362 13.198930 3.408811 10.747327 48 H 9.519471 5.902180 11.178840 3.409979 8.883738 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709265 5.018255 6.821881 6.252956 7.061946 34 H 7.066424 6.556463 8.293560 7.862303 8.651152 35 H 6.254620 4.670142 7.192382 5.859890 7.028214 36 H 7.706290 6.351242 8.763596 7.593661 8.719454 37 H 6.540807 5.517301 7.632632 6.772103 7.738324 38 H 6.935347 5.327426 7.797734 6.402688 7.570096 39 H 8.812972 7.053317 9.703390 8.130298 9.404401 40 H 11.149513 10.261399 12.389636 11.593484 12.598815 41 H 11.224031 9.516267 12.161631 10.597841 11.881632 42 H 9.152961 8.578551 10.278510 9.768749 10.564583 43 H 2.917314 4.325188 4.254350 5.325433 5.300757 44 H 9.584318 8.219581 10.304757 9.043030 10.060146 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381640 3.252017 0.000000 34 H 10.014248 2.606446 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716631 4.527124 1.776036 37 H 9.046020 2.473906 4.854753 4.877652 1.774137 38 H 8.739857 4.034339 2.600868 3.460905 3.492483 39 H 10.554825 4.319098 4.530184 4.581185 3.546102 40 H 13.957617 4.494127 6.149624 4.650798 6.438537 41 H 13.028017 5.806059 6.602122 6.116136 5.556534 42 H 11.839124 4.914936 3.580439 2.546762 6.846245 43 H 6.635086 5.143173 4.667333 5.397664 5.926732 44 H 11.043172 6.969128 4.766306 5.189946 7.122162 45 H 4.580847 6.844874 5.869346 7.053064 6.735447 46 H 4.596605 5.573739 4.579897 6.083556 3.784450 47 H 2.676157 8.956405 7.686183 9.113839 8.220990 48 H 2.676175 8.048882 6.773235 8.408168 6.060873 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822005 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931733 6.133107 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357813 4.701334 43 H 6.815379 5.592314 6.667695 8.347307 9.354731 44 H 7.266267 8.338896 3.663048 4.661384 7.154448 45 H 8.031096 6.780914 7.434427 9.307917 11.178505 46 H 5.501873 4.871598 4.463138 6.051678 9.516062 47 H 9.757547 8.561727 8.811080 10.753986 13.285800 48 H 7.827124 7.163633 6.518310 8.116598 11.943068 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807394 4.167790 9.291552 0.000000 45 H 11.655232 9.150305 2.249895 10.011719 0.000000 46 H 8.507526 8.072129 4.798737 7.528655 4.298429 47 H 13.207481 11.062060 4.700784 11.199814 2.451540 48 H 10.549784 10.209366 6.348170 9.061998 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362186825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 825. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 825. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000003162 -0.000002069 2 9 0.000000317 -0.000002335 -0.000000695 3 9 -0.000000119 0.000001412 -0.000000189 4 8 -0.000000244 0.000001475 0.000000630 5 7 0.000000116 -0.000001125 0.000002978 6 7 0.000000018 -0.000000248 -0.000001205 7 7 -0.000000231 0.000000446 0.000003615 8 7 0.000000042 -0.000001163 0.000005227 9 7 -0.000000262 0.000002470 -0.000000057 10 6 0.000000044 0.000000024 0.000000065 11 6 0.000000118 -0.000000361 -0.000001662 12 6 0.000000157 -0.000001436 0.000001351 13 6 0.000000008 0.000000447 0.000000013 14 6 -0.000000019 0.000001114 -0.000002842 15 6 0.000000294 -0.000001049 -0.000001801 16 6 0.000000068 -0.000000796 -0.000000403 17 6 -0.000000315 0.000001974 0.000000271 18 6 0.000000193 -0.000001166 -0.000001626 19 6 0.000000029 -0.000000485 -0.000000540 20 6 -0.000000299 0.000002331 0.000000325 21 6 -0.000000095 -0.000001700 0.000003877 22 6 0.000000462 -0.000002823 -0.000001877 23 6 -0.000000131 0.000001102 -0.000000152 24 6 0.000000080 -0.000000456 -0.000001150 25 6 -0.000000264 0.000000213 0.000005224 26 6 0.000000199 -0.000001345 -0.000001322 27 6 -0.000000093 0.000001240 -0.000000763 28 6 0.000000123 -0.000000591 -0.000001108 29 6 -0.000000158 0.000001979 -0.000000375 30 6 -0.000000021 0.000001105 -0.000000642 31 6 -0.000000398 0.000001757 -0.000000172 32 1 0.000000236 -0.000001357 -0.000002133 33 1 0.000000121 -0.000001470 0.000001431 34 1 0.000000251 -0.000002509 0.000000911 35 1 -0.000000156 0.000002074 -0.000002449 36 1 -0.000000086 0.000001569 -0.000002916 37 1 0.000000077 0.000000723 -0.000004114 38 1 -0.000000250 0.000001555 0.000001791 39 1 -0.000000369 0.000002936 0.000000655 40 1 0.000000218 -0.000001460 -0.000000804 41 1 -0.000000446 0.000003564 0.000000550 42 1 0.000000245 -0.000003075 0.000003478 43 1 0.000000556 -0.000003819 -0.000001980 44 1 -0.000000381 0.000001173 0.000006096 45 1 0.000000407 -0.000002647 -0.000001600 46 1 -0.000000216 0.000001940 -0.000000632 47 1 0.000000188 -0.000001333 -0.000001096 48 1 -0.000000409 0.000003286 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001649 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 0.000000033 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 108 DE= 4.09D-12 DEPred=-2.96D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00037 0.00219 0.00280 0.00347 0.00484 Eigenvalues --- 0.00568 0.00994 0.01255 0.01455 0.01512 Eigenvalues --- 0.01799 0.01852 0.01921 0.02054 0.02066 Eigenvalues --- 0.02127 0.02132 0.02159 0.02165 0.02178 Eigenvalues --- 0.02187 0.02195 0.02205 0.02217 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02455 Eigenvalues --- 0.02507 0.02795 0.02959 0.03866 0.04203 Eigenvalues --- 0.04801 0.04962 0.05293 0.05539 0.05603 Eigenvalues --- 0.05686 0.05927 0.06199 0.06493 0.06898 Eigenvalues --- 0.07695 0.08138 0.08897 0.09299 0.12366 Eigenvalues --- 0.13578 0.14220 0.15131 0.15957 0.16000 Eigenvalues --- 0.16008 0.16010 0.16022 0.16039 0.16047 Eigenvalues --- 0.16111 0.16129 0.16350 0.16604 0.17535 Eigenvalues --- 0.18195 0.18548 0.20084 0.20859 0.22105 Eigenvalues --- 0.22532 0.22818 0.23134 0.23736 0.23986 Eigenvalues --- 0.24279 0.24401 0.24809 0.24975 0.25021 Eigenvalues --- 0.25319 0.25813 0.25839 0.26430 0.27021 Eigenvalues --- 0.28358 0.29428 0.30180 0.30765 0.31859 Eigenvalues --- 0.32315 0.33171 0.33794 0.34328 0.34457 Eigenvalues --- 0.34527 0.34561 0.34781 0.34902 0.35202 Eigenvalues --- 0.35410 0.35459 0.35482 0.35515 0.35552 Eigenvalues --- 0.35611 0.35700 0.35926 0.36090 0.36178 Eigenvalues --- 0.38629 0.41228 0.41474 0.42003 0.42517 Eigenvalues --- 0.42974 0.43627 0.43827 0.45705 0.45919 Eigenvalues --- 0.46902 0.47087 0.47252 0.47566 0.47873 Eigenvalues --- 0.48001 0.48631 0.49995 0.51883 0.52369 Eigenvalues --- 0.53512 0.55497 0.56192 0.58190 0.61087 Eigenvalues --- 0.61717 0.65200 1.26638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.63016170D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24383 0.75617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 -0.00000 1.89056 A36 1.98166 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 0.000010 0.000004 NO Predicted change in Energy=-4.020354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715050 2.562901 2 9 0 -3.569144 -1.141892 1.732314 3 9 0 -7.010471 -1.112022 -1.437620 4 8 0 -0.873478 0.289528 -1.258824 5 7 0 -2.130157 2.040753 0.730041 6 7 0 1.550131 -1.017928 0.230144 7 7 0 -1.822770 2.742864 -0.383032 8 7 0 -3.484062 3.761742 0.750038 9 7 0 8.660240 0.931255 -1.670423 10 6 0 -1.561191 -0.210096 -0.138946 11 6 0 -0.886811 -1.562555 0.256359 12 6 0 -1.437740 0.801622 1.025182 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805409 -2.514194 -0.940388 15 6 0 0.478306 -1.383660 0.866432 16 6 0 -3.968968 -0.907076 0.462167 17 6 0 -3.519362 -0.243081 -1.770074 18 6 0 2.652040 -0.968858 1.055479 19 6 0 -5.304214 -1.134353 0.171262 20 6 0 -4.851056 -0.457116 -2.113406 21 6 0 -3.121534 2.659965 1.389445 22 6 0 2.404126 -1.316505 2.361225 23 6 0 -5.722505 -0.899725 -1.130315 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664992 3.762548 -0.327549 26 6 0 5.114077 -0.524577 1.273157 27 6 0 4.033031 -0.209969 -0.863101 28 6 0 6.325896 -0.140892 0.723260 29 6 0 5.239907 0.175354 -1.424878 30 6 0 6.396335 0.212354 -0.632987 31 6 0 7.644080 0.608563 -1.204822 32 1 0 -1.527241 -2.012064 1.021186 33 1 0 -0.379686 1.026511 1.181828 34 1 0 -1.858866 0.401617 1.947331 35 1 0 -0.152153 -2.101171 -1.710375 36 1 0 -1.796915 -2.678397 -1.369979 37 1 0 -0.404157 -3.480207 -0.623031 38 1 0 -1.071871 1.244840 -1.315717 39 1 0 -2.815577 0.094680 -2.522317 40 1 0 -5.989142 -1.481714 0.935499 41 1 0 -5.210970 -0.286985 -3.121825 42 1 0 -3.534968 2.283545 2.314785 43 1 0 3.087241 -1.361443 3.197299 44 1 0 -2.679230 4.528693 -1.090725 45 1 0 5.081667 -0.795669 2.323113 46 1 0 3.134197 -0.240132 -1.468356 47 1 0 7.219908 -0.113416 1.336957 48 1 0 5.293155 0.448457 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076303 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130551 4.811439 7 N 5.931097 4.755612 6.548630 2.772548 1.351436 8 N 7.156880 5.001773 6.401171 4.786120 2.189809 9 N 9.352730 12.862130 15.805074 9.564152 11.109720 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841108 12 C 3.672954 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082252 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260285 9.979988 4.401001 5.659777 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959651 3.843440 6.110975 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140699 5.872961 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641253 11.141070 5.200820 6.618300 25 C 7.073229 5.395744 6.623963 4.017295 2.090244 26 C 4.702502 8.717237 12.437768 6.551679 7.704208 27 C 4.977127 8.086886 11.095166 4.947719 6.751943 28 C 6.077594 9.996599 13.545153 7.479632 8.732952 29 C 6.294650 9.449993 12.317843 6.116705 7.901977 30 C 6.767109 10.331476 13.496068 7.297109 8.826208 31 C 8.191692 11.722937 14.757048 8.523702 10.066309 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271527 3.895850 7.443262 2.596874 2.072908 34 H 3.416539 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944507 6.934647 2.537647 5.198429 36 H 4.784301 3.889198 5.444196 3.110253 5.176052 37 H 3.821161 4.586122 7.065072 3.851674 5.940613 38 H 5.208547 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867142 3.474775 6.139181 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186278 6.699518 44 H 8.006409 6.396642 7.120229 4.610804 3.131536 45 H 4.433271 8.677871 12.667399 7.033610 7.911610 46 H 4.909591 7.482796 10.182114 4.047951 6.144007 47 H 6.775666 10.845170 14.532694 8.509015 9.614183 48 H 7.118505 9.937709 12.445372 6.287126 8.240351 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716006 12.702534 0.000000 10 C 3.235606 2.974555 4.501469 10.398354 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587509 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424878 4.416612 11.840966 1.535096 14 C 3.026141 5.383524 7.029943 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702751 12.939255 2.577695 17 C 5.504637 3.703806 4.731894 12.236491 2.548745 18 C 1.377602 5.989166 7.753942 6.865817 4.444512 19 C 6.855587 5.240278 5.255443 14.236029 3.867906 20 C 6.839733 4.733348 5.278896 13.589663 3.844831 21 C 6.057667 2.198939 1.324455 12.294772 3.606646 22 C 2.315159 6.471172 7.940735 7.774675 4.816507 23 C 7.399733 5.388397 5.502329 14.508878 4.333005 24 C 2.454786 6.709725 8.604531 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750762 4.127450 26 C 3.746061 7.844678 9.621548 4.833155 6.830237 27 C 2.830684 6.575720 8.653519 4.833759 5.640897 28 C 4.880602 8.714395 10.557772 3.511179 7.934376 29 C 4.216333 7.586761 9.679880 3.511461 6.932325 30 C 5.073882 8.603466 10.589294 2.591980 7.984032 31 C 6.468447 9.739190 11.730284 1.163398 9.302866 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479698 2.160925 34 H 4.072481 3.303534 3.919849 11.136438 2.194391 35 H 2.799429 5.293153 7.178370 9.319629 2.833892 36 H 4.064514 5.510427 6.986868 11.066705 2.768306 37 H 3.257295 6.387227 7.988552 10.135152 3.502384 38 H 3.792717 1.917766 4.052259 9.743620 1.934182 39 H 5.279522 3.546137 4.960093 11.537762 2.710504 40 H 7.586387 6.078178 5.814091 15.073740 4.730559 41 H 7.581720 5.306682 5.862229 14.000041 4.714273 42 H 6.411216 3.228129 2.153158 12.900917 4.016819 43 H 3.359273 7.332961 8.684362 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910549 4.961050 45 H 4.111163 8.216793 9.829358 5.633541 7.108600 46 H 2.449313 5.886231 8.045970 5.652444 4.880052 47 H 5.847182 9.637775 11.398960 3.494314 8.904793 48 H 4.844582 7.763412 9.920097 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634219 6.128987 5.439053 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582763 7.054378 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689290 8.338091 6.625607 4.732210 27 C 5.223746 5.875225 7.086117 5.359657 4.123700 28 C 7.366292 7.826464 9.445888 7.697778 5.979906 29 C 6.586620 7.140446 8.356285 6.634323 5.509398 30 C 7.548871 8.029290 9.459576 7.706729 6.310197 31 C 8.923279 9.353590 10.760042 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951645 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947996 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836566 8.595460 6.947045 4.864009 46 H 4.570772 5.310894 6.255396 4.579367 3.716537 47 H 8.305817 8.711450 10.422773 8.680769 6.876344 48 H 7.048975 7.594087 8.615187 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309118 6.827447 4.543668 4.997740 22 C 6.662611 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809670 1.470285 9.275879 9.177871 25 C 4.912168 4.342337 7.250503 5.585154 5.076783 26 C 9.127197 9.158426 2.511253 10.494131 10.525077 27 C 8.140902 7.606730 2.482740 9.439732 8.975041 28 C 10.326637 10.156587 3.780623 11.685509 11.535637 29 C 9.462345 8.776050 3.762771 10.744370 10.134181 30 C 10.482938 9.991068 4.273865 11.805223 11.364138 31 C 11.829578 11.210140 5.702428 13.137339 12.573370 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169419 5.116660 35 H 4.551250 3.846317 4.098241 5.569473 4.994501 36 H 3.348455 3.009596 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803140 7.102326 4.405333 5.371424 43 H 7.581391 8.341027 2.220567 8.923284 9.593642 44 H 5.798490 4.892562 7.953093 6.368143 5.533624 45 H 9.240646 9.541343 2.745902 10.611866 10.883764 46 H 7.390988 6.660398 2.670816 8.642613 8.014203 47 H 11.251049 11.180446 4.655795 12.619619 12.559113 48 H 9.810316 8.867550 4.630082 11.036488 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822907 2.538639 9.811933 0.000000 25 C 2.090977 7.663044 5.632903 7.946340 0.000000 26 C 8.830635 3.025702 11.106255 1.403773 9.025276 27 C 8.031082 3.778099 9.783539 1.403212 7.805845 28 C 9.876362 4.409679 12.213743 2.425948 9.857845 29 C 9.165555 4.960028 11.018939 2.426825 8.749829 30 C 10.033486 5.219238 12.179915 2.803774 9.736776 31 C 11.262189 6.624175 13.451619 4.232355 10.816385 32 H 4.950276 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824959 6.132055 4.663228 3.871271 34 H 2.646829 4.614797 5.108141 6.064802 4.137726 35 H 6.410500 4.871159 5.727893 4.901404 6.527615 36 H 6.153628 5.781469 4.316406 6.398549 6.582248 37 H 7.009701 4.633988 5.933047 5.355805 7.593166 38 H 3.677172 5.671238 5.124639 5.634722 3.139006 39 H 4.687875 7.285996 3.372942 7.434721 4.277024 40 H 5.057939 8.515101 2.162728 9.989808 6.336209 41 H 5.779430 9.439992 2.145514 9.850580 5.539738 42 H 1.081145 6.945168 5.175639 8.212553 3.150593 43 H 7.615047 1.080595 9.826141 2.948869 8.471601 44 H 3.136721 8.480731 6.223408 8.507917 1.081489 45 H 8.950176 2.727993 11.343153 2.165823 9.370916 46 H 7.464031 4.044412 8.887660 2.147325 7.138170 47 H 10.706998 5.068363 13.198930 3.408810 10.747321 48 H 9.519441 5.902180 11.178837 3.409979 8.883705 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709259 5.018235 6.821872 6.252936 7.061930 34 H 7.066418 6.556448 8.293551 7.862287 8.651138 35 H 6.254621 4.670148 7.192384 5.859897 7.028219 36 H 7.706291 6.351247 8.763598 7.593667 8.719458 37 H 6.540808 5.517311 7.632636 6.772115 7.738332 38 H 6.935348 5.327415 7.797733 6.402676 7.570089 39 H 8.812974 7.053315 9.703391 8.130296 9.404400 40 H 11.149511 10.261396 12.389633 11.593481 12.598811 41 H 11.224033 9.516267 12.161632 10.597840 11.881632 42 H 9.152951 8.578530 10.278496 9.768724 10.564562 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584315 8.219560 10.304749 9.043005 10.060128 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381623 3.252019 0.000000 34 H 10.014233 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266029 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046028 2.473906 4.854752 4.877653 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319096 4.530184 4.581186 3.546102 40 H 13.957613 4.494126 6.149624 4.650798 6.438541 41 H 13.028017 5.806057 6.602122 6.116136 5.556536 42 H 11.839101 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667336 5.397664 5.926731 44 H 11.043150 6.969128 4.766307 5.189946 7.122161 45 H 4.580847 6.844874 5.869348 7.053063 6.735446 46 H 4.596605 5.573739 4.579873 6.083538 3.784460 47 H 2.676157 8.956405 7.686177 9.113833 8.220991 48 H 2.676175 8.048882 6.773211 8.408149 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822004 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133111 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701338 43 H 6.815378 5.592311 6.667701 8.347309 9.354728 44 H 7.266265 8.338895 3.663047 4.661386 7.154446 45 H 8.031095 6.780912 7.434432 9.307920 11.178503 46 H 5.501881 4.871612 4.463121 6.051674 9.516058 47 H 9.757548 8.561729 8.811080 10.753988 13.285797 48 H 7.827132 7.163647 6.518293 8.116593 11.943064 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610415 0.000000 44 H 5.807394 4.167790 9.291558 0.000000 45 H 11.655235 9.150302 2.249897 10.011725 0.000000 46 H 8.507525 8.072104 4.798737 7.528627 4.298429 47 H 13.207483 11.062049 4.700785 11.199810 2.451540 48 H 10.549783 10.209337 6.348170 9.061964 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364347297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1621 1005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2727 1902. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003135 -0.000002124 2 9 0.000000310 -0.000002327 -0.000000758 3 9 -0.000000159 0.000001403 -0.000000202 4 8 -0.000000211 0.000001477 0.000000611 5 7 -0.000000011 -0.000001062 0.000003012 6 7 0.000000073 -0.000000238 -0.000001375 7 7 -0.000000145 0.000000346 0.000003741 8 7 -0.000000054 -0.000001157 0.000005286 9 7 -0.000000290 0.000002447 -0.000000042 10 6 -0.000000018 0.000000069 0.000000086 11 6 0.000000100 -0.000000381 -0.000001669 12 6 0.000000125 -0.000001352 0.000001328 13 6 -0.000000065 0.000000412 0.000000001 14 6 -0.000000022 0.000001086 -0.000002860 15 6 0.000000183 -0.000001075 -0.000001653 16 6 0.000000105 -0.000000785 -0.000000428 17 6 -0.000000245 0.000001981 0.000000361 18 6 0.000000192 -0.000001205 -0.000001469 19 6 0.000000111 -0.000000493 -0.000000465 20 6 -0.000000292 0.000002344 0.000000282 21 6 0.000000066 -0.000001842 0.000003818 22 6 0.000000421 -0.000002815 -0.000001837 23 6 -0.000000150 0.000001091 -0.000000150 24 6 0.000000109 -0.000000436 -0.000001169 25 6 -0.000000279 0.000000278 0.000005166 26 6 0.000000239 -0.000001342 -0.000001276 27 6 -0.000000117 0.000001243 -0.000000788 28 6 0.000000113 -0.000000613 -0.000001009 29 6 -0.000000211 0.000001978 -0.000000438 30 6 -0.000000089 0.000001070 -0.000000608 31 6 -0.000000241 0.000001820 -0.000000254 32 1 0.000000253 -0.000001346 -0.000002139 33 1 0.000000120 -0.000001491 0.000001437 34 1 0.000000271 -0.000002505 0.000000882 35 1 -0.000000153 0.000002076 -0.000002451 36 1 -0.000000072 0.000001576 -0.000002909 37 1 0.000000072 0.000000724 -0.000004108 38 1 -0.000000251 0.000001551 0.000001795 39 1 -0.000000383 0.000002944 0.000000659 40 1 0.000000205 -0.000001468 -0.000000814 41 1 -0.000000461 0.000003568 0.000000537 42 1 0.000000243 -0.000003048 0.000003434 43 1 0.000000541 -0.000003808 -0.000002026 44 1 -0.000000376 0.000001191 0.000006081 45 1 0.000000385 -0.000002635 -0.000001622 46 1 -0.000000214 0.000001934 -0.000000643 47 1 0.000000200 -0.000001323 -0.000001101 48 1 -0.000000400 0.000003273 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 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 16 17 18 19 20 21 22 23 24 25 26 27 28 109 DE= 1.14D-11 DEPred=-4.02D-12 R=-2.83D+00 Trust test=-2.83D+00 RLast= 2.13D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00240 0.00290 0.00328 0.00486 Eigenvalues --- 0.00566 0.00989 0.01233 0.01452 0.01515 Eigenvalues --- 0.01798 0.01855 0.01923 0.02056 0.02066 Eigenvalues --- 0.02127 0.02132 0.02161 0.02165 0.02178 Eigenvalues --- 0.02188 0.02194 0.02205 0.02216 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02508 0.02796 0.02963 0.03862 0.04276 Eigenvalues --- 0.04804 0.04962 0.05301 0.05541 0.05600 Eigenvalues --- 0.05687 0.05917 0.06189 0.06507 0.06964 Eigenvalues --- 0.07687 0.08081 0.08898 0.09291 0.12375 Eigenvalues --- 0.13459 0.14257 0.15226 0.15948 0.16000 Eigenvalues --- 0.16005 0.16010 0.16018 0.16038 0.16049 Eigenvalues --- 0.16100 0.16127 0.16353 0.16624 0.17519 Eigenvalues --- 0.18268 0.18539 0.20149 0.20474 0.22079 Eigenvalues --- 0.22512 0.22853 0.23101 0.23724 0.23964 Eigenvalues --- 0.24275 0.24391 0.24823 0.24969 0.25020 Eigenvalues --- 0.25315 0.25803 0.25841 0.26361 0.26972 Eigenvalues --- 0.28359 0.29433 0.30221 0.31152 0.31816 Eigenvalues --- 0.32583 0.33034 0.33783 0.34342 0.34456 Eigenvalues --- 0.34533 0.34562 0.34771 0.34878 0.35211 Eigenvalues --- 0.35410 0.35456 0.35484 0.35516 0.35548 Eigenvalues --- 0.35607 0.35705 0.35926 0.36113 0.36177 Eigenvalues --- 0.38666 0.41154 0.41544 0.41973 0.42486 Eigenvalues --- 0.43011 0.43609 0.43752 0.45743 0.46144 Eigenvalues --- 0.46880 0.47055 0.47292 0.47582 0.47893 Eigenvalues --- 0.48071 0.48658 0.50057 0.51929 0.52439 Eigenvalues --- 0.53481 0.55495 0.56148 0.57945 0.61021 Eigenvalues --- 0.61762 0.65163 1.26644 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.71902298D-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: 0.85827 0.14173 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 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.376201D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715041 2.562903 2 9 0 -3.569145 -1.141895 1.732312 3 9 0 -7.010468 -1.112027 -1.437626 4 8 0 -0.873478 0.289533 -1.258820 5 7 0 -2.130163 2.040754 0.730045 6 7 0 1.550132 -1.017926 0.230145 7 7 0 -1.822773 2.742867 -0.383026 8 7 0 -3.484072 3.761739 0.750041 9 7 0 8.660244 0.931241 -1.670429 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256360 12 6 0 -1.437744 0.801624 1.025186 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514190 -0.940387 15 6 0 0.478307 -1.383656 0.866434 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519361 -0.243079 -1.770074 18 6 0 2.652041 -0.968854 1.055480 19 6 0 -5.304213 -1.134357 0.171258 20 6 0 -4.851054 -0.457115 -2.113409 21 6 0 -3.121542 2.659962 1.389446 22 6 0 2.404127 -1.316497 2.361227 23 6 0 -5.722502 -0.899728 -1.130320 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664998 3.762548 -0.327544 26 6 0 5.114078 -0.524577 1.273156 27 6 0 4.033033 -0.209972 -0.863102 28 6 0 6.325898 -0.140895 0.723257 29 6 0 5.239909 0.175348 -1.424881 30 6 0 6.396338 0.212348 -0.632990 31 6 0 7.644083 0.608552 -1.204827 32 1 0 -1.527240 -2.012061 1.021187 33 1 0 -0.379690 1.026514 1.181834 34 1 0 -1.858870 0.401617 1.947334 35 1 0 -0.152152 -2.101166 -1.710374 36 1 0 -1.796913 -2.678395 -1.369977 37 1 0 -0.404153 -3.480202 -0.623031 38 1 0 -1.071871 1.244845 -1.315712 39 1 0 -2.815575 0.094685 -2.522316 40 1 0 -5.989142 -1.481721 0.935493 41 1 0 -5.210967 -0.286984 -3.121828 42 1 0 -3.534978 2.283540 2.314785 43 1 0 3.087242 -1.361433 3.197301 44 1 0 -2.679236 4.528695 -1.090719 45 1 0 5.081668 -0.795666 2.323113 46 1 0 3.134199 -0.240135 -1.468357 47 1 0 7.219911 -0.113419 1.336955 48 1 0 5.293158 0.448448 -2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931093 4.755613 6.548631 2.772548 1.351436 8 N 7.156877 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862134 15.805074 9.564155 11.109733 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618307 25 C 7.073225 5.395745 6.623963 4.017294 2.090244 26 C 4.702502 8.717241 12.437768 6.551679 7.704214 27 C 4.977127 8.086889 11.095166 4.947721 6.751953 28 C 6.077594 9.996603 13.545154 7.479633 8.732961 29 C 6.294650 9.449997 12.317843 6.116708 7.901988 30 C 6.767109 10.331480 13.496068 7.297111 8.826219 31 C 8.191692 11.722941 14.757048 8.523704 10.066321 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271523 3.895850 7.443262 2.596874 2.072908 34 H 3.416537 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944505 6.934644 2.537647 5.198429 36 H 4.784302 3.889195 5.444193 3.110255 5.176052 37 H 3.821164 4.586120 7.065070 3.851675 5.940613 38 H 5.208544 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867140 3.474773 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006405 6.396643 7.120230 4.610804 3.131536 45 H 4.433271 8.677874 12.667400 7.033609 7.911615 46 H 4.909592 7.482799 10.182113 4.047954 6.144016 47 H 6.775665 10.845174 14.532694 8.509016 9.614191 48 H 7.118505 9.937713 12.445371 6.287130 8.240363 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716018 12.702551 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452392 1.547258 13 C 4.676026 3.424879 4.416610 11.840968 1.535096 14 C 3.026139 5.383525 7.029942 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702750 12.939258 2.577695 17 C 5.504636 3.703807 4.731891 12.236491 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240280 5.255442 14.236031 3.867906 20 C 6.839732 4.733349 5.278894 13.589663 3.844831 21 C 6.057672 2.198939 1.324455 12.294788 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388398 5.502327 14.508879 4.333005 24 C 2.454786 6.709730 8.604539 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750776 4.127450 26 C 3.746061 7.844682 9.621556 4.833155 6.830238 27 C 2.830684 6.575728 8.653530 4.833759 5.640900 28 C 4.880603 8.714402 10.557783 3.511179 7.934379 29 C 4.216333 7.586772 9.679893 3.511461 6.932329 30 C 5.073882 8.603476 10.589308 2.591980 7.984035 31 C 6.468447 9.739201 11.730300 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968107 2.734437 4.159938 9.479709 2.160925 34 H 4.072485 3.303534 3.919849 11.136448 2.194391 35 H 2.799427 5.293154 7.178369 9.319625 2.833892 36 H 4.064513 5.510428 6.986867 11.066701 2.768307 37 H 3.257292 6.387228 7.988551 10.135145 3.502384 38 H 3.792717 1.917766 4.052259 9.743626 1.934183 39 H 5.279521 3.546137 4.960090 11.537762 2.710504 40 H 7.586388 6.078179 5.814090 15.073742 4.730559 41 H 7.581719 5.306683 5.862226 14.000040 4.714273 42 H 6.411221 3.228129 2.153158 12.900934 4.016818 43 H 3.359273 7.332958 8.684362 7.746579 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961049 45 H 4.111163 8.216795 9.829364 5.633541 7.108601 46 H 2.449313 5.886240 8.045980 5.652444 4.880055 47 H 5.847183 9.637781 11.398972 3.494314 8.904795 48 H 4.844582 7.763424 9.920112 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582769 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689295 8.338092 6.625605 4.732210 27 C 5.223746 5.875232 7.086119 5.359654 4.123700 28 C 7.366292 7.826471 9.445890 7.697776 5.979906 29 C 6.586620 7.140455 8.356287 6.634320 5.509398 30 C 7.548871 8.029298 9.459578 7.706726 6.310197 31 C 8.923279 9.353599 10.760044 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362571 6.836570 8.595461 6.947043 4.864008 46 H 4.570772 5.310902 6.255397 4.579364 3.716538 47 H 8.305817 8.711457 10.422774 8.680767 6.876344 48 H 7.048975 7.594096 8.615189 6.951261 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827452 4.543666 4.997737 22 C 6.662613 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912168 4.342336 7.250505 5.585154 5.076782 26 C 9.127199 9.158426 2.511253 10.494133 10.525076 27 C 8.140904 7.606730 2.482740 9.439733 8.975040 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462348 8.776050 3.762771 10.744371 10.134181 30 C 10.482941 9.991068 4.273865 11.805224 11.364138 31 C 11.829581 11.210141 5.702428 13.137341 12.573369 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009595 5.347763 4.130449 3.848967 37 H 4.528413 4.636722 4.297045 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102332 4.405329 5.371420 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798491 4.892562 7.953095 6.368144 5.533624 45 H 9.240648 9.541343 2.745902 10.611868 10.883763 46 H 7.390989 6.660398 2.670816 8.642614 8.014202 47 H 11.251052 11.180446 4.655795 12.619622 12.559113 48 H 9.810318 8.867550 4.630082 11.036489 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822915 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632903 7.946346 0.000000 26 C 8.830643 3.025702 11.106256 1.403773 9.025282 27 C 8.031092 3.778099 9.783539 1.403212 7.805854 28 C 9.876373 4.409679 12.213744 2.425948 9.857853 29 C 9.165567 4.960028 11.018940 2.426825 8.749841 30 C 10.033499 5.219238 12.179915 2.803774 9.736787 31 C 11.262204 6.624175 13.451620 4.232355 10.816398 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824958 6.132056 4.663236 3.871271 34 H 2.646829 4.614799 5.108141 6.064808 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153626 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355801 7.593166 38 H 3.677172 5.671236 5.124639 5.634723 3.139006 39 H 4.687873 7.285994 3.372942 7.434720 4.277023 40 H 5.057938 8.515103 2.162728 9.989810 6.336210 41 H 5.779427 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945171 5.175635 8.212563 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471599 44 H 3.136721 8.480730 6.223408 8.507923 1.081489 45 H 8.950182 2.727993 11.343154 2.165823 9.370920 46 H 7.464041 4.044413 8.887660 2.147325 7.138180 47 H 10.707009 5.068363 13.198931 3.408810 10.747330 48 H 9.519455 5.902180 11.178836 3.409979 8.883719 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709266 5.018245 6.821880 6.252947 7.061941 34 H 7.066425 6.556456 8.293559 7.862296 8.651147 35 H 6.254620 4.670145 7.192382 5.859893 7.028215 36 H 7.706289 6.351245 8.763595 7.593664 8.719455 37 H 6.540805 5.517306 7.632631 6.772109 7.738327 38 H 6.935349 5.327419 7.797735 6.402681 7.570093 39 H 8.812973 7.053314 9.703390 8.130295 9.404399 40 H 11.149513 10.261397 12.389635 11.593482 12.598814 41 H 11.224032 9.516265 12.161631 10.597839 11.881631 42 H 9.152961 8.578541 10.278509 9.768738 10.564576 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584321 8.219569 10.304757 9.043017 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381633 3.252018 0.000000 34 H 10.014243 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046022 2.473907 4.854753 4.877652 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581186 3.546101 40 H 13.957616 4.494127 6.149624 4.650798 6.438538 41 H 13.028016 5.806058 6.602122 6.116136 5.556534 42 H 11.839116 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667335 5.397665 5.926732 44 H 11.043163 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844874 5.869352 7.053068 6.735445 46 H 4.596605 5.573739 4.579883 6.083546 3.784457 47 H 2.676157 8.956405 7.686185 9.113840 8.220989 48 H 2.676175 8.048882 6.773223 8.408158 6.060877 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357815 4.701335 43 H 6.815379 5.592312 6.667698 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661385 7.154447 45 H 8.031094 6.780910 7.434432 9.307919 11.178506 46 H 5.501878 4.871607 4.463126 6.051673 9.516059 47 H 9.757545 8.561724 8.811082 10.753987 13.285800 48 H 7.827128 7.163640 6.518300 8.116593 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610418 0.000000 44 H 5.807394 4.167790 9.291555 0.000000 45 H 11.655234 9.150310 2.249896 10.011728 0.000000 46 H 8.507523 8.072114 4.798737 7.528637 4.298429 47 H 13.207482 11.062061 4.700785 11.199818 2.451540 48 H 10.549781 10.209351 6.348170 9.061978 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362955652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3548. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3574 3021. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3548. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2435 765. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003115 -0.000002172 2 9 0.000000303 -0.000002320 -0.000000782 3 9 -0.000000212 0.000001404 -0.000000217 4 8 -0.000000206 0.000001497 0.000000602 5 7 -0.000000115 -0.000000968 0.000003039 6 7 0.000000045 -0.000000207 -0.000001502 7 7 -0.000000174 0.000000230 0.000003843 8 7 -0.000000108 -0.000001117 0.000005351 9 7 -0.000000295 0.000002457 -0.000000035 10 6 -0.000000076 0.000000059 0.000000125 11 6 0.000000085 -0.000000353 -0.000001705 12 6 0.000000090 -0.000001299 0.000001309 13 6 -0.000000124 0.000000384 0.000000002 14 6 -0.000000026 0.000001089 -0.000002858 15 6 0.000000105 -0.000001121 -0.000001559 16 6 0.000000172 -0.000000752 -0.000000487 17 6 -0.000000166 0.000001975 0.000000459 18 6 0.000000257 -0.000001228 -0.000001274 19 6 0.000000122 -0.000000489 -0.000000442 20 6 -0.000000282 0.000002356 0.000000228 21 6 0.000000249 -0.000002008 0.000003779 22 6 0.000000348 -0.000002846 -0.000001837 23 6 -0.000000137 0.000001076 -0.000000089 24 6 0.000000106 -0.000000437 -0.000001187 25 6 -0.000000249 0.000000346 0.000005054 26 6 0.000000306 -0.000001340 -0.000001261 27 6 -0.000000093 0.000001265 -0.000000853 28 6 0.000000112 -0.000000584 -0.000001111 29 6 -0.000000121 0.000001992 -0.000000398 30 6 -0.000000066 0.000001080 -0.000000593 31 6 -0.000000336 0.000001782 -0.000000222 32 1 0.000000272 -0.000001355 -0.000002140 33 1 0.000000118 -0.000001505 0.000001438 34 1 0.000000294 -0.000002499 0.000000856 35 1 -0.000000155 0.000002070 -0.000002450 36 1 -0.000000066 0.000001575 -0.000002908 37 1 0.000000077 0.000000717 -0.000004108 38 1 -0.000000248 0.000001531 0.000001799 39 1 -0.000000398 0.000002937 0.000000641 40 1 0.000000202 -0.000001463 -0.000000815 41 1 -0.000000467 0.000003567 0.000000523 42 1 0.000000247 -0.000003015 0.000003421 43 1 0.000000522 -0.000003810 -0.000002053 44 1 -0.000000387 0.000001211 0.000006069 45 1 0.000000385 -0.000002642 -0.000001619 46 1 -0.000000239 0.000001930 -0.000000648 47 1 0.000000177 -0.000001329 -0.000001102 48 1 -0.000000414 0.000003274 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006069 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000031 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 16 17 18 19 20 21 22 23 24 25 26 27 28 110 Trust test= 0.00D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00223 0.00290 0.00336 0.00482 Eigenvalues --- 0.00572 0.00989 0.01216 0.01452 0.01515 Eigenvalues --- 0.01798 0.01855 0.01919 0.02054 0.02066 Eigenvalues --- 0.02127 0.02132 0.02159 0.02165 0.02178 Eigenvalues --- 0.02188 0.02195 0.02205 0.02216 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02450 Eigenvalues --- 0.02507 0.02796 0.02966 0.03875 0.04226 Eigenvalues --- 0.04808 0.04961 0.05307 0.05543 0.05603 Eigenvalues --- 0.05687 0.05928 0.06183 0.06526 0.06932 Eigenvalues --- 0.07689 0.08089 0.08893 0.09280 0.12376 Eigenvalues --- 0.13476 0.14213 0.15105 0.15960 0.16001 Eigenvalues --- 0.16003 0.16010 0.16017 0.16040 0.16047 Eigenvalues --- 0.16112 0.16127 0.16355 0.16612 0.17508 Eigenvalues --- 0.18244 0.18545 0.20065 0.20575 0.22073 Eigenvalues --- 0.22509 0.22825 0.23164 0.23766 0.23972 Eigenvalues --- 0.24262 0.24398 0.24816 0.24974 0.25024 Eigenvalues --- 0.25311 0.25810 0.25843 0.26450 0.26996 Eigenvalues --- 0.28365 0.29445 0.30300 0.31013 0.31865 Eigenvalues --- 0.32447 0.33198 0.33783 0.34378 0.34458 Eigenvalues --- 0.34546 0.34562 0.34763 0.34867 0.35230 Eigenvalues --- 0.35410 0.35471 0.35483 0.35517 0.35549 Eigenvalues --- 0.35613 0.35706 0.35913 0.36107 0.36194 Eigenvalues --- 0.38752 0.41123 0.41465 0.42042 0.42505 Eigenvalues --- 0.43014 0.43619 0.43788 0.45740 0.46248 Eigenvalues --- 0.46894 0.47188 0.47321 0.47587 0.47893 Eigenvalues --- 0.48024 0.48663 0.50045 0.51871 0.52486 Eigenvalues --- 0.53468 0.55584 0.56247 0.57979 0.61055 Eigenvalues --- 0.61733 0.65367 1.26617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.95370234D-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= 3.59541412D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 3.12089 -0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 -0.00001 -0.00001 3.14007 D5 -2.80442 -0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 -0.00000 0.00000 -0.00000 -0.00000 -0.72515 D7 1.39733 0.00000 0.00000 -0.00000 -0.00000 1.39733 D8 3.11386 0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D11 1.10566 0.00000 0.00000 0.00000 0.00000 1.10567 D12 -3.11966 0.00000 0.00000 0.00000 0.00000 -3.11965 D13 2.12738 0.00000 0.00000 0.00001 0.00001 2.12739 D14 -2.06870 0.00000 0.00000 0.00001 0.00001 -2.06870 D15 -0.01084 0.00000 0.00000 0.00001 0.00001 -0.01083 D16 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 -0.00000 0.00000 -0.00000 -0.00000 -3.11532 D19 0.03312 0.00000 0.00000 -0.00000 -0.00000 0.03312 D20 -0.00827 -0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12050 -0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13687 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00001 0.00001 -0.92394 D31 1.24704 0.00000 0.00000 0.00001 0.00001 1.24705 D32 -2.98836 0.00000 0.00000 0.00001 0.00001 -2.98836 D33 -2.99407 0.00000 0.00000 0.00001 0.00001 -2.99406 D34 -0.82308 0.00000 0.00000 0.00001 0.00001 -0.82307 D35 1.22470 0.00000 0.00000 0.00001 0.00001 1.22471 D36 1.17225 0.00000 0.00000 0.00001 0.00001 1.17226 D37 -2.93995 0.00000 0.00000 0.00001 0.00001 -2.93994 D38 -0.89216 0.00000 0.00000 0.00001 0.00001 -0.89216 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00002 0.00002 0.93837 D67 -0.10965 0.00000 0.00000 0.00002 0.00002 -0.10962 D68 3.00061 0.00000 0.00000 0.00002 0.00002 3.00064 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00787 0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D87 -3.14084 -0.00000 0.00000 -0.00001 -0.00001 -3.14084 D88 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11640 0.00000 0.00000 0.00006 0.00006 -3.11634 D90 0.02556 0.00000 0.00000 0.00006 0.00006 0.02562 D91 0.02443 0.00000 0.00000 0.00007 0.00007 0.02450 D92 -3.11679 0.00000 0.00000 0.00007 0.00007 -3.11672 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14074 D102 0.00258 0.00000 0.00000 0.00001 0.00001 0.00259 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D104 -3.13938 -0.00000 0.00000 0.00001 0.00001 -3.13937 D105 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00047 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 0.00000 -0.00001 -0.00001 3.13947 D112 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000056 0.000004 NO Predicted change in Energy=-6.393137D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715077 2.562904 2 9 0 -3.569141 -1.141864 1.732328 3 9 0 -7.010479 -1.112017 -1.437594 4 8 0 -0.873477 0.289499 -1.258838 5 7 0 -2.130136 2.040756 0.730011 6 7 0 1.550126 -1.017933 0.230153 7 7 0 -1.822750 2.742850 -0.383074 8 7 0 -3.484025 3.761757 0.749995 9 7 0 8.660215 0.931324 -1.670405 10 6 0 -1.561189 -0.210107 -0.138951 11 6 0 -0.886816 -1.562566 0.256366 12 6 0 -1.437726 0.801624 1.025164 13 6 0 -3.038174 -0.457753 -0.476157 14 6 0 -0.805418 -2.514217 -0.940372 15 6 0 0.478302 -1.383673 0.866439 16 6 0 -3.968968 -0.907064 0.462179 17 6 0 -3.519365 -0.243103 -1.770072 18 6 0 2.652036 -0.968871 1.055486 19 6 0 -5.304217 -1.134336 0.171282 20 6 0 -4.851062 -0.457134 -2.113398 21 6 0 -3.121502 2.659986 1.389413 22 6 0 2.404125 -1.316532 2.361229 23 6 0 -5.722510 -0.899723 -1.130297 24 6 0 3.948658 -0.565588 0.491685 25 6 0 -2.664962 3.762542 -0.327598 26 6 0 5.114087 -0.524659 1.273143 27 6 0 4.033002 -0.209876 -0.863069 28 6 0 6.325902 -0.140956 0.723248 29 6 0 5.239874 0.175465 -1.424844 30 6 0 6.396318 0.212388 -0.632975 31 6 0 7.644059 0.608616 -1.204807 32 1 0 -1.527249 -2.012064 1.021197 33 1 0 -0.379670 1.026507 1.181803 34 1 0 -1.858851 0.401632 1.947319 35 1 0 -0.152159 -2.101204 -1.710362 36 1 0 -1.796925 -2.678419 -1.369961 37 1 0 -0.404170 -3.480229 -0.623005 38 1 0 -1.071865 1.244811 -1.315742 39 1 0 -2.815581 0.094643 -2.522323 40 1 0 -5.989144 -1.481682 0.935526 41 1 0 -5.210978 -0.287015 -3.121818 42 1 0 -3.534932 2.283582 2.314762 43 1 0 3.087241 -1.361472 3.197302 44 1 0 -2.679199 4.528677 -1.090784 45 1 0 5.081695 -0.795832 2.323079 46 1 0 3.134155 -0.239979 -1.468307 47 1 0 7.219927 -0.113542 1.336928 48 1 0 5.293105 0.448644 -2.473404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611322 4.273463 6.297539 0.000000 5 N 5.076325 3.633793 6.201310 2.932851 0.000000 6 N 2.562360 5.336551 8.722052 3.130547 4.811420 7 N 5.931121 4.755609 6.548629 2.772546 1.351436 8 N 7.156903 5.001773 6.401179 4.786121 2.189808 9 N 9.352730 12.862109 15.805065 9.564131 11.109658 10 C 3.861744 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672974 2.969875 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139038 2.420101 2.919233 14 C 3.916028 4.082260 6.380923 2.822565 5.029198 15 C 1.749974 4.146086 7.839912 3.023842 4.306887 16 C 5.229521 1.352136 3.591926 3.738413 3.484635 17 C 6.259465 3.616222 3.612953 2.746953 3.660108 18 C 2.538015 6.260278 9.979987 4.401004 5.659767 19 C 6.536644 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136292 4.661316 21 C 5.959672 3.843440 6.110984 4.205479 1.342037 22 C 1.712012 6.008822 10.154194 5.140710 5.872970 23 C 7.497743 3.590300 1.341031 4.994386 5.001232 24 C 3.979155 7.641243 11.141067 5.200816 6.618275 25 C 7.073253 5.395742 6.623966 4.017294 2.090245 26 C 4.702504 8.717238 12.437773 6.551695 7.704227 27 C 4.977126 8.086858 11.095153 4.947681 6.751853 28 C 6.077595 9.996596 13.545156 7.479640 8.732954 29 C 6.294649 9.449965 12.317829 6.116667 7.901883 30 C 6.767109 10.331459 13.496062 7.297094 8.826159 31 C 8.191692 11.722917 14.757040 8.523683 10.066251 32 H 2.767190 2.330725 6.076311 3.305022 4.107751 33 H 3.271553 3.895849 7.443263 2.596874 2.072909 34 H 3.416556 2.313805 6.347286 3.356036 2.059651 35 H 4.384784 4.944513 6.934655 2.537643 5.198427 36 H 4.784293 3.889210 5.444203 3.110248 5.176053 37 H 3.821144 4.586129 7.065076 3.851672 5.940613 38 H 5.208566 4.606880 6.390354 0.977352 2.436919 39 H 6.469779 4.494314 4.497759 2.325108 3.851606 40 H 6.938147 2.570366 2.609881 5.841435 5.228934 41 H 8.360950 5.195106 2.599123 4.755731 5.454053 42 H 5.867160 3.474778 6.139193 4.881632 2.131631 43 H 2.446142 6.819223 11.113436 6.186290 6.699530 44 H 8.006433 6.396640 7.120231 4.610803 3.131536 45 H 4.433273 8.677886 12.667412 7.033644 7.911675 46 H 4.909589 7.482756 10.182092 4.047881 6.143868 47 H 6.775667 10.845173 14.532701 8.509033 9.614210 48 H 7.118504 9.937671 12.445350 6.287069 8.240218 6 7 8 9 10 6 N 0.000000 7 N 5.088794 0.000000 8 N 6.961203 2.254297 0.000000 9 N 7.613481 10.715941 12.702450 0.000000 10 C 3.235598 2.974553 4.501470 10.398332 0.000000 11 C 2.497198 4.452130 5.944542 10.053742 1.562114 12 C 3.587490 2.428937 3.609079 10.452336 1.547258 13 C 4.676020 3.424876 4.416616 11.840948 1.535096 14 C 3.026149 5.383521 7.029945 10.099648 2.553896 15 C 1.299012 4.887159 6.495310 8.873471 2.558826 16 C 5.525082 4.317705 4.702754 12.939237 2.577695 17 C 5.504635 3.703806 4.731902 12.236478 2.548745 18 C 1.377602 5.989160 7.753929 6.865816 4.444510 19 C 6.855583 5.240276 5.255448 14.236014 3.867907 20 C 6.839731 4.733349 5.278906 13.589652 3.844831 21 C 6.057646 2.198939 1.324455 12.294698 3.606648 22 C 2.315159 6.471187 7.940744 7.774676 4.816513 23 C 7.399731 5.388396 5.502337 14.508867 4.333005 24 C 2.454786 6.709703 8.604500 5.395752 5.557200 25 C 6.397733 1.323696 1.353540 11.750683 4.127450 26 C 3.746061 7.844704 9.621569 4.833154 6.830246 27 C 2.830683 6.575623 8.653413 4.833759 5.640862 28 C 4.880601 8.714402 10.557772 3.511179 7.934379 29 C 4.216332 7.586659 9.679764 3.511461 6.932289 30 C 5.073881 8.603416 10.589231 2.591979 7.984014 31 C 6.468446 9.739131 11.730209 1.163398 9.302845 32 H 3.329306 4.966740 6.102421 10.940414 2.143396 33 H 2.968077 2.734439 4.159937 9.479644 2.160924 34 H 4.072462 3.303534 3.919849 11.136393 2.194391 35 H 2.799437 5.293149 7.178370 9.319644 2.833892 36 H 4.064520 5.510424 6.986873 11.066719 2.768306 37 H 3.257307 6.387225 7.988554 10.135182 3.502384 38 H 3.792708 1.917764 4.052260 9.743584 1.934183 39 H 5.279521 3.546138 4.960102 11.537750 2.710504 40 H 7.586382 6.078175 5.814094 15.073725 4.730559 41 H 7.581720 5.306683 5.862240 14.000034 4.714273 42 H 6.411194 3.228129 2.153158 12.900844 4.016822 43 H 3.359274 7.332978 8.684373 7.746581 5.836448 44 H 7.099081 2.103221 2.150437 11.910467 4.961050 45 H 4.111162 8.216867 9.829435 5.633541 7.108627 46 H 2.449312 5.886078 8.045811 5.652444 4.879993 47 H 5.847181 9.637811 11.398993 3.494313 8.904805 48 H 4.844581 7.763263 9.919931 3.495027 7.270830 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815513 4.490969 17 C 3.574598 3.638409 1.397082 3.634814 4.922747 18 C 3.676213 4.456650 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835187 5.829489 20 C 4.749001 4.804779 2.442769 4.687731 6.175761 21 C 4.909945 2.534026 3.634224 6.128989 5.439050 22 C 3.914240 4.586009 6.197328 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178847 6.532322 24 C 4.942787 5.582741 7.054372 5.333777 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147306 26 C 6.174295 6.689303 8.338098 6.625596 4.732210 27 C 5.223746 5.875153 7.086091 5.359689 4.123699 28 C 7.366291 7.826463 9.445890 7.697773 5.979905 29 C 6.586619 7.140375 8.356258 6.634354 5.509397 30 C 7.548870 8.029251 9.459563 7.706742 6.310196 31 C 8.923277 9.353547 10.760026 9.011973 7.720579 32 H 1.094152 2.815115 2.634549 2.149639 2.107382 33 H 2.795877 1.092974 3.466916 4.149893 2.577700 34 H 2.768076 1.089821 2.828883 4.236821 3.133353 35 H 2.167457 4.190727 3.543060 1.090968 2.748133 36 H 2.172180 4.239852 2.696469 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787108 3.751515 39 H 3.766642 3.870784 2.131077 3.653693 4.951646 40 H 5.147966 5.092831 3.427754 5.608577 6.468558 41 H 5.633608 5.711394 3.427791 5.397045 7.033972 42 H 5.103172 2.873593 3.943464 6.408199 5.626051 43 H 4.947997 5.465574 7.199425 5.796720 3.498568 44 H 6.490816 4.461997 5.036975 7.289447 6.982580 45 H 6.362571 6.836615 8.595481 6.947018 4.864009 46 H 4.570771 5.310785 6.255353 4.579422 3.716535 47 H 8.305816 8.711469 10.422783 8.680754 6.876344 48 H 7.048974 7.593988 8.615147 6.951310 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826179 0.000000 19 C 1.385338 2.783675 8.006944 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781773 4.309126 6.827433 4.543673 4.997749 22 C 6.662611 7.301208 1.373788 8.015460 8.567298 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925041 7.809668 1.470285 9.275873 9.177869 25 C 4.912168 4.342341 7.250494 5.585155 5.076788 26 C 9.127201 9.158435 2.511254 10.494134 10.525085 27 C 8.140878 7.606709 2.482740 9.439712 8.975024 28 C 10.326637 10.156592 3.780624 11.685509 11.535642 29 C 9.462320 8.776027 3.762771 10.744349 10.134164 30 C 10.482924 9.991058 4.273865 11.805211 11.364131 31 C 11.829561 11.210129 5.702427 13.137326 12.573361 32 H 2.737795 3.858619 4.307650 3.969666 4.826098 33 H 4.140003 4.492568 3.631629 5.471888 5.749164 34 H 2.893254 4.122134 4.798098 4.169419 5.116661 35 H 4.551257 3.846321 4.098244 5.569480 4.994506 36 H 3.348464 3.009594 5.347766 4.130462 3.848969 37 H 4.528420 4.636721 4.297051 5.490406 5.579894 38 H 4.023031 2.900097 4.938679 5.077833 4.220806 39 H 3.352756 1.084097 6.620167 3.867713 2.148223 40 H 2.152987 3.867059 8.657214 1.083440 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714925 4.803150 7.102310 4.405342 5.371435 43 H 7.581390 8.341032 2.220566 8.923282 9.593645 44 H 5.798490 4.892565 7.953086 6.368143 5.533628 45 H 9.240662 9.541365 2.745902 10.611879 10.883782 46 H 7.390950 6.660361 2.670815 8.642583 8.014174 47 H 11.251056 11.180458 4.655795 12.619625 12.559124 48 H 9.810280 8.867515 4.630082 11.036458 10.190886 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077963 8.854755 0.000000 24 C 7.822876 2.538640 9.811929 0.000000 25 C 2.090977 7.663056 5.632907 7.946314 0.000000 26 C 8.830651 3.025704 11.106261 1.403773 9.025302 27 C 8.030984 3.778098 9.783523 1.403212 7.805739 28 C 9.876359 4.409681 12.213745 2.425948 9.857850 29 C 9.165450 4.960027 11.018922 2.426825 8.749714 30 C 10.033428 5.219239 12.179906 2.803774 9.736717 31 C 11.262121 6.624176 13.451609 4.232354 10.816314 32 H 4.950280 4.211313 4.844218 5.688430 6.038188 33 H 3.198281 3.824969 6.132056 4.663201 3.871272 34 H 2.646829 4.614800 5.108141 6.064779 4.137726 35 H 6.410501 4.871155 5.727900 4.901411 6.527613 36 H 6.153634 5.781465 4.316413 6.398554 6.582248 37 H 7.009704 4.633979 5.933050 5.355817 7.593166 38 H 3.677172 5.671252 5.124638 5.634712 3.139006 39 H 4.687883 7.286002 3.372942 7.434721 4.277030 40 H 5.057944 8.515097 2.162728 9.989801 6.336209 41 H 5.779440 9.439995 2.145514 9.850580 5.539745 42 H 1.081145 6.945170 5.175650 8.212521 3.150593 43 H 7.615056 1.080595 9.826141 2.948870 8.471617 44 H 3.136721 8.480746 6.223410 8.507892 1.081489 45 H 8.950243 2.727996 11.343168 2.165823 9.370996 46 H 7.463887 4.044410 8.887633 2.147325 7.138008 47 H 10.707024 5.068365 13.198938 3.408810 10.747359 48 H 9.519296 5.902179 11.178810 3.409979 8.883538 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141232 8.078477 7.520794 8.394486 33 H 5.709275 5.018149 6.821871 6.252851 7.061885 34 H 7.066427 6.556383 8.293547 7.862221 8.651101 35 H 6.254610 4.670182 7.192378 5.859928 7.028231 36 H 7.706281 6.351275 8.763592 7.593695 8.719469 37 H 6.540790 5.517367 7.632628 6.772169 7.738357 38 H 6.935370 5.327354 7.797742 6.402612 7.570061 39 H 8.812986 7.053293 9.703398 8.130273 9.404392 40 H 11.149512 10.261377 12.389631 11.593460 12.598799 41 H 11.224042 9.516253 12.161639 10.597826 11.881628 42 H 9.152962 8.578437 10.278489 9.768625 10.564504 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584345 8.219452 10.304758 9.042885 10.060068 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146750 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381572 3.252022 0.000000 34 H 10.014191 2.606452 1.778893 0.000000 35 H 8.269203 3.059449 4.266023 4.749275 0.000000 36 H 9.998202 2.496876 4.716629 4.527129 1.776036 37 H 9.046056 2.473906 4.854750 4.877654 1.774137 38 H 8.739815 4.034340 2.600870 3.460905 3.492477 39 H 10.554813 4.319091 4.530186 4.581187 3.546102 40 H 13.957599 4.494124 6.149623 4.650797 6.438550 41 H 13.028011 5.806051 6.602124 6.116138 5.556540 42 H 11.839033 4.914944 3.580435 2.546762 6.846248 43 H 6.635088 5.143172 4.667349 5.397668 5.926726 44 H 11.043076 6.969129 4.766308 5.189946 7.122158 45 H 4.580846 6.844871 5.869407 7.053106 6.735419 46 H 4.596605 5.573742 4.579742 6.083443 3.784522 47 H 2.676157 8.956404 7.686199 9.113846 8.220975 48 H 2.676175 8.048885 6.773097 8.408060 6.060929 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990036 4.822002 0.000000 39 H 3.171037 4.711901 2.412316 0.000000 40 H 4.931750 6.133118 6.056534 4.951063 0.000000 41 H 4.521457 6.288567 4.768717 2.498597 4.300559 42 H 6.420226 7.187048 4.508471 5.357827 4.701346 43 H 6.815374 5.592301 6.667717 8.347316 9.354724 44 H 7.266264 8.338894 3.663046 4.661391 7.154445 45 H 8.031070 6.780864 7.434484 9.307945 11.178514 46 H 5.501928 4.871704 4.463013 6.051634 9.516030 47 H 9.757534 8.561705 8.811107 10.754003 13.285801 48 H 7.827172 7.163725 6.518198 8.116557 11.943036 41 42 43 44 45 41 H 0.000000 42 H 6.242876 0.000000 43 H 10.485523 7.610419 0.000000 44 H 5.807400 4.167790 9.291576 0.000000 45 H 11.655253 9.150362 2.249903 10.011810 0.000000 46 H 8.507500 8.071970 4.798735 7.528459 4.298429 47 H 13.207495 11.062069 4.700789 11.199853 2.451540 48 H 10.549758 10.209201 6.348170 9.061785 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741154 0.0623077 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3371669610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3488 3060. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3034. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000327 -0.000003357 -0.000002066 2 9 0.000000341 -0.000002347 -0.000000697 3 9 -0.000000062 0.000001416 -0.000000169 4 8 -0.000000174 0.000001448 0.000000571 5 7 0.000000115 -0.000001138 0.000002815 6 7 0.000000191 -0.000000341 -0.000001222 7 7 -0.000000043 0.000000669 0.000003625 8 7 0.000000045 -0.000001057 0.000005284 9 7 -0.000000225 0.000002457 -0.000000072 10 6 0.000000082 0.000000132 0.000000049 11 6 0.000000153 -0.000000420 -0.000001594 12 6 0.000000164 -0.000001463 0.000001325 13 6 0.000000063 0.000000465 -0.000000014 14 6 0.000000011 0.000001086 -0.000002885 15 6 0.000000315 -0.000000858 -0.000001710 16 6 -0.000000025 -0.000000841 -0.000000287 17 6 -0.000000410 0.000001998 0.000000154 18 6 0.000000108 -0.000001225 -0.000001842 19 6 0.000000050 -0.000000500 -0.000000503 20 6 -0.000000308 0.000002322 0.000000364 21 6 -0.000000252 -0.000001677 0.000003947 22 6 0.000000462 -0.000002640 -0.000001839 23 6 -0.000000149 0.000001116 -0.000000258 24 6 0.000000085 -0.000000438 -0.000001181 25 6 -0.000000320 -0.000000058 0.000005212 26 6 0.000000144 -0.000001351 -0.000001298 27 6 -0.000000168 0.000001207 -0.000000649 28 6 0.000000126 -0.000000626 -0.000000870 29 6 -0.000000317 0.000001956 -0.000000489 30 6 -0.000000086 0.000001078 -0.000000647 31 6 -0.000000250 0.000001826 -0.000000255 32 1 0.000000216 -0.000001347 -0.000002125 33 1 0.000000133 -0.000001498 0.000001428 34 1 0.000000244 -0.000002520 0.000000925 35 1 -0.000000164 0.000002072 -0.000002435 36 1 -0.000000085 0.000001581 -0.000002908 37 1 0.000000056 0.000000736 -0.000004101 38 1 -0.000000292 0.000001560 0.000001844 39 1 -0.000000360 0.000002959 0.000000682 40 1 0.000000211 -0.000001472 -0.000000810 41 1 -0.000000445 0.000003565 0.000000571 42 1 0.000000221 -0.000003082 0.000003501 43 1 0.000000565 -0.000003801 -0.000001970 44 1 -0.000000365 0.000001148 0.000006126 45 1 0.000000398 -0.000002612 -0.000001647 46 1 -0.000000168 0.000001917 -0.000000641 47 1 0.000000227 -0.000001310 -0.000001097 48 1 -0.000000383 0.000003263 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006126 RMS 0.000001650 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 0.000000056 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 16 17 18 19 20 21 22 23 24 25 26 27 28 111 DE= -7.28D-12 DEPred=-6.39D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00240 0.00309 0.00320 0.00483 Eigenvalues --- 0.00567 0.00989 0.01206 0.01444 0.01517 Eigenvalues --- 0.01798 0.01858 0.01919 0.02056 0.02066 Eigenvalues --- 0.02126 0.02132 0.02162 0.02165 0.02178 Eigenvalues --- 0.02188 0.02195 0.02205 0.02216 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02451 Eigenvalues --- 0.02507 0.02796 0.02968 0.03859 0.04397 Eigenvalues --- 0.04815 0.04972 0.05312 0.05538 0.05600 Eigenvalues --- 0.05681 0.05912 0.06198 0.06538 0.06975 Eigenvalues --- 0.07661 0.08028 0.08860 0.09274 0.12383 Eigenvalues --- 0.13139 0.14039 0.14960 0.15958 0.15999 Eigenvalues --- 0.16003 0.16010 0.16018 0.16032 0.16045 Eigenvalues --- 0.16102 0.16127 0.16335 0.16641 0.17505 Eigenvalues --- 0.18210 0.18547 0.20168 0.20287 0.21984 Eigenvalues --- 0.22490 0.22843 0.23125 0.23753 0.23903 Eigenvalues --- 0.24261 0.24360 0.24827 0.24973 0.25021 Eigenvalues --- 0.25343 0.25718 0.25843 0.26363 0.26965 Eigenvalues --- 0.28379 0.29434 0.30168 0.31016 0.31484 Eigenvalues --- 0.32337 0.32808 0.33842 0.34343 0.34457 Eigenvalues --- 0.34532 0.34563 0.34773 0.34860 0.35226 Eigenvalues --- 0.35409 0.35459 0.35483 0.35518 0.35545 Eigenvalues --- 0.35601 0.35714 0.35918 0.36064 0.36186 Eigenvalues --- 0.38763 0.40939 0.41174 0.41870 0.42537 Eigenvalues --- 0.42970 0.43637 0.43792 0.45770 0.45878 Eigenvalues --- 0.46897 0.46985 0.47280 0.47571 0.47897 Eigenvalues --- 0.48001 0.48635 0.50223 0.51716 0.52540 Eigenvalues --- 0.53504 0.55338 0.55907 0.57350 0.61010 Eigenvalues --- 0.61646 0.65111 1.26650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.42509904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19117 0.80883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 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0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000041 0.000004 NO Predicted change in Energy=-2.267160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715062 2.562899 2 9 0 -3.569142 -1.141884 1.732318 3 9 0 -7.010475 -1.112018 -1.437610 4 8 0 -0.873478 0.289520 -1.258829 5 7 0 -2.130150 2.040753 0.730033 6 7 0 1.550129 -1.017930 0.230146 7 7 0 -1.822763 2.742860 -0.383043 8 7 0 -3.484049 3.761747 0.750028 9 7 0 8.660232 0.931277 -1.670416 10 6 0 -1.561191 -0.210100 -0.138948 11 6 0 -0.886813 -1.562559 0.256359 12 6 0 -1.437735 0.801622 1.025176 13 6 0 -3.038174 -0.457748 -0.476159 14 6 0 -0.805412 -2.514201 -0.940386 15 6 0 0.478305 -1.383666 0.866433 16 6 0 -3.968968 -0.907072 0.462171 17 6 0 -3.519364 -0.243086 -1.770073 18 6 0 2.652038 -0.968863 1.055480 19 6 0 -5.304215 -1.134347 0.171269 20 6 0 -4.851059 -0.457119 -2.113403 21 6 0 -3.121522 2.659971 1.389437 22 6 0 2.404125 -1.316516 2.361225 23 6 0 -5.722507 -0.899722 -1.130309 24 6 0 3.948662 -0.565587 0.491679 25 6 0 -2.664982 3.762546 -0.327561 26 6 0 5.114077 -0.524592 1.273155 27 6 0 4.033024 -0.209950 -0.863094 28 6 0 6.325895 -0.140901 0.723259 29 6 0 5.239899 0.175379 -1.424870 30 6 0 6.396330 0.212365 -0.632983 31 6 0 7.644073 0.608580 -1.204816 32 1 0 -1.527244 -2.012065 1.021187 33 1 0 -0.379680 1.026508 1.181820 34 1 0 -1.858860 0.401620 1.947327 35 1 0 -0.152155 -2.101180 -1.710373 36 1 0 -1.796919 -2.678403 -1.369977 37 1 0 -0.404162 -3.480214 -0.623027 38 1 0 -1.071869 1.244831 -1.315725 39 1 0 -2.815579 0.094670 -2.522319 40 1 0 -5.989143 -1.481704 0.935508 41 1 0 -5.210974 -0.286991 -3.121822 42 1 0 -3.534954 2.283555 2.314781 43 1 0 3.087241 -1.361456 3.197299 44 1 0 -2.679219 4.528689 -1.090740 45 1 0 5.081671 -0.795700 2.323107 46 1 0 3.134188 -0.240103 -1.468346 47 1 0 7.219909 -0.113436 1.336954 48 1 0 5.293144 0.448497 -2.473445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076310 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336556 8.722053 3.130550 4.811433 7 N 5.931105 4.755611 6.548630 2.772547 1.351436 8 N 7.156887 5.001773 6.401174 4.786120 2.189808 9 N 9.352730 12.862123 15.805072 9.564146 11.109700 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082255 6.380921 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023839 4.306888 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260282 9.979988 4.401002 5.659773 19 C 6.536643 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661314 21 C 5.959657 3.843440 6.110978 4.205479 1.342037 22 C 1.712012 6.008823 10.154194 5.140703 5.872963 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641249 11.141069 5.200820 6.618291 25 C 7.073237 5.395743 6.623964 4.017295 2.090244 26 C 4.702503 8.717235 12.437768 6.551682 7.704207 27 C 4.977127 8.086878 11.095164 4.947711 6.751921 28 C 6.077595 9.996596 13.545154 7.479633 8.732946 29 C 6.294650 9.449985 12.317841 6.116697 7.901952 30 C 6.767109 10.331470 13.496067 7.297105 8.826192 31 C 8.191692 11.722930 14.757047 8.523696 10.066290 32 H 2.767191 2.330723 6.076314 3.305022 4.107749 33 H 3.271536 3.895850 7.443262 2.596874 2.072908 34 H 3.416544 2.313806 6.347286 3.356036 2.059651 35 H 4.384789 4.944510 6.934651 2.537646 5.198429 36 H 4.784298 3.889203 5.444199 3.110251 5.176053 37 H 3.821155 4.586124 7.065074 3.851674 5.940613 38 H 5.208554 4.606880 6.390355 0.977352 2.436919 39 H 6.469775 4.494314 4.497759 2.325109 3.851603 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454051 42 H 5.867147 3.474776 6.139186 4.881631 2.131631 43 H 2.446142 6.819224 11.113436 6.186282 6.699521 44 H 8.006417 6.396641 7.120230 4.610804 3.131536 45 H 4.433272 8.677871 12.667401 7.033617 7.911619 46 H 4.909591 7.482787 10.182110 4.047936 6.143975 47 H 6.775666 10.845168 14.532694 8.509018 9.614181 48 H 7.118505 9.937700 12.445368 6.287113 8.240318 6 7 8 9 10 6 N 0.000000 7 N 5.088805 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613482 10.715985 12.702506 0.000000 10 C 3.235604 2.974554 4.501469 10.398347 0.000000 11 C 2.497198 4.452131 5.944542 10.053743 1.562114 12 C 3.587503 2.428937 3.609078 10.452367 1.547258 13 C 4.676024 3.424878 4.416614 11.840961 1.535096 14 C 3.026144 5.383523 7.029944 10.099638 2.553896 15 C 1.299012 4.887158 6.495311 8.873472 2.558826 16 C 5.525085 4.317707 4.702753 12.939249 2.577695 17 C 5.504636 3.703806 4.731897 12.236487 2.548745 18 C 1.377602 5.989164 7.753936 6.865816 4.444511 19 C 6.855586 5.240277 5.255445 14.236024 3.867906 20 C 6.839733 4.733349 5.278900 13.589661 3.844831 21 C 6.057659 2.198939 1.324455 12.294747 3.606647 22 C 2.315159 6.471176 7.940737 7.774675 4.816508 23 C 7.399733 5.388397 5.502332 14.508875 4.333005 24 C 2.454786 6.709717 8.604519 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750736 4.127450 26 C 3.746061 7.844679 9.621545 4.833154 6.830237 27 C 2.830684 6.575696 8.653492 4.833759 5.640889 28 C 4.880602 8.714391 10.557764 3.511179 7.934375 29 C 4.216333 7.586735 9.679849 3.511461 6.932316 30 C 5.073881 8.603450 10.589273 2.591979 7.984026 31 C 6.468447 9.739171 11.730259 1.163398 9.302859 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968093 2.734438 4.159938 9.479680 2.160925 34 H 4.072474 3.303534 3.919849 11.136422 2.194391 35 H 2.799432 5.293152 7.178371 9.319633 2.833892 36 H 4.064516 5.510426 6.986870 11.066709 2.768306 37 H 3.257299 6.387227 7.988553 10.135162 3.502384 38 H 3.792714 1.917766 4.052260 9.743609 1.934183 39 H 5.279522 3.546138 4.960097 11.537760 2.710504 40 H 7.586385 6.078177 5.814092 15.073735 4.730559 41 H 7.581720 5.306683 5.862233 14.000040 4.714273 42 H 6.411208 3.228129 2.153158 12.900892 4.016820 43 H 3.359274 7.332966 8.684364 7.746580 5.836444 44 H 7.099092 2.103221 2.150437 11.910523 4.961050 45 H 4.111163 8.216804 9.829367 5.633540 7.108604 46 H 2.449312 5.886196 8.045933 5.652444 4.880039 47 H 5.847182 9.637776 11.398958 3.494313 8.904794 48 H 4.844581 7.763376 9.920056 3.495027 7.270868 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815510 4.490970 17 C 3.574600 3.638408 1.397082 3.634815 4.922747 18 C 3.676213 4.456656 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835184 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909944 2.534026 3.634221 6.128988 5.439052 22 C 3.914240 4.586003 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178845 6.532323 24 C 4.942788 5.582755 7.054376 5.333772 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689288 8.338092 6.625606 4.732211 27 C 5.223746 5.875206 7.086111 5.359665 4.123700 28 C 7.366292 7.826459 9.445887 7.697779 5.979906 29 C 6.586620 7.140427 8.356279 6.634331 5.509398 30 C 7.548871 8.029276 9.459572 7.706733 6.310196 31 C 8.923278 9.353575 10.760037 9.011963 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236821 3.133355 35 H 2.167457 4.190729 3.543058 1.090968 2.748133 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751513 39 H 3.766643 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608573 6.468559 41 H 5.633609 5.711393 3.427791 5.397046 7.033973 42 H 5.103170 2.873593 3.943460 6.408196 5.626053 43 H 4.947997 5.465567 7.199422 5.796723 3.498568 44 H 6.490817 4.461997 5.036975 7.289448 6.982580 45 H 6.362572 6.836572 8.595463 6.947041 4.864009 46 H 4.570771 5.310868 6.255387 4.579379 3.716537 47 H 8.305817 8.711449 10.422773 8.680768 6.876344 48 H 7.048975 7.594062 8.615178 6.951275 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781770 4.309121 6.827441 4.543670 4.997743 22 C 6.662610 7.301206 1.373788 8.015461 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809670 1.470285 9.275877 9.177871 25 C 4.912168 4.342338 7.250499 5.585154 5.076784 26 C 9.127196 9.158428 2.511254 10.494130 10.525078 27 C 8.140896 7.606726 2.482740 9.439727 8.975038 28 C 10.326636 10.156588 3.780624 11.685508 11.535638 29 C 9.462339 8.776045 3.762771 10.744365 10.134178 30 C 10.482934 9.991066 4.273865 11.805219 11.364137 31 C 11.829573 11.210138 5.702428 13.137335 12.573368 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631636 5.471888 5.749163 34 H 2.893255 4.122134 4.798105 4.169419 5.116661 35 H 4.551253 3.846320 4.098242 5.569476 4.994504 36 H 3.348459 3.009595 5.347765 4.130457 3.848969 37 H 4.528417 4.636722 4.297049 5.490402 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714921 4.803144 7.102319 4.405336 5.371428 43 H 7.581390 8.341029 2.220567 8.923282 9.593643 44 H 5.798490 4.892563 7.953090 6.368143 5.533626 45 H 9.240648 9.541348 2.745902 10.611867 10.883767 46 H 7.390979 6.660391 2.670816 8.642607 8.014198 47 H 11.251049 11.180448 4.655795 12.619619 12.559115 48 H 9.810307 8.867543 4.630082 11.036481 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077958 8.854755 0.000000 24 C 7.822895 2.538640 9.811932 0.000000 25 C 2.090977 7.663047 5.632905 7.946331 0.000000 26 C 8.830631 3.025703 11.106256 1.403773 9.025276 27 C 8.031057 3.778099 9.783536 1.403212 7.805818 28 C 9.876354 4.409680 12.213743 2.425948 9.857839 29 C 9.165527 4.960028 11.018936 2.426825 8.749799 30 C 10.033467 5.219239 12.179913 2.803774 9.736756 31 C 11.262166 6.624175 13.451617 4.232355 10.816362 32 H 4.950278 4.211313 4.844220 5.688429 6.038187 33 H 3.198281 3.824961 6.132056 4.663218 3.871271 34 H 2.646829 4.614796 5.108141 6.064793 4.137726 35 H 6.410501 4.871158 5.727896 4.901406 6.527615 36 H 6.153631 5.781468 4.316409 6.398551 6.582248 37 H 7.009702 4.633986 5.933049 5.355810 7.593166 38 H 3.677172 5.671243 5.124639 5.634719 3.139006 39 H 4.687878 7.285998 3.372942 7.434722 4.277026 40 H 5.057941 8.515099 2.162728 9.989806 6.336209 41 H 5.779434 9.439993 2.145514 9.850581 5.539741 42 H 1.081145 6.945167 5.175643 8.212541 3.150593 43 H 7.615049 1.080595 9.826141 2.948870 8.471605 44 H 3.136721 8.480735 6.223409 8.507908 1.081489 45 H 8.950183 2.727994 11.343155 2.165823 9.370927 46 H 7.463997 4.044412 8.887655 2.147325 7.138134 47 H 10.706995 5.068364 13.198931 3.408810 10.747321 48 H 9.519405 5.902180 11.178832 3.409979 8.883665 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709257 5.018213 6.821866 6.252913 7.061915 34 H 7.066415 6.556431 8.293545 7.862269 8.651125 35 H 6.254620 4.670156 7.192384 5.859904 7.028223 36 H 7.706290 6.351254 8.763598 7.593674 8.719462 37 H 6.540808 5.517325 7.632638 6.772129 7.738341 38 H 6.935351 5.327401 7.797732 6.402660 7.570080 39 H 8.812977 7.053311 9.703393 8.130291 9.404398 40 H 11.149509 10.261391 12.389631 11.593476 12.598808 41 H 11.224035 9.516265 12.161634 10.597839 11.881632 42 H 9.152946 8.578505 10.278486 9.768697 10.564542 43 H 2.917316 4.325189 4.254352 5.325433 5.300758 44 H 9.584316 8.219534 10.304744 9.042974 10.060108 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381605 3.252020 0.000000 34 H 10.014219 2.606450 1.778893 0.000000 35 H 8.269194 3.059450 4.266027 4.749276 0.000000 36 H 9.998193 2.496876 4.716630 4.527127 1.776036 37 H 9.046038 2.473906 4.854752 4.877653 1.774137 38 H 8.739838 4.034339 2.600869 3.460905 3.492480 39 H 10.554821 4.319094 4.530185 4.581186 3.546103 40 H 13.957609 4.494125 6.149624 4.650798 6.438545 41 H 13.028016 5.806055 6.602123 6.116137 5.556539 42 H 11.839078 4.914941 3.580436 2.546762 6.846247 43 H 6.635087 5.143173 4.667340 5.397664 5.926729 44 H 11.043126 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869355 7.053067 6.735442 46 H 4.596605 5.573740 4.579842 6.083515 3.784473 47 H 2.676157 8.956405 7.686175 9.113830 8.220989 48 H 2.676175 8.048882 6.773181 8.408126 6.060892 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822003 0.000000 39 H 3.171041 4.711904 2.412315 0.000000 40 H 4.931743 6.133114 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420221 7.187044 4.508470 5.357821 4.701341 43 H 6.815377 5.592308 6.667706 8.347312 9.354726 44 H 7.266265 8.338895 3.663047 4.661387 7.154445 45 H 8.031092 6.780906 7.434442 9.307926 11.178504 46 H 5.501890 4.871632 4.463098 6.051666 9.516052 47 H 9.757547 8.561728 8.811083 10.753991 13.285796 48 H 7.827141 7.163666 6.518271 8.116586 11.943057 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610415 0.000000 44 H 5.807397 4.167790 9.291563 0.000000 45 H 11.655239 9.150307 2.249898 10.011738 0.000000 46 H 8.507521 8.072073 4.798737 7.528590 4.298429 47 H 13.207485 11.062044 4.700786 11.199811 2.451540 48 H 10.549779 10.209303 6.348171 9.061921 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366499491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3180 623. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003143 -0.000002083 2 9 0.000000314 -0.000002329 -0.000000769 3 9 -0.000000147 0.000001407 -0.000000200 4 8 -0.000000186 0.000001488 0.000000596 5 7 0.000000094 -0.000001080 0.000002888 6 7 0.000000134 -0.000000227 -0.000001350 7 7 -0.000000213 0.000000377 0.000003771 8 7 -0.000000035 -0.000001076 0.000005146 9 7 -0.000000297 0.000002454 -0.000000034 10 6 0.000000003 0.000000086 0.000000068 11 6 0.000000123 -0.000000400 -0.000001659 12 6 0.000000100 -0.000001332 0.000001307 13 6 -0.000000030 0.000000418 0.000000026 14 6 -0.000000025 0.000001087 -0.000002855 15 6 0.000000214 -0.000001060 -0.000001663 16 6 0.000000093 -0.000000805 -0.000000348 17 6 -0.000000291 0.000001989 0.000000290 18 6 0.000000183 -0.000001189 -0.000001506 19 6 0.000000073 -0.000000488 -0.000000500 20 6 -0.000000308 0.000002335 0.000000294 21 6 0.000000048 -0.000001860 0.000003871 22 6 0.000000437 -0.000002805 -0.000001901 23 6 -0.000000117 0.000001097 -0.000000155 24 6 0.000000081 -0.000000446 -0.000001166 25 6 -0.000000281 0.000000255 0.000005235 26 6 0.000000198 -0.000001358 -0.000001305 27 6 -0.000000148 0.000001230 -0.000000700 28 6 0.000000113 -0.000000632 -0.000000976 29 6 -0.000000260 0.000001996 -0.000000469 30 6 -0.000000119 0.000001050 -0.000000559 31 6 -0.000000152 0.000001845 -0.000000311 32 1 0.000000235 -0.000001357 -0.000002129 33 1 0.000000135 -0.000001504 0.000001434 34 1 0.000000260 -0.000002524 0.000000912 35 1 -0.000000150 0.000002080 -0.000002453 36 1 -0.000000086 0.000001575 -0.000002915 37 1 0.000000072 0.000000723 -0.000004105 38 1 -0.000000268 0.000001540 0.000001814 39 1 -0.000000378 0.000002947 0.000000657 40 1 0.000000211 -0.000001465 -0.000000810 41 1 -0.000000449 0.000003564 0.000000554 42 1 0.000000214 -0.000003066 0.000003502 43 1 0.000000548 -0.000003809 -0.000002024 44 1 -0.000000376 0.000001163 0.000006109 45 1 0.000000374 -0.000002652 -0.000001634 46 1 -0.000000203 0.000001945 -0.000000650 47 1 0.000000214 -0.000001331 -0.000001108 48 1 -0.000000392 0.000003286 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 112 DE= 5.78D-11 DEPred=-2.27D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00195 0.00302 0.00338 0.00464 Eigenvalues --- 0.00567 0.00987 0.01192 0.01457 0.01514 Eigenvalues --- 0.01797 0.01853 0.01922 0.02054 0.02066 Eigenvalues --- 0.02127 0.02132 0.02159 0.02165 0.02178 Eigenvalues --- 0.02188 0.02195 0.02205 0.02218 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02447 Eigenvalues --- 0.02507 0.02791 0.02968 0.03869 0.04154 Eigenvalues --- 0.04804 0.04946 0.05319 0.05538 0.05601 Eigenvalues --- 0.05689 0.05935 0.06188 0.06525 0.06932 Eigenvalues --- 0.07697 0.08072 0.08893 0.09266 0.12369 Eigenvalues --- 0.13532 0.14139 0.14851 0.15952 0.16000 Eigenvalues --- 0.16006 0.16010 0.16019 0.16040 0.16046 Eigenvalues --- 0.16098 0.16127 0.16339 0.16595 0.17497 Eigenvalues --- 0.18183 0.18547 0.19877 0.20660 0.22073 Eigenvalues --- 0.22503 0.22796 0.23151 0.23744 0.23972 Eigenvalues --- 0.24251 0.24422 0.24822 0.24970 0.25023 Eigenvalues --- 0.25325 0.25808 0.25847 0.26395 0.26972 Eigenvalues --- 0.28381 0.29442 0.30266 0.30882 0.31960 Eigenvalues --- 0.32246 0.33474 0.33872 0.34349 0.34457 Eigenvalues --- 0.34542 0.34560 0.34777 0.34919 0.35217 Eigenvalues --- 0.35410 0.35461 0.35477 0.35518 0.35553 Eigenvalues --- 0.35614 0.35709 0.35922 0.36110 0.36194 Eigenvalues --- 0.38775 0.41039 0.41556 0.41902 0.42430 Eigenvalues --- 0.42909 0.43628 0.43752 0.45719 0.46114 Eigenvalues --- 0.46871 0.47152 0.47313 0.47571 0.47876 Eigenvalues --- 0.47968 0.48650 0.50161 0.51878 0.52396 Eigenvalues --- 0.53465 0.55543 0.56163 0.57712 0.60983 Eigenvalues --- 0.61685 0.65298 1.26435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.75654841D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58707 0.41293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.097054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715047 2.562907 2 9 0 -3.569145 -1.141886 1.732317 3 9 0 -7.010470 -1.112027 -1.437620 4 8 0 -0.873476 0.289522 -1.258824 5 7 0 -2.130155 2.040755 0.730033 6 7 0 1.550131 -1.017928 0.230149 7 7 0 -1.822764 2.742862 -0.383043 8 7 0 -3.484059 3.761746 0.750020 9 7 0 8.660233 0.931267 -1.670425 10 6 0 -1.561191 -0.210098 -0.138944 11 6 0 -0.886812 -1.562556 0.256366 12 6 0 -1.437740 0.801625 1.025179 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805410 -2.514200 -0.940377 15 6 0 0.478306 -1.383659 0.866439 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519360 -0.243088 -1.770074 18 6 0 2.652040 -0.968858 1.055483 19 6 0 -5.304214 -1.134353 0.171264 20 6 0 -4.851054 -0.457123 -2.113407 21 6 0 -3.121533 2.659971 1.389431 22 6 0 2.404127 -1.316503 2.361230 23 6 0 -5.722503 -0.899729 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664986 3.762546 -0.327565 26 6 0 5.114085 -0.524618 1.273147 27 6 0 4.033019 -0.209926 -0.863088 28 6 0 6.325903 -0.140930 0.723249 29 6 0 5.239893 0.175400 -1.424866 30 6 0 6.396331 0.212360 -0.632987 31 6 0 7.644074 0.608572 -1.204823 32 1 0 -1.527243 -2.012060 1.021195 33 1 0 -0.379685 1.026513 1.181826 34 1 0 -1.858867 0.401623 1.947329 35 1 0 -0.152154 -2.101180 -1.710366 36 1 0 -1.796917 -2.678405 -1.369966 37 1 0 -0.404158 -3.480211 -0.623016 38 1 0 -1.071868 1.244833 -1.315720 39 1 0 -2.815574 0.094670 -2.522318 40 1 0 -5.989143 -1.481710 0.935501 41 1 0 -5.210967 -0.286996 -3.121827 42 1 0 -3.534969 2.283554 2.314772 43 1 0 3.087242 -1.361437 3.197304 44 1 0 -2.679222 4.528689 -1.090744 45 1 0 5.081684 -0.795748 2.323094 46 1 0 3.134178 -0.240059 -1.468333 47 1 0 7.219923 -0.113486 1.336937 48 1 0 5.293133 0.448537 -2.473436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076307 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811438 7 N 5.931100 4.755613 6.548633 2.772548 1.351436 8 N 7.156885 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862127 15.805068 9.564144 11.109709 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672958 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843441 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141068 5.200818 6.618298 25 C 7.073233 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717244 12.437771 6.551686 7.704228 27 C 4.977126 8.086877 11.095157 4.947702 6.751912 28 C 6.077595 9.996605 13.545155 7.479636 8.732967 29 C 6.294649 9.449985 12.317834 6.116689 7.901946 30 C 6.767109 10.331474 13.496064 7.297103 8.826200 31 C 8.191692 11.722934 14.757043 8.523695 10.066299 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271531 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934645 2.537647 5.198429 36 H 4.784300 3.889196 5.444194 3.110254 5.176052 37 H 3.821158 4.586121 7.065071 3.851675 5.940613 38 H 5.208549 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867148 3.474775 6.139180 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006412 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677885 12.667407 7.033625 7.911651 46 H 4.909590 7.482780 10.182100 4.047918 6.143951 47 H 6.775666 10.845179 14.532698 8.509024 9.614211 48 H 7.118504 9.937695 12.445358 6.287101 8.240303 6 7 8 9 10 6 N 0.000000 7 N 5.088808 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613481 10.715991 12.702519 0.000000 10 C 3.235605 2.974555 4.501468 10.398348 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587508 2.428937 3.609079 10.452375 1.547258 13 C 4.676024 3.424879 4.416612 11.840960 1.535096 14 C 3.026141 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939250 2.577695 17 C 5.504635 3.703808 4.731893 12.236484 2.548745 18 C 1.377602 5.989165 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255445 14.236024 3.867907 20 C 6.839731 4.733350 5.278896 13.589656 3.844831 21 C 6.057665 2.198939 1.324455 12.294761 3.606645 22 C 2.315159 6.471174 7.940739 7.774675 4.816508 23 C 7.399732 5.388399 5.502330 14.508872 4.333005 24 C 2.454786 6.709721 8.604528 5.395753 5.557207 25 C 6.397749 1.323696 1.353540 11.750745 4.127450 26 C 3.746061 7.844697 9.621573 4.833155 6.830244 27 C 2.830684 6.575683 8.653482 4.833759 5.640883 28 C 4.880602 8.714409 10.557791 3.511179 7.934381 29 C 4.216332 7.586725 9.679842 3.511461 6.932312 30 C 5.073881 8.603455 10.589284 2.591979 7.984027 31 C 6.468446 9.739176 11.730271 1.163398 9.302861 32 H 3.329306 4.966740 6.102418 10.940413 2.143396 33 H 2.968100 2.734437 4.159938 9.479690 2.160925 34 H 4.072481 3.303534 3.919849 11.136433 2.194391 35 H 2.799430 5.293153 7.178369 9.319630 2.833892 36 H 4.064514 5.510429 6.986868 11.066706 2.768307 37 H 3.257295 6.387228 7.988552 10.135156 3.502384 38 H 3.792714 1.917766 4.052258 9.743609 1.934182 39 H 5.279520 3.546138 4.960092 11.537754 2.710504 40 H 7.586386 6.078180 5.814093 15.073736 4.730559 41 H 7.581718 5.306684 5.862228 14.000033 4.714273 42 H 6.411215 3.228129 2.153158 12.900908 4.016818 43 H 3.359273 7.332961 8.684365 7.746580 5.836443 44 H 7.099094 2.103221 2.150437 11.910529 4.961050 45 H 4.111162 8.216833 9.829408 5.633541 7.108615 46 H 2.449312 5.886166 8.045905 5.652444 4.880027 47 H 5.847182 9.637803 11.398996 3.494313 8.904802 48 H 4.844581 7.763355 9.920037 3.495027 7.270860 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582762 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689306 8.338096 6.625598 4.732210 27 C 5.223746 5.875201 7.086105 5.359669 4.123699 28 C 7.366292 7.826476 9.445891 7.697771 5.979905 29 C 6.586619 7.140425 8.356273 6.634333 5.509398 30 C 7.548870 8.029284 9.459572 7.706730 6.310196 31 C 8.923278 9.353584 10.760037 9.011960 7.720579 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836598 8.595472 6.947028 4.864008 46 H 4.570771 5.310851 6.255375 4.579390 3.716536 47 H 8.305816 8.711472 10.422780 8.680757 6.876344 48 H 7.048974 7.594053 8.615169 6.951281 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309117 6.827449 4.543668 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925048 7.809668 1.470285 9.275878 9.177869 25 C 4.912170 4.342337 7.250502 5.585156 5.076784 26 C 9.127202 9.158430 2.511253 10.494136 10.525080 27 C 8.140892 7.606718 2.482740 9.439723 8.975030 28 C 10.326641 10.156589 3.780623 11.685512 11.535639 29 C 9.462336 8.776037 3.762771 10.744361 10.134170 30 C 10.482935 9.991062 4.273865 11.805219 11.364133 31 C 11.829574 11.210134 5.702427 13.137335 12.573363 32 H 2.737796 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348453 3.009596 5.347763 4.130451 3.848968 37 H 4.528414 4.636723 4.297045 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953091 6.368146 5.533626 45 H 9.240658 9.541354 2.745902 10.611876 10.883772 46 H 7.390970 6.660378 2.670816 8.642598 8.014186 47 H 11.251057 11.180452 4.655795 12.619626 12.559118 48 H 9.810300 8.867531 4.630082 11.036474 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822906 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632906 7.946336 0.000000 26 C 8.830659 3.025703 11.106259 1.403773 9.025298 27 C 8.031050 3.778098 9.783530 1.403212 7.805805 28 C 9.876380 4.409680 12.213745 2.425948 9.857861 29 C 9.165523 4.960027 11.018929 2.426825 8.749789 30 C 10.033479 5.219238 12.179910 2.803774 9.736763 31 C 11.262179 6.624175 13.451614 4.232355 10.816370 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663227 3.871271 34 H 2.646830 4.614801 5.108140 6.064802 4.137726 35 H 6.410500 4.871158 5.727891 4.901404 6.527614 36 H 6.153628 5.781468 4.316405 6.398548 6.582249 37 H 7.009701 4.633985 5.933046 5.355805 7.593166 38 H 3.677171 5.671238 5.124640 5.634718 3.139006 39 H 4.687874 7.285996 3.372942 7.434718 4.277024 40 H 5.057940 8.515103 2.162728 9.989808 6.336212 41 H 5.779429 9.439992 2.145514 9.850577 5.539739 42 H 1.081145 6.945174 5.175637 8.212553 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223411 8.507912 1.081489 45 H 8.950223 2.727995 11.343162 2.165823 9.370963 46 H 7.463974 4.044411 8.887645 2.147325 7.138102 47 H 10.707031 5.068364 13.198935 3.408810 10.747354 48 H 9.519390 5.902180 11.178821 3.409979 8.883641 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018208 6.821886 6.252912 7.061925 34 H 7.066435 6.556429 8.293563 7.862269 8.651135 35 H 6.254612 4.670160 7.192377 5.859907 7.028219 36 H 7.706283 6.351257 8.763591 7.593676 8.719459 37 H 6.540793 5.517331 7.632624 6.772132 7.738335 38 H 6.935359 5.327389 7.797740 6.402650 7.570080 39 H 8.812978 7.053301 9.703392 8.130282 9.404394 40 H 11.149516 10.261388 12.389636 11.593472 12.598809 41 H 11.224035 9.516256 12.161633 10.597829 11.881626 42 H 9.152976 8.578502 10.278515 9.768696 10.564556 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584338 8.219518 10.304765 9.042961 10.060113 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381616 3.252018 0.000000 34 H 10.014229 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527125 1.776036 37 H 9.046032 2.473907 4.854752 4.877652 1.774137 38 H 8.739838 4.034339 2.600869 3.460905 3.492481 39 H 10.554816 4.319097 4.530185 4.581185 3.546101 40 H 13.957610 4.494126 6.149624 4.650798 6.438539 41 H 13.028010 5.806057 6.602122 6.116136 5.556534 42 H 11.839093 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397668 5.926730 44 H 11.043132 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844872 5.869386 7.053095 6.735430 46 H 4.596605 5.573740 4.579824 6.083503 3.784486 47 H 2.676157 8.956404 7.686202 9.113854 8.220979 48 H 2.676175 8.048883 6.773173 8.408120 6.060899 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412316 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357816 4.701337 43 H 6.815378 5.592309 6.667700 8.347309 9.354730 44 H 7.266266 8.338895 3.663046 4.661386 7.154449 45 H 8.031080 6.780883 7.434456 9.307930 11.178514 46 H 5.501900 4.871650 4.463072 6.051651 9.516044 47 H 9.757536 8.561709 8.811096 10.753994 13.285804 48 H 7.827146 7.163676 6.518254 8.116573 11.943051 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807397 4.167790 9.291558 0.000000 45 H 11.655242 9.150349 2.249899 10.011772 0.000000 46 H 8.507508 8.072053 4.798736 7.528555 4.298429 47 H 13.207486 11.062082 4.700786 11.199843 2.451540 48 H 10.549765 10.209291 6.348170 9.061894 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366230216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000432 -0.000003133 -0.000002125 2 9 0.000000303 -0.000002327 -0.000000755 3 9 -0.000000156 0.000001405 -0.000000197 4 8 -0.000000204 0.000001463 0.000000598 5 7 0.000000053 -0.000001057 0.000002992 6 7 0.000000074 -0.000000230 -0.000001286 7 7 -0.000000192 0.000000359 0.000003719 8 7 -0.000000017 -0.000001144 0.000005245 9 7 -0.000000359 0.000002432 -0.000000011 10 6 0.000000001 0.000000041 0.000000111 11 6 0.000000097 -0.000000376 -0.000001669 12 6 0.000000117 -0.000001359 0.000001329 13 6 -0.000000054 0.000000429 -0.000000049 14 6 -0.000000022 0.000001076 -0.000002873 15 6 0.000000226 -0.000001079 -0.000001686 16 6 0.000000074 -0.000000802 -0.000000373 17 6 -0.000000252 0.000001980 0.000000348 18 6 0.000000163 -0.000001189 -0.000001523 19 6 0.000000107 -0.000000488 -0.000000475 20 6 -0.000000318 0.000002335 0.000000299 21 6 0.000000021 -0.000001849 0.000003855 22 6 0.000000474 -0.000002820 -0.000001868 23 6 -0.000000126 0.000001107 -0.000000167 24 6 0.000000125 -0.000000445 -0.000001136 25 6 -0.000000279 0.000000271 0.000005198 26 6 0.000000165 -0.000001338 -0.000001327 27 6 -0.000000122 0.000001228 -0.000000763 28 6 0.000000068 -0.000000653 -0.000000850 29 6 -0.000000345 0.000001958 -0.000000499 30 6 -0.000000179 0.000001049 -0.000000578 31 6 0.000000034 0.000001903 -0.000000381 32 1 0.000000263 -0.000001352 -0.000002139 33 1 0.000000122 -0.000001486 0.000001435 34 1 0.000000268 -0.000002505 0.000000884 35 1 -0.000000154 0.000002079 -0.000002449 36 1 -0.000000077 0.000001577 -0.000002911 37 1 0.000000069 0.000000727 -0.000004110 38 1 -0.000000261 0.000001560 0.000001801 39 1 -0.000000372 0.000002941 0.000000659 40 1 0.000000208 -0.000001466 -0.000000810 41 1 -0.000000458 0.000003569 0.000000537 42 1 0.000000247 -0.000003038 0.000003448 43 1 0.000000538 -0.000003824 -0.000002014 44 1 -0.000000380 0.000001188 0.000006085 45 1 0.000000415 -0.000002613 -0.000001618 46 1 -0.000000190 0.000001923 -0.000000644 47 1 0.000000229 -0.000001301 -0.000001099 48 1 -0.000000373 0.000003274 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001648 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 0.000000026 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 16 17 18 19 20 21 22 23 24 25 26 27 28 113 DE= -3.09D-11 DEPred=-6.10D-12 R= 5.07D+00 Trust test= 5.07D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00221 0.00310 0.00333 0.00480 Eigenvalues --- 0.00568 0.00988 0.01212 0.01444 0.01517 Eigenvalues --- 0.01798 0.01855 0.01917 0.02055 0.02066 Eigenvalues --- 0.02126 0.02132 0.02160 0.02165 0.02178 Eigenvalues --- 0.02188 0.02196 0.02206 0.02216 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02452 Eigenvalues --- 0.02507 0.02789 0.02968 0.03861 0.04337 Eigenvalues --- 0.04816 0.04970 0.05310 0.05534 0.05603 Eigenvalues --- 0.05682 0.05914 0.06194 0.06539 0.06962 Eigenvalues --- 0.07678 0.08071 0.08881 0.09272 0.12369 Eigenvalues --- 0.13300 0.14097 0.15226 0.15959 0.16000 Eigenvalues --- 0.16005 0.16011 0.16022 0.16040 0.16049 Eigenvalues --- 0.16099 0.16127 0.16350 0.16633 0.17503 Eigenvalues --- 0.18205 0.18555 0.20325 0.20414 0.22049 Eigenvalues --- 0.22510 0.22878 0.23119 0.23732 0.23942 Eigenvalues --- 0.24262 0.24383 0.24821 0.24975 0.25026 Eigenvalues --- 0.25348 0.25766 0.25850 0.26377 0.26995 Eigenvalues --- 0.28380 0.29429 0.30253 0.31243 0.31653 Eigenvalues --- 0.32422 0.32964 0.33810 0.34348 0.34455 Eigenvalues --- 0.34539 0.34560 0.34772 0.34875 0.35232 Eigenvalues --- 0.35410 0.35450 0.35486 0.35519 0.35548 Eigenvalues --- 0.35604 0.35715 0.35936 0.36084 0.36187 Eigenvalues --- 0.38743 0.40913 0.41488 0.41881 0.42553 Eigenvalues --- 0.42948 0.43625 0.43775 0.45772 0.45954 Eigenvalues --- 0.46884 0.46966 0.47270 0.47575 0.47908 Eigenvalues --- 0.48034 0.48655 0.50177 0.51759 0.52523 Eigenvalues --- 0.53459 0.55378 0.55654 0.57137 0.60915 Eigenvalues --- 0.61652 0.65123 1.26674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.09708279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47318 0.52682 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 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1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 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0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D87 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11637 -0.00000 -0.00001 -0.00000 -0.00001 -3.11638 D90 0.02560 -0.00000 -0.00001 -0.00000 -0.00001 0.02558 D91 0.02447 -0.00000 -0.00001 -0.00000 -0.00001 0.02446 D92 -3.11675 -0.00000 -0.00001 -0.00000 -0.00001 -3.11677 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00228 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D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.991512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715058 2.562903 2 9 0 -3.569144 -1.141884 1.732318 3 9 0 -7.010473 -1.112021 -1.437614 4 8 0 -0.873477 0.289519 -1.258827 5 7 0 -2.130151 2.040754 0.730032 6 7 0 1.550130 -1.017929 0.230148 7 7 0 -1.822762 2.742860 -0.383044 8 7 0 -3.484051 3.761747 0.750023 9 7 0 8.660231 0.931276 -1.670419 10 6 0 -1.561190 -0.210099 -0.138947 11 6 0 -0.886813 -1.562558 0.256362 12 6 0 -1.437736 0.801623 1.025177 13 6 0 -3.038174 -0.457748 -0.476158 14 6 0 -0.805412 -2.514201 -0.940382 15 6 0 0.478305 -1.383664 0.866436 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519363 -0.243088 -1.770073 18 6 0 2.652039 -0.968862 1.055482 19 6 0 -5.304215 -1.134349 0.171267 20 6 0 -4.851057 -0.457121 -2.113404 21 6 0 -3.121525 2.659971 1.389434 22 6 0 2.404126 -1.316512 2.361227 23 6 0 -5.722506 -0.899725 -1.130311 24 6 0 3.948663 -0.565587 0.491679 25 6 0 -2.664982 3.762546 -0.327565 26 6 0 5.114081 -0.524605 1.273152 27 6 0 4.033021 -0.209938 -0.863090 28 6 0 6.325898 -0.140914 0.723255 29 6 0 5.239895 0.175391 -1.424867 30 6 0 6.396329 0.212365 -0.632984 31 6 0 7.644073 0.608579 -1.204819 32 1 0 -1.527244 -2.012063 1.021191 33 1 0 -0.379681 1.026510 1.181822 34 1 0 -1.858862 0.401622 1.947328 35 1 0 -0.152155 -2.101181 -1.710369 36 1 0 -1.796918 -2.678404 -1.369972 37 1 0 -0.404161 -3.480214 -0.623021 38 1 0 -1.071868 1.244831 -1.315723 39 1 0 -2.815577 0.094669 -2.522319 40 1 0 -5.989143 -1.481705 0.935506 41 1 0 -5.210971 -0.286994 -3.121824 42 1 0 -3.534960 2.283556 2.314776 43 1 0 3.087242 -1.361450 3.197301 44 1 0 -2.679218 4.528688 -1.090744 45 1 0 5.081677 -0.795724 2.323101 46 1 0 3.134183 -0.240081 -1.468339 47 1 0 7.219915 -0.113459 1.336946 48 1 0 5.293138 0.448519 -2.473440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076310 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811434 7 N 5.931104 4.755612 6.548631 2.772547 1.351436 8 N 7.156888 5.001773 6.401173 4.786120 2.189809 9 N 9.352730 12.862124 15.805070 9.564144 11.109701 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023839 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979988 4.401001 5.659774 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661314 21 C 5.959659 3.843441 6.110977 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140702 5.872964 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641251 11.141069 5.200818 6.618293 25 C 7.073236 5.395744 6.623965 4.017294 2.090244 26 C 4.702503 8.717239 12.437769 6.551684 7.704216 27 C 4.977127 8.086877 11.095161 4.947706 6.751914 28 C 6.077595 9.996600 13.545154 7.479634 8.732954 29 C 6.294649 9.449984 12.317837 6.116692 7.901946 30 C 6.767109 10.331471 13.496065 7.297103 8.826193 31 C 8.191692 11.722931 14.757045 8.523695 10.066291 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271535 3.895850 7.443262 2.596875 2.072908 34 H 3.416545 2.313807 6.347286 3.356036 2.059651 35 H 4.384789 4.944508 6.934649 2.537646 5.198429 36 H 4.784298 3.889201 5.444197 3.110252 5.176052 37 H 3.821156 4.586123 7.065072 3.851674 5.940613 38 H 5.208553 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867149 3.474775 6.139183 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186281 6.699522 44 H 8.006416 6.396642 7.120231 4.610803 3.131536 45 H 4.433272 8.677877 12.667404 7.033621 7.911633 46 H 4.909590 7.482783 10.182105 4.047926 6.143961 47 H 6.775666 10.845173 14.532696 8.509020 9.614193 48 H 7.118504 9.937697 12.445363 6.287106 8.240307 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613482 10.715984 12.702508 0.000000 10 C 3.235604 2.974554 4.501469 10.398346 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609079 10.452368 1.547258 13 C 4.676024 3.424878 4.416613 11.840960 1.535096 14 C 3.026143 5.383523 7.029943 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525085 4.317708 4.702753 12.939249 2.577695 17 C 5.504636 3.703807 4.731895 12.236485 2.548745 18 C 1.377602 5.989164 7.753939 6.865817 4.444511 19 C 6.855586 5.240279 5.255445 14.236024 3.867907 20 C 6.839732 4.733350 5.278899 13.589658 3.844831 21 C 6.057661 2.198939 1.324455 12.294750 3.606646 22 C 2.315159 6.471176 7.940739 7.774675 4.816509 23 C 7.399733 5.388398 5.502331 14.508873 4.333005 24 C 2.454786 6.709717 8.604522 5.395753 5.557206 25 C 6.397746 1.323696 1.353540 11.750736 4.127450 26 C 3.746061 7.844686 9.621556 4.833155 6.830240 27 C 2.830684 6.575687 8.653484 4.833759 5.640885 28 C 4.880602 8.714397 10.557774 3.511179 7.934377 29 C 4.216332 7.586727 9.679842 3.511461 6.932313 30 C 5.073881 8.603449 10.589275 2.591980 7.984026 31 C 6.468447 9.739170 11.730261 1.163398 9.302859 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734437 4.159938 9.479682 2.160925 34 H 4.072476 3.303534 3.919849 11.136425 2.194391 35 H 2.799431 5.293152 7.178370 9.319632 2.833892 36 H 4.064516 5.510427 6.986869 11.066709 2.768306 37 H 3.257298 6.387227 7.988552 10.135161 3.502384 38 H 3.792713 1.917765 4.052259 9.743608 1.934182 39 H 5.279521 3.546138 4.960095 11.537757 2.710504 40 H 7.586386 6.078178 5.814093 15.073735 4.730559 41 H 7.581719 5.306684 5.862231 14.000037 4.714273 42 H 6.411210 3.228129 2.153158 12.900896 4.016819 43 H 3.359273 7.332965 8.684366 7.746580 5.836444 44 H 7.099092 2.103221 2.150437 11.910521 4.961049 45 H 4.111163 8.216817 9.829386 5.633541 7.108609 46 H 2.449312 5.886179 8.045917 5.652444 4.880032 47 H 5.847182 9.637787 11.398974 3.494314 8.904797 48 H 4.844581 7.763362 9.920042 3.495027 7.270863 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909944 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582757 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689296 8.338094 6.625603 4.732210 27 C 5.223746 5.875202 7.086108 5.359667 4.123700 28 C 7.366292 7.826465 9.445889 7.697776 5.979906 29 C 6.586619 7.140424 8.356275 6.634333 5.509398 30 C 7.548870 8.029278 9.459571 7.706732 6.310196 31 C 8.923278 9.353577 10.760037 9.011963 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626054 43 H 4.947997 5.465568 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836584 8.595467 6.947035 4.864009 46 H 4.570771 5.310858 6.255380 4.579385 3.716536 47 H 8.305816 8.711458 10.422776 8.680763 6.876344 48 H 7.048974 7.594055 8.615173 6.951279 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781770 4.309120 6.827444 4.543669 4.997742 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925047 7.809669 1.470285 9.275877 9.177870 25 C 4.912169 4.342338 7.250500 5.585155 5.076784 26 C 9.127199 9.158428 2.511253 10.494133 10.525079 27 C 8.140894 7.606722 2.482740 9.439725 8.975034 28 C 10.326638 10.156588 3.780624 11.685509 11.535638 29 C 9.462337 8.776041 3.762771 10.744362 10.134174 30 C 10.482934 9.991064 4.273865 11.805219 11.364135 31 C 11.829573 11.210135 5.702428 13.137335 12.573365 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631638 5.471888 5.749163 34 H 2.893255 4.122133 4.798108 4.169418 5.116660 35 H 4.551252 3.846318 4.098242 5.569474 4.994502 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102323 4.405334 5.371425 43 H 7.581392 8.341029 2.220567 8.923284 9.593643 44 H 5.798491 4.892563 7.953090 6.368144 5.533626 45 H 9.240652 9.541351 2.745902 10.611871 10.883770 46 H 7.390975 6.660384 2.670816 8.642602 8.014192 47 H 11.251052 11.180450 4.655795 12.619622 12.559116 48 H 9.810303 8.867537 4.630082 11.036477 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822899 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632905 7.946332 0.000000 26 C 8.830643 3.025703 11.106257 1.403773 9.025285 27 C 8.031051 3.778098 9.783533 1.403212 7.805809 28 C 9.876364 4.409680 12.213744 2.425948 9.857847 29 C 9.165521 4.960027 11.018932 2.426825 8.749791 30 C 10.033469 5.219238 12.179911 2.803774 9.736757 31 C 11.262169 6.624175 13.451615 4.232355 10.816362 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824962 6.132056 4.663221 3.871271 34 H 2.646829 4.614799 5.108141 6.064796 4.137726 35 H 6.410500 4.871158 5.727894 4.901405 6.527614 36 H 6.153629 5.781468 4.316408 6.398550 6.582248 37 H 7.009701 4.633985 5.933048 5.355808 7.593166 38 H 3.677172 5.671242 5.124639 5.634718 3.139006 39 H 4.687877 7.285997 3.372942 7.434720 4.277025 40 H 5.057941 8.515101 2.162728 9.989806 6.336210 41 H 5.779432 9.439993 2.145514 9.850579 5.539740 42 H 1.081145 6.945170 5.175641 8.212545 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471605 44 H 3.136721 8.480735 6.223410 8.507908 1.081489 45 H 8.950201 2.727994 11.343158 2.165823 9.370943 46 H 7.463983 4.044412 8.887650 2.147325 7.138116 47 H 10.707010 5.068364 13.198933 3.408810 10.747335 48 H 9.519394 5.902180 11.178826 3.409979 8.883649 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709266 5.018208 6.821874 6.252909 7.061917 34 H 7.066424 6.556428 8.293552 7.862267 8.651128 35 H 6.254617 4.670159 7.192381 5.859906 7.028222 36 H 7.706287 6.351256 8.763595 7.593675 8.719461 37 H 6.540802 5.517329 7.632632 6.772132 7.738340 38 H 6.935354 5.327394 7.797735 6.402654 7.570079 39 H 8.812977 7.053306 9.703392 8.130286 9.404396 40 H 11.149512 10.261389 12.389633 11.593473 12.598808 41 H 11.224035 9.516260 12.161633 10.597834 11.881629 42 H 9.152958 8.578501 10.278498 9.768694 10.564546 43 H 2.917316 4.325188 4.254352 5.325433 5.300758 44 H 9.584325 8.219523 10.304752 9.042964 10.060107 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381608 3.252019 0.000000 34 H 10.014222 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266028 4.749276 0.000000 36 H 9.998192 2.496876 4.716630 4.527126 1.776036 37 H 9.046037 2.473906 4.854752 4.877653 1.774137 38 H 8.739837 4.034339 2.600869 3.460905 3.492480 39 H 10.554818 4.319095 4.530185 4.581186 3.546102 40 H 13.957609 4.494126 6.149624 4.650798 6.438543 41 H 13.028013 5.806056 6.602123 6.116137 5.556537 42 H 11.839082 4.914940 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667340 5.397666 5.926729 44 H 11.043125 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869369 7.053080 6.735436 46 H 4.596605 5.573740 4.579830 6.083507 3.784480 47 H 2.676157 8.956405 7.686186 9.113840 8.220985 48 H 2.676175 8.048883 6.773174 8.408121 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931740 6.133112 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420219 7.187044 4.508469 5.357819 4.701339 43 H 6.815377 5.592308 6.667705 8.347311 9.354728 44 H 7.266265 8.338894 3.663046 4.661387 7.154447 45 H 8.031086 6.780896 7.434449 9.307928 11.178508 46 H 5.501896 4.871643 4.463084 6.051659 9.516048 47 H 9.757542 8.561720 8.811088 10.753992 13.285799 48 H 7.827144 7.163672 6.518261 8.116579 11.943054 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610419 0.000000 44 H 5.807397 4.167790 9.291562 0.000000 45 H 11.655240 9.150326 2.249899 10.011753 0.000000 46 H 8.507515 8.072061 4.798736 7.528570 4.298429 47 H 13.207486 11.062060 4.700786 11.199824 2.451540 48 H 10.549772 10.209294 6.348170 9.061903 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366496786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.73D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003144 -0.000002104 2 9 0.000000318 -0.000002332 -0.000000742 3 9 -0.000000161 0.000001406 -0.000000202 4 8 -0.000000207 0.000001476 0.000000608 5 7 -0.000000015 -0.000000990 0.000002940 6 7 0.000000083 -0.000000247 -0.000001359 7 7 -0.000000176 0.000000390 0.000003736 8 7 -0.000000097 -0.000001144 0.000005310 9 7 -0.000000299 0.000002444 -0.000000035 10 6 -0.000000007 0.000000071 0.000000088 11 6 0.000000114 -0.000000386 -0.000001682 12 6 0.000000129 -0.000001385 0.000001320 13 6 -0.000000040 0.000000423 -0.000000005 14 6 -0.000000018 0.000001096 -0.000002863 15 6 0.000000194 -0.000001059 -0.000001665 16 6 0.000000109 -0.000000783 -0.000000411 17 6 -0.000000260 0.000001986 0.000000342 18 6 0.000000197 -0.000001189 -0.000001509 19 6 0.000000065 -0.000000495 -0.000000493 20 6 -0.000000294 0.000002342 0.000000288 21 6 0.000000046 -0.000001878 0.000003891 22 6 0.000000422 -0.000002812 -0.000001850 23 6 -0.000000125 0.000001090 -0.000000141 24 6 0.000000110 -0.000000433 -0.000001171 25 6 -0.000000182 0.000000209 0.000005126 26 6 0.000000197 -0.000001346 -0.000001304 27 6 -0.000000114 0.000001228 -0.000000732 28 6 0.000000115 -0.000000609 -0.000001000 29 6 -0.000000224 0.000001982 -0.000000457 30 6 -0.000000119 0.000001062 -0.000000586 31 6 -0.000000211 0.000001831 -0.000000279 32 1 0.000000250 -0.000001356 -0.000002128 33 1 0.000000124 -0.000001496 0.000001438 34 1 0.000000269 -0.000002510 0.000000888 35 1 -0.000000161 0.000002070 -0.000002443 36 1 -0.000000074 0.000001575 -0.000002910 37 1 0.000000072 0.000000724 -0.000004108 38 1 -0.000000259 0.000001549 0.000001809 39 1 -0.000000385 0.000002945 0.000000659 40 1 0.000000212 -0.000001467 -0.000000810 41 1 -0.000000455 0.000003567 0.000000544 42 1 0.000000241 -0.000003040 0.000003439 43 1 0.000000546 -0.000003811 -0.000002016 44 1 -0.000000385 0.000001200 0.000006084 45 1 0.000000388 -0.000002643 -0.000001625 46 1 -0.000000207 0.000001940 -0.000000651 47 1 0.000000210 -0.000001327 -0.000001107 48 1 -0.000000391 0.000003278 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001648 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 0.000000008 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 16 17 18 19 20 21 22 23 24 25 26 27 28 114 DE= 1.09D-11 DEPred=-3.99D-12 R=-2.73D+00 Trust test=-2.73D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00216 0.00315 0.00339 0.00451 Eigenvalues --- 0.00566 0.00987 0.01187 0.01453 0.01514 Eigenvalues --- 0.01797 0.01855 0.01923 0.02055 0.02066 Eigenvalues --- 0.02126 0.02132 0.02160 0.02166 0.02178 Eigenvalues --- 0.02188 0.02196 0.02205 0.02217 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02447 Eigenvalues --- 0.02507 0.02784 0.02966 0.03873 0.04188 Eigenvalues --- 0.04805 0.04947 0.05309 0.05538 0.05601 Eigenvalues --- 0.05687 0.05924 0.06184 0.06525 0.06934 Eigenvalues --- 0.07694 0.08053 0.08885 0.09264 0.12373 Eigenvalues --- 0.13479 0.14100 0.14948 0.15950 0.16000 Eigenvalues --- 0.16006 0.16011 0.16020 0.16042 0.16052 Eigenvalues --- 0.16086 0.16127 0.16340 0.16599 0.17498 Eigenvalues --- 0.18220 0.18567 0.19991 0.20535 0.22060 Eigenvalues --- 0.22501 0.22808 0.23163 0.23781 0.23962 Eigenvalues --- 0.24258 0.24410 0.24829 0.24971 0.25027 Eigenvalues --- 0.25334 0.25820 0.25858 0.26422 0.26988 Eigenvalues --- 0.28380 0.29440 0.30248 0.30931 0.31891 Eigenvalues --- 0.32262 0.33171 0.33826 0.34334 0.34455 Eigenvalues --- 0.34536 0.34558 0.34773 0.34901 0.35222 Eigenvalues --- 0.35410 0.35454 0.35478 0.35519 0.35547 Eigenvalues --- 0.35608 0.35711 0.35923 0.36101 0.36147 Eigenvalues --- 0.38704 0.41004 0.41603 0.41864 0.42426 Eigenvalues --- 0.42932 0.43562 0.43774 0.45726 0.46027 Eigenvalues --- 0.46875 0.47088 0.47266 0.47567 0.47887 Eigenvalues --- 0.47999 0.48632 0.50155 0.51759 0.52422 Eigenvalues --- 0.53444 0.55496 0.55601 0.57051 0.60928 Eigenvalues --- 0.61638 0.65059 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.10271496D-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: 0.86488 0.13512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.558595D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715047 2.562905 2 9 0 -3.569145 -1.141888 1.732316 3 9 0 -7.010470 -1.112026 -1.437620 4 8 0 -0.873477 0.289524 -1.258824 5 7 0 -2.130156 2.040755 0.730036 6 7 0 1.550131 -1.017928 0.230148 7 7 0 -1.822766 2.742863 -0.383039 8 7 0 -3.484061 3.761744 0.750026 9 7 0 8.660236 0.931262 -1.670425 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562555 0.256364 12 6 0 -1.437740 0.801624 1.025180 13 6 0 -3.038173 -0.457748 -0.476159 14 6 0 -0.805409 -2.514198 -0.940380 15 6 0 0.478306 -1.383659 0.866437 16 6 0 -3.968969 -0.907075 0.462168 17 6 0 -3.519361 -0.243086 -1.770074 18 6 0 2.652040 -0.968857 1.055482 19 6 0 -5.304214 -1.134353 0.171263 20 6 0 -4.851055 -0.457121 -2.113407 21 6 0 -3.121534 2.659969 1.389435 22 6 0 2.404127 -1.316503 2.361229 23 6 0 -5.722504 -0.899728 -1.130315 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664989 3.762547 -0.327560 26 6 0 5.114083 -0.524606 1.273150 27 6 0 4.033023 -0.209939 -0.863092 28 6 0 6.325901 -0.140919 0.723252 29 6 0 5.239898 0.175385 -1.424870 30 6 0 6.396332 0.212358 -0.632987 31 6 0 7.644076 0.608568 -1.204823 32 1 0 -1.527242 -2.012061 1.021192 33 1 0 -0.379686 1.026513 1.181827 34 1 0 -1.858867 0.401621 1.947330 35 1 0 -0.152154 -2.101177 -1.710368 36 1 0 -1.796916 -2.678402 -1.369970 37 1 0 -0.404157 -3.480209 -0.623021 38 1 0 -1.071869 1.244836 -1.315719 39 1 0 -2.815575 0.094674 -2.522318 40 1 0 -5.989142 -1.481712 0.935500 41 1 0 -5.210968 -0.286993 -3.121827 42 1 0 -3.534970 2.283551 2.314776 43 1 0 3.087242 -1.361438 3.197303 44 1 0 -2.679225 4.528690 -1.090738 45 1 0 5.081679 -0.795723 2.323100 46 1 0 3.134184 -0.240081 -1.468340 47 1 0 7.219918 -0.113465 1.336943 48 1 0 5.293140 0.448512 -2.473443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076306 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811439 7 N 5.931099 4.755613 6.548632 2.772548 1.351436 8 N 7.156884 5.001774 6.401171 4.786119 2.189809 9 N 9.352730 12.862128 15.805070 9.564147 11.109714 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843440 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200819 6.618299 25 C 7.073231 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717242 12.437770 6.551684 7.704223 27 C 4.977127 8.086880 11.095160 4.947707 6.751923 28 C 6.077595 9.996604 13.545154 7.479635 8.732964 29 C 6.294649 9.449988 12.317837 6.116694 7.901957 30 C 6.767109 10.331475 13.496065 7.297105 8.826204 31 C 8.191692 11.722936 14.757045 8.523697 10.066304 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944506 6.934646 2.537647 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821159 4.586121 7.065071 3.851675 5.940613 38 H 5.208548 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867146 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186278 6.699520 44 H 8.006411 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677881 12.667404 7.033621 7.911639 46 H 4.909590 7.482785 10.182104 4.047929 6.143969 47 H 6.775666 10.845177 14.532697 8.509022 9.614203 48 H 7.118505 9.937700 12.445362 6.287110 8.240319 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.715997 12.702525 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609078 10.452378 1.547258 13 C 4.676024 3.424879 4.416611 11.840962 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317709 4.702752 12.939252 2.577695 17 C 5.504636 3.703807 4.731893 12.236486 2.548745 18 C 1.377602 5.989166 7.753943 6.865817 4.444512 19 C 6.855587 5.240280 5.255444 14.236026 3.867907 20 C 6.839732 4.733350 5.278896 13.589658 3.844831 21 C 6.057666 2.198939 1.324455 12.294766 3.606645 22 C 2.315159 6.471173 7.940738 7.774675 4.816508 23 C 7.399733 5.388399 5.502329 14.508874 4.333005 24 C 2.454786 6.709723 8.604530 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750752 4.127450 26 C 3.746061 7.844692 9.621566 4.833155 6.830242 27 C 2.830684 6.575695 8.653495 4.833759 5.640888 28 C 4.880602 8.714405 10.557786 3.511179 7.934380 29 C 4.216333 7.586737 9.679855 3.511461 6.932316 30 C 5.073881 8.603459 10.589289 2.591980 7.984029 31 C 6.468447 9.739181 11.730277 1.163398 9.302863 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479694 2.160925 34 H 4.072481 3.303534 3.919849 11.136435 2.194391 35 H 2.799429 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768307 37 H 3.257295 6.387228 7.988551 10.135154 3.502384 38 H 3.792715 1.917766 4.052259 9.743613 1.934183 39 H 5.279521 3.546138 4.960092 11.537757 2.710504 40 H 7.586386 6.078180 5.814092 15.073738 4.730559 41 H 7.581718 5.306684 5.862228 14.000036 4.714273 42 H 6.411216 3.228129 2.153158 12.900913 4.016818 43 H 3.359273 7.332961 8.684365 7.746580 5.836443 44 H 7.099096 2.103221 2.150437 11.910537 4.961050 45 H 4.111162 8.216821 9.829394 5.633541 7.108611 46 H 2.449313 5.886187 8.045926 5.652444 4.880035 47 H 5.847182 9.637795 11.398986 3.494314 8.904800 48 H 4.844581 7.763373 9.920057 3.495027 7.270867 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582763 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689302 8.338095 6.625601 4.732210 27 C 5.223746 5.875209 7.086109 5.359665 4.123700 28 C 7.366292 7.826473 9.445891 7.697773 5.979906 29 C 6.586619 7.140432 8.356277 6.634329 5.509398 30 C 7.548870 8.029287 9.459573 7.706729 6.310196 31 C 8.923278 9.353587 10.760039 9.011959 7.720580 32 H 1.094152 2.815111 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836589 8.595469 6.947033 4.864009 46 H 4.570771 5.310865 6.255382 4.579383 3.716537 47 H 8.305816 8.711466 10.422778 8.680761 6.876344 48 H 7.048975 7.594064 8.615175 6.951276 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912169 4.342337 7.250502 5.585156 5.076783 26 C 9.127201 9.158429 2.511253 10.494134 10.525079 27 C 8.140896 7.606722 2.482740 9.439726 8.975033 28 C 10.326640 10.156589 3.780623 11.685512 11.535638 29 C 9.462339 8.776041 3.762771 10.744364 10.134173 30 C 10.482937 9.991064 4.273865 11.805221 11.364135 31 C 11.829575 11.210136 5.702428 13.137337 12.573365 32 H 2.737796 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846317 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923285 9.593643 44 H 5.798492 4.892563 7.953092 6.368145 5.533626 45 H 9.240654 9.541351 2.745902 10.611873 10.883770 46 H 7.390976 6.660384 2.670816 8.642603 8.014191 47 H 11.251055 11.180450 4.655795 12.619624 12.559116 48 H 9.810306 8.867537 4.630082 11.036478 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822907 2.538640 9.811932 0.000000 25 C 2.090977 7.663045 5.632905 7.946338 0.000000 26 C 8.830652 3.025703 11.106258 1.403773 9.025292 27 C 8.031061 3.778098 9.783533 1.403212 7.805818 28 C 9.876376 4.409680 12.213745 2.425948 9.857857 29 C 9.165534 4.960027 11.018933 2.426825 8.749803 30 C 10.033482 5.219238 12.179912 2.803774 9.736769 31 C 11.262184 6.624175 13.451616 4.232355 10.816376 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663228 3.871271 34 H 2.646829 4.614800 5.108140 6.064803 4.137726 35 H 6.410500 4.871158 5.727891 4.901404 6.527615 36 H 6.153628 5.781468 4.316405 6.398548 6.582248 37 H 7.009701 4.633986 5.933046 5.355804 7.593166 38 H 3.677171 5.671238 5.124639 5.634719 3.139006 39 H 4.687874 7.285996 3.372942 7.434719 4.277024 40 H 5.057940 8.515102 2.162728 9.989808 6.336211 41 H 5.779429 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945172 5.175637 8.212554 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223410 8.507914 1.081489 45 H 8.950209 2.727994 11.343159 2.165823 9.370949 46 H 7.463992 4.044412 8.887649 2.147325 7.138124 47 H 10.707022 5.068364 13.198934 3.408810 10.747345 48 H 9.519407 5.902180 11.178826 3.409979 8.883663 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709273 5.018218 6.821883 6.252920 7.061928 34 H 7.066431 6.556435 8.293560 7.862276 8.651137 35 H 6.254615 4.670156 7.192379 5.859903 7.028219 36 H 7.706285 6.351254 8.763593 7.593673 8.719458 37 H 6.540797 5.517324 7.632627 6.772126 7.738334 38 H 6.935356 5.327397 7.797738 6.402659 7.570083 39 H 8.812977 7.053305 9.703392 8.130286 9.404396 40 H 11.149514 10.261391 12.389636 11.593475 12.598810 41 H 11.224035 9.516259 12.161633 10.597832 11.881628 42 H 9.152969 8.578511 10.278511 9.768706 10.564559 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584331 8.219532 10.304761 9.042976 10.060119 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381619 3.252018 0.000000 34 H 10.014231 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046030 2.473907 4.854752 4.877652 1.774137 38 H 8.739842 4.034339 2.600869 3.460905 3.492481 39 H 10.554818 4.319097 4.530185 4.581185 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028012 5.806057 6.602122 6.116136 5.556535 42 H 11.839097 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397667 5.926730 44 H 11.043139 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869375 7.053086 6.735435 46 H 4.596605 5.573740 4.579840 6.083514 3.784478 47 H 2.676157 8.956404 7.686195 9.113848 8.220982 48 H 2.676175 8.048882 6.773186 8.408130 6.060893 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357816 4.701337 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338895 3.663047 4.661386 7.154448 45 H 8.031084 6.780892 7.434449 9.307927 11.178511 46 H 5.501894 4.871638 4.463088 6.051658 9.516049 47 H 9.757540 8.561715 8.811091 10.753992 13.285802 48 H 7.827141 7.163666 6.518267 8.116579 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610420 0.000000 44 H 5.807396 4.167790 9.291558 0.000000 45 H 11.655240 9.150336 2.249899 10.011758 0.000000 46 H 8.507513 8.072070 4.798736 7.528578 4.298429 47 H 13.207485 11.062073 4.700786 11.199834 2.451540 48 H 10.549771 10.209307 6.348170 9.061917 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365310874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1081. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1286 575. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003132 -0.000002142 2 9 0.000000310 -0.000002329 -0.000000740 3 9 -0.000000178 0.000001406 -0.000000206 4 8 -0.000000206 0.000001493 0.000000606 5 7 -0.000000031 -0.000000966 0.000002970 6 7 0.000000076 -0.000000212 -0.000001409 7 7 -0.000000223 0.000000330 0.000003801 8 7 -0.000000125 -0.000001109 0.000005359 9 7 -0.000000315 0.000002447 -0.000000027 10 6 -0.000000043 0.000000056 0.000000125 11 6 0.000000094 -0.000000368 -0.000001701 12 6 0.000000109 -0.000001353 0.000001325 13 6 -0.000000072 0.000000410 -0.000000028 14 6 -0.000000023 0.000001094 -0.000002862 15 6 0.000000151 -0.000001098 -0.000001610 16 6 0.000000126 -0.000000770 -0.000000460 17 6 -0.000000216 0.000001978 0.000000403 18 6 0.000000232 -0.000001207 -0.000001410 19 6 0.000000087 -0.000000492 -0.000000467 20 6 -0.000000293 0.000002344 0.000000268 21 6 0.000000140 -0.000001967 0.000003845 22 6 0.000000397 -0.000002829 -0.000001855 23 6 -0.000000129 0.000001090 -0.000000128 24 6 0.000000115 -0.000000440 -0.000001176 25 6 -0.000000152 0.000000241 0.000005042 26 6 0.000000217 -0.000001343 -0.000001297 27 6 -0.000000111 0.000001239 -0.000000776 28 6 0.000000104 -0.000000613 -0.000001001 29 6 -0.000000222 0.000001980 -0.000000447 30 6 -0.000000118 0.000001066 -0.000000582 31 6 -0.000000183 0.000001833 -0.000000289 32 1 0.000000264 -0.000001358 -0.000002135 33 1 0.000000117 -0.000001497 0.000001435 34 1 0.000000282 -0.000002502 0.000000873 35 1 -0.000000157 0.000002071 -0.000002447 36 1 -0.000000071 0.000001576 -0.000002910 37 1 0.000000074 0.000000720 -0.000004109 38 1 -0.000000250 0.000001538 0.000001800 39 1 -0.000000391 0.000002938 0.000000650 40 1 0.000000207 -0.000001464 -0.000000811 41 1 -0.000000461 0.000003566 0.000000534 42 1 0.000000242 -0.000003024 0.000003437 43 1 0.000000534 -0.000003815 -0.000002032 44 1 -0.000000396 0.000001212 0.000006081 45 1 0.000000395 -0.000002637 -0.000001620 46 1 -0.000000216 0.000001933 -0.000000648 47 1 0.000000204 -0.000001321 -0.000001104 48 1 -0.000000394 0.000003280 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000014 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 16 17 18 19 20 21 22 23 24 25 26 27 28 115 Trust test= 0.00D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00235 0.00309 0.00337 0.00464 Eigenvalues --- 0.00569 0.00988 0.01207 0.01452 0.01516 Eigenvalues --- 0.01797 0.01855 0.01918 0.02055 0.02066 Eigenvalues --- 0.02126 0.02132 0.02160 0.02165 0.02178 Eigenvalues --- 0.02188 0.02196 0.02206 0.02217 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02451 Eigenvalues --- 0.02507 0.02782 0.02968 0.03869 0.04244 Eigenvalues --- 0.04807 0.04963 0.05311 0.05542 0.05603 Eigenvalues --- 0.05685 0.05927 0.06188 0.06529 0.06936 Eigenvalues --- 0.07694 0.08109 0.08886 0.09277 0.12359 Eigenvalues --- 0.13476 0.14156 0.15155 0.15960 0.16000 Eigenvalues --- 0.16005 0.16010 0.16020 0.16041 0.16053 Eigenvalues --- 0.16111 0.16127 0.16353 0.16596 0.17506 Eigenvalues --- 0.18232 0.18569 0.20192 0.20590 0.22084 Eigenvalues --- 0.22511 0.22852 0.23134 0.23721 0.23984 Eigenvalues --- 0.24263 0.24403 0.24828 0.24976 0.25026 Eigenvalues --- 0.25341 0.25816 0.25866 0.26428 0.27013 Eigenvalues --- 0.28378 0.29427 0.30269 0.31166 0.31879 Eigenvalues --- 0.32443 0.33246 0.33755 0.34349 0.34455 Eigenvalues --- 0.34543 0.34556 0.34769 0.34900 0.35238 Eigenvalues --- 0.35410 0.35459 0.35484 0.35519 0.35546 Eigenvalues --- 0.35608 0.35721 0.35926 0.36103 0.36190 Eigenvalues --- 0.38669 0.41034 0.41626 0.41940 0.42507 Eigenvalues --- 0.42976 0.43594 0.43783 0.45760 0.46122 Eigenvalues --- 0.46888 0.47104 0.47289 0.47576 0.47907 Eigenvalues --- 0.48047 0.48655 0.50161 0.51752 0.52493 Eigenvalues --- 0.53419 0.55444 0.55494 0.56954 0.61018 Eigenvalues --- 0.61647 0.65081 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.55218746D-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= 3.67275258D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 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1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 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0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.188666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715068 2.562902 2 9 0 -3.569142 -1.141875 1.732323 3 9 0 -7.010476 -1.112018 -1.437604 4 8 0 -0.873477 0.289510 -1.258833 5 7 0 -2.130143 2.040755 0.730023 6 7 0 1.550128 -1.017931 0.230150 7 7 0 -1.822756 2.742856 -0.383057 8 7 0 -3.484039 3.761751 0.750011 9 7 0 8.660224 0.931299 -1.670412 10 6 0 -1.561190 -0.210103 -0.138949 11 6 0 -0.886814 -1.562562 0.256364 12 6 0 -1.437731 0.801623 1.025171 13 6 0 -3.038174 -0.457750 -0.476158 14 6 0 -0.805415 -2.514208 -0.940378 15 6 0 0.478304 -1.383669 0.866437 16 6 0 -3.968969 -0.907068 0.462175 17 6 0 -3.519364 -0.243094 -1.770073 18 6 0 2.652037 -0.968866 1.055483 19 6 0 -5.304216 -1.134342 0.171274 20 6 0 -4.851060 -0.457126 -2.113401 21 6 0 -3.121514 2.659977 1.389425 22 6 0 2.404126 -1.316523 2.361227 23 6 0 -5.722508 -0.899723 -1.130304 24 6 0 3.948660 -0.565587 0.491682 25 6 0 -2.664973 3.762544 -0.327579 26 6 0 5.114083 -0.524626 1.273149 27 6 0 4.033013 -0.209913 -0.863082 28 6 0 6.325899 -0.140930 0.723253 29 6 0 5.239886 0.175422 -1.424857 30 6 0 6.396324 0.212376 -0.632980 31 6 0 7.644066 0.608597 -1.204813 32 1 0 -1.527246 -2.012064 1.021193 33 1 0 -0.379675 1.026508 1.181813 34 1 0 -1.858856 0.401626 1.947324 35 1 0 -0.152157 -2.101192 -1.710367 36 1 0 -1.796921 -2.678411 -1.369968 37 1 0 -0.404166 -3.480221 -0.623015 38 1 0 -1.071866 1.244822 -1.315732 39 1 0 -2.815579 0.094657 -2.522321 40 1 0 -5.989143 -1.481693 0.935515 41 1 0 -5.210975 -0.287003 -3.121821 42 1 0 -3.534947 2.283567 2.314770 43 1 0 3.087241 -1.361462 3.197301 44 1 0 -2.679210 4.528683 -1.090761 45 1 0 5.081684 -0.795767 2.323092 46 1 0 3.134171 -0.240040 -1.468326 47 1 0 7.219919 -0.113491 1.336939 48 1 0 5.293124 0.448571 -2.473425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611317 4.273463 6.297539 0.000000 5 N 5.076318 3.633793 6.201309 2.932851 0.000000 6 N 2.562360 5.336554 8.722052 3.130548 4.811427 7 N 5.931112 4.755610 6.548630 2.772547 1.351436 8 N 7.156895 5.001772 6.401175 4.786120 2.189808 9 N 9.352730 12.862117 15.805068 9.564138 11.109681 10 C 3.861740 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672967 2.969875 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919233 14 C 3.916031 4.082257 6.380921 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229521 1.352136 3.591926 3.738413 3.484635 17 C 6.259464 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260281 9.979987 4.401002 5.659770 19 C 6.536644 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136292 4.661315 21 C 5.959665 3.843440 6.110979 4.205479 1.342037 22 C 1.712012 6.008823 10.154195 5.140706 5.872967 23 C 7.497744 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641247 11.141068 5.200817 6.618284 25 C 7.073244 5.395743 6.623965 4.017294 2.090244 26 C 4.702503 8.717238 12.437770 6.551688 7.704218 27 C 4.977126 8.086869 11.095158 4.947695 6.751887 28 C 6.077595 9.996597 13.545155 7.479636 8.732952 29 C 6.294649 9.449975 12.317834 6.116681 7.901918 30 C 6.767109 10.331465 13.496063 7.297099 8.826177 31 C 8.191692 11.722925 14.757043 8.523689 10.066272 32 H 2.767191 2.330724 6.076313 3.305022 4.107750 33 H 3.271544 3.895849 7.443263 2.596875 2.072909 34 H 3.416551 2.313806 6.347286 3.356036 2.059651 35 H 4.384786 4.944511 6.934652 2.537645 5.198428 36 H 4.784296 3.889205 5.444200 3.110250 5.176053 37 H 3.821150 4.586126 7.065074 3.851673 5.940613 38 H 5.208559 4.606880 6.390355 0.977352 2.436919 39 H 6.469776 4.494314 4.497759 2.325109 3.851604 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454052 42 H 5.867154 3.474776 6.139187 4.881631 2.131632 43 H 2.446142 6.819225 11.113436 6.186285 6.699526 44 H 8.006425 6.396641 7.120230 4.610803 3.131536 45 H 4.433273 8.677880 12.667407 7.033631 7.911649 46 H 4.909589 7.482772 10.182100 4.047908 6.143921 47 H 6.775667 10.845172 14.532698 8.509025 9.614198 48 H 7.118504 9.937685 12.445358 6.287090 8.240268 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961211 2.254297 0.000000 9 N 7.613481 10.715964 12.702481 0.000000 10 C 3.235601 2.974554 4.501469 10.398340 0.000000 11 C 2.497198 4.452131 5.944542 10.053743 1.562114 12 C 3.587497 2.428937 3.609079 10.452353 1.547258 13 C 4.676022 3.424877 4.416614 11.840955 1.535096 14 C 3.026146 5.383522 7.029944 10.099643 2.553896 15 C 1.299012 4.887158 6.495311 8.873471 2.558826 16 C 5.525084 4.317707 4.702753 12.939243 2.577695 17 C 5.504635 3.703807 4.731898 12.236482 2.548745 18 C 1.377602 5.989162 7.753934 6.865817 4.444510 19 C 6.855585 5.240277 5.255446 14.236019 3.867907 20 C 6.839732 4.733349 5.278901 13.589656 3.844831 21 C 6.057654 2.198939 1.324455 12.294725 3.606647 22 C 2.315159 6.471181 7.940741 7.774676 4.816510 23 C 7.399732 5.388397 5.502333 14.508870 4.333005 24 C 2.454786 6.709710 8.604511 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750711 4.127450 26 C 3.746061 7.844692 9.621559 4.833155 6.830242 27 C 2.830683 6.575659 8.653453 4.833759 5.640875 28 C 4.880602 8.714397 10.557770 3.511179 7.934377 29 C 4.216332 7.586697 9.679808 3.511461 6.932302 30 C 5.073881 8.603434 10.589254 2.591980 7.984020 31 C 6.468446 9.739151 11.730236 1.163398 9.302853 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968086 2.734438 4.159938 9.479664 2.160925 34 H 4.072469 3.303534 3.919849 11.136409 2.194391 35 H 2.799434 5.293151 7.178370 9.319638 2.833892 36 H 4.064518 5.510425 6.986871 11.066714 2.768306 37 H 3.257303 6.387226 7.988553 10.135172 3.502384 38 H 3.792711 1.917765 4.052259 9.743596 1.934183 39 H 5.279521 3.546139 4.960098 11.537754 2.710504 40 H 7.586384 6.078177 5.814092 15.073730 4.730559 41 H 7.581719 5.306684 5.862235 14.000035 4.714273 42 H 6.411202 3.228129 2.153158 12.900871 4.016820 43 H 3.359273 7.332971 8.684369 7.746581 5.836446 44 H 7.099087 2.103221 2.150437 11.910496 4.961049 45 H 4.111163 8.216836 9.829403 5.633541 7.108616 46 H 2.449312 5.886136 8.045872 5.652445 4.880016 47 H 5.847182 9.637795 11.398978 3.494314 8.904799 48 H 4.844581 7.763319 9.919995 3.495027 7.270849 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815511 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456653 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835185 5.829489 20 C 4.749001 4.804778 2.442769 4.687730 6.175761 21 C 4.909944 2.534026 3.634222 6.128988 5.439051 22 C 3.914240 4.586006 6.197327 4.757751 2.438790 23 C 5.074065 5.089201 2.798017 5.178845 6.532323 24 C 4.942787 5.582749 7.054374 5.333774 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147306 26 C 6.174296 6.689297 8.338095 6.625601 4.732210 27 C 5.223746 5.875180 7.086100 5.359677 4.123699 28 C 7.366292 7.826462 9.445889 7.697776 5.979906 29 C 6.586619 7.140402 8.356268 6.634342 5.509397 30 C 7.548870 8.029265 9.459567 7.706737 6.310196 31 C 8.923278 9.353563 10.760032 9.011968 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133355 35 H 2.167457 4.190728 3.543059 1.090968 2.748133 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787109 3.751513 39 H 3.766643 3.870783 2.131076 3.653695 4.951645 40 H 5.147966 5.092831 3.427755 5.608574 6.468559 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103171 2.873593 3.943461 6.408196 5.626052 43 H 4.947997 5.465571 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036975 7.289447 6.982580 45 H 6.362571 6.836595 8.595473 6.947029 4.864009 46 H 4.570771 5.310827 6.255369 4.579400 3.716536 47 H 8.305816 8.711461 10.422778 8.680761 6.876344 48 H 7.048974 7.594026 8.615162 6.951292 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781770 4.309122 6.827439 4.543670 4.997745 22 C 6.662611 7.301207 1.373788 8.015461 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925044 7.809668 1.470285 9.275875 9.177870 25 C 4.912168 4.342339 7.250497 5.585154 5.076786 26 C 9.127199 9.158431 2.511254 10.494133 10.525081 27 C 8.140887 7.606716 2.482740 9.439719 8.975030 28 C 10.326637 10.156590 3.780624 11.685509 11.535640 29 C 9.462329 8.776035 3.762771 10.744357 10.134169 30 C 10.482929 9.991061 4.273865 11.805215 11.364133 31 C 11.829567 11.210133 5.702428 13.137331 12.573363 32 H 2.737796 3.858621 4.307650 3.969667 4.826100 33 H 4.140003 4.492568 3.631633 5.471888 5.749164 34 H 2.893254 4.122134 4.798103 4.169418 5.116661 35 H 4.551254 3.846320 4.098243 5.569477 4.994504 36 H 3.348461 3.009594 5.347765 4.130459 3.848968 37 H 4.528418 4.636722 4.297050 5.490403 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657216 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714921 4.803145 7.102316 4.405337 5.371429 43 H 7.581391 8.341030 2.220567 8.923283 9.593644 44 H 5.798490 4.892564 7.953088 6.368143 5.533626 45 H 9.240656 9.541356 2.745902 10.611874 10.883775 46 H 7.390964 6.660375 2.670815 8.642594 8.014185 47 H 11.251053 11.180453 4.655795 12.619623 12.559119 48 H 9.810293 8.867528 4.630082 11.036469 10.190896 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077959 8.854755 0.000000 24 C 7.822888 2.538640 9.811930 0.000000 25 C 2.090977 7.663051 5.632905 7.946323 0.000000 26 C 8.830644 3.025703 11.106258 1.403773 9.025290 27 C 8.031022 3.778098 9.783529 1.403212 7.805779 28 C 9.876359 4.409681 12.213744 2.425948 9.857846 29 C 9.165490 4.960027 11.018928 2.426825 8.749757 30 C 10.033450 5.219239 12.179909 2.803774 9.736738 31 C 11.262147 6.624176 13.451613 4.232355 10.816340 32 H 4.950278 4.211313 4.844219 5.688429 6.038187 33 H 3.198281 3.824965 6.132056 4.663211 3.871271 34 H 2.646829 4.614799 5.108141 6.064787 4.137726 35 H 6.410501 4.871157 5.727897 4.901408 6.527614 36 H 6.153631 5.781466 4.316410 6.398552 6.582248 37 H 7.009702 4.633983 5.933049 5.355813 7.593166 38 H 3.677172 5.671247 5.124639 5.634715 3.139006 39 H 4.687880 7.285999 3.372942 7.434720 4.277028 40 H 5.057941 8.515099 2.162728 9.989804 6.336209 41 H 5.779436 9.439994 2.145514 9.850580 5.539742 42 H 1.081145 6.945170 5.175645 8.212533 3.150593 43 H 7.615053 1.080595 9.826141 2.948870 8.471610 44 H 3.136721 8.480740 6.223409 8.507901 1.081489 45 H 8.950216 2.727996 11.343162 2.165823 9.370963 46 H 7.463942 4.044411 8.887643 2.147325 7.138070 47 H 10.707013 5.068364 13.198934 3.408810 10.747342 48 H 9.519352 5.902180 11.178820 3.409979 8.883601 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078478 7.520793 8.394485 33 H 5.709268 5.018182 6.821870 6.252883 7.061902 34 H 7.066423 6.556408 8.293548 7.862246 8.651115 35 H 6.254615 4.670169 7.192381 5.859916 7.028226 36 H 7.706285 6.351264 8.763595 7.593684 8.719465 37 H 6.540798 5.517346 7.632632 6.772149 7.738348 38 H 6.935360 5.327376 7.797737 6.402635 7.570070 39 H 8.812981 7.053301 9.703395 8.130281 9.404394 40 H 11.149511 10.261384 12.389632 11.593468 12.598804 41 H 11.224038 9.516258 12.161636 10.597830 11.881629 42 H 9.152957 8.578473 10.278491 9.768663 10.564525 43 H 2.917317 4.325188 4.254353 5.325433 5.300759 44 H 9.584331 8.219493 10.304752 9.042930 10.060089 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381591 3.252020 0.000000 34 H 10.014207 2.606450 1.778893 0.000000 35 H 8.269198 3.059450 4.266026 4.749276 0.000000 36 H 9.998197 2.496876 4.716630 4.527128 1.776036 37 H 9.046047 2.473906 4.854751 4.877653 1.774137 38 H 8.739826 4.034339 2.600870 3.460905 3.492479 39 H 10.554816 4.319093 4.530185 4.581187 3.546102 40 H 13.957605 4.494125 6.149623 4.650798 6.438546 41 H 13.028012 5.806053 6.602123 6.116137 5.556539 42 H 11.839059 4.914941 3.580436 2.546762 6.846247 43 H 6.635088 5.143173 4.667344 5.397667 5.926728 44 H 11.043102 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869383 7.053089 6.735430 46 H 4.596605 5.573741 4.579793 6.083480 3.784498 47 H 2.676157 8.956404 7.686189 9.113840 8.220982 48 H 2.676175 8.048883 6.773140 8.408094 6.060910 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822002 0.000000 39 H 3.171039 4.711903 2.412316 0.000000 40 H 4.931745 6.133115 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420222 7.187045 4.508470 5.357823 4.701341 43 H 6.815376 5.592305 6.667710 8.347314 9.354726 44 H 7.266264 8.338894 3.663047 4.661389 7.154445 45 H 8.031081 6.780884 7.434462 9.307935 11.178510 46 H 5.501909 4.871668 4.463054 6.051649 9.516040 47 H 9.757540 8.561715 8.811095 10.753997 13.285799 48 H 7.827156 7.163695 6.518234 8.116570 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242870 0.000000 43 H 10.485521 7.610419 0.000000 44 H 5.807398 4.167790 9.291569 0.000000 45 H 11.655246 9.150338 2.249901 10.011775 0.000000 46 H 8.507509 8.072022 4.798736 7.528524 4.298429 47 H 13.207490 11.062060 4.700787 11.199833 2.451540 48 H 10.549767 10.209253 6.348170 9.061853 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369007386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000396 -0.000003203 -0.000002062 2 9 0.000000322 -0.000002339 -0.000000745 3 9 -0.000000102 0.000001413 -0.000000189 4 8 -0.000000181 0.000001464 0.000000600 5 7 0.000000072 -0.000001179 0.000002981 6 7 0.000000122 -0.000000285 -0.000001296 7 7 -0.000000082 0.000000456 0.000003655 8 7 0.000000063 -0.000001181 0.000005183 9 7 -0.000000256 0.000002457 -0.000000055 10 6 0.000000043 0.000000108 0.000000039 11 6 0.000000138 -0.000000425 -0.000001637 12 6 0.000000142 -0.000001386 0.000001291 13 6 -0.000000004 0.000000432 0.000000045 14 6 -0.000000013 0.000001080 -0.000002866 15 6 0.000000278 -0.000000981 -0.000001710 16 6 0.000000023 -0.000000819 -0.000000337 17 6 -0.000000336 0.000002000 0.000000227 18 6 0.000000111 -0.000001197 -0.000001626 19 6 0.000000097 -0.000000490 -0.000000496 20 6 -0.000000312 0.000002332 0.000000314 21 6 -0.000000098 -0.000001669 0.000003821 22 6 0.000000454 -0.000002759 -0.000001857 23 6 -0.000000154 0.000001090 -0.000000183 24 6 0.000000093 -0.000000438 -0.000001171 25 6 -0.000000418 0.000000262 0.000005301 26 6 0.000000228 -0.000001336 -0.000001292 27 6 -0.000000130 0.000001227 -0.000000730 28 6 0.000000129 -0.000000597 -0.000001026 29 6 -0.000000199 0.000001973 -0.000000431 30 6 -0.000000066 0.000001068 -0.000000613 31 6 -0.000000337 0.000001791 -0.000000219 32 1 0.000000230 -0.000001351 -0.000002126 33 1 0.000000146 -0.000001499 0.000001431 34 1 0.000000248 -0.000002522 0.000000916 35 1 -0.000000154 0.000002080 -0.000002446 36 1 -0.000000085 0.000001577 -0.000002913 37 1 0.000000066 0.000000732 -0.000004106 38 1 -0.000000285 0.000001552 0.000001832 39 1 -0.000000364 0.000002962 0.000000665 40 1 0.000000214 -0.000001471 -0.000000815 41 1 -0.000000449 0.000003569 0.000000557 42 1 0.000000232 -0.000003078 0.000003476 43 1 0.000000558 -0.000003803 -0.000002004 44 1 -0.000000358 0.000001143 0.000006118 45 1 0.000000369 -0.000002626 -0.000001626 46 1 -0.000000198 0.000001922 -0.000000649 47 1 0.000000198 -0.000001312 -0.000001105 48 1 -0.000000393 0.000003256 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006118 RMS 0.000001648 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 0.000000036 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 17 18 19 20 21 22 23 24 25 26 27 28 116 DE= 2.73D-12 DEPred=-1.19D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00038 0.00260 0.00319 0.00332 0.00476 Eigenvalues --- 0.00565 0.00988 0.01204 0.01447 0.01517 Eigenvalues --- 0.01797 0.01858 0.01922 0.02056 0.02066 Eigenvalues --- 0.02126 0.02132 0.02162 0.02166 0.02178 Eigenvalues --- 0.02188 0.02196 0.02205 0.02216 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02452 Eigenvalues --- 0.02508 0.02782 0.02967 0.03869 0.04337 Eigenvalues --- 0.04818 0.04969 0.05314 0.05553 0.05603 Eigenvalues --- 0.05682 0.05905 0.06197 0.06536 0.06963 Eigenvalues --- 0.07672 0.08046 0.08872 0.09276 0.12404 Eigenvalues --- 0.13218 0.14114 0.15114 0.15958 0.15999 Eigenvalues --- 0.16005 0.16011 0.16021 0.16038 0.16048 Eigenvalues --- 0.16096 0.16128 0.16342 0.16625 0.17514 Eigenvalues --- 0.18326 0.18567 0.20282 0.20327 0.22026 Eigenvalues --- 0.22501 0.22855 0.23160 0.23789 0.23933 Eigenvalues --- 0.24264 0.24382 0.24833 0.24976 0.25025 Eigenvalues --- 0.25360 0.25749 0.25852 0.26403 0.27034 Eigenvalues --- 0.28376 0.29432 0.30246 0.31279 0.31582 Eigenvalues --- 0.32407 0.32888 0.33785 0.34353 0.34456 Eigenvalues --- 0.34531 0.34557 0.34772 0.34871 0.35244 Eigenvalues --- 0.35410 0.35450 0.35486 0.35521 0.35552 Eigenvalues --- 0.35604 0.35728 0.35929 0.36068 0.36172 Eigenvalues --- 0.38665 0.41084 0.41322 0.41944 0.42527 Eigenvalues --- 0.42999 0.43614 0.43816 0.45784 0.45908 Eigenvalues --- 0.46895 0.47004 0.47288 0.47569 0.47911 Eigenvalues --- 0.48062 0.48663 0.50316 0.51644 0.52542 Eigenvalues --- 0.53411 0.54799 0.55526 0.56883 0.60869 Eigenvalues --- 0.61648 0.64906 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.39602811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.06799 0.93201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 -0.00000 0.00000 -0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 -0.00000 0.00000 -0.00000 -0.92395 D31 1.24705 -0.00000 -0.00000 0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00000 0.00000 -0.00000 -2.98836 D33 -2.99406 -0.00000 -0.00000 0.00000 -0.00000 -2.99407 D34 -0.82307 -0.00000 -0.00000 0.00000 -0.00000 -0.82307 D35 1.22471 -0.00000 -0.00000 0.00000 -0.00000 1.22471 D36 1.17225 -0.00000 -0.00000 0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00000 0.00000 -0.00000 -2.93994 D38 -0.89216 -0.00000 -0.00000 0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 -0.00000 -0.00000 0.00000 0.00000 1.13011 D48 -3.09917 -0.00000 -0.00000 0.00000 -0.00000 -3.09917 D49 0.04745 -0.00000 -0.00000 0.00000 -0.00000 0.04745 D50 1.12381 -0.00000 -0.00000 0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 -0.00000 0.00000 -0.00000 -2.01276 D52 -0.98902 0.00000 -0.00000 0.00000 -0.00000 -0.98902 D53 2.15760 0.00000 -0.00000 0.00000 -0.00000 2.15760 D54 1.12783 -0.00000 -0.00000 0.00000 -0.00000 1.12783 D55 -0.97539 -0.00000 -0.00000 0.00000 -0.00000 -0.97539 D56 -3.06330 -0.00000 -0.00000 0.00000 -0.00000 -3.06330 D57 -1.07242 0.00000 -0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 0.00000 -0.00000 0.00000 -0.00000 3.10754 D59 1.01964 0.00000 -0.00000 0.00000 -0.00000 1.01964 D60 -3.11780 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.634074D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715062 2.562901 2 9 0 -3.569143 -1.141881 1.732320 3 9 0 -7.010474 -1.112019 -1.437610 4 8 0 -0.873478 0.289517 -1.258829 5 7 0 -2.130149 2.040754 0.730030 6 7 0 1.550129 -1.017930 0.230147 7 7 0 -1.822761 2.742859 -0.383048 8 7 0 -3.484048 3.761747 0.750022 9 7 0 8.660230 0.931282 -1.670416 10 6 0 -1.561190 -0.210100 -0.138948 11 6 0 -0.886813 -1.562559 0.256362 12 6 0 -1.437734 0.801623 1.025175 13 6 0 -3.038174 -0.457749 -0.476158 14 6 0 -0.805413 -2.514203 -0.940382 15 6 0 0.478305 -1.383666 0.866435 16 6 0 -3.968969 -0.907071 0.462172 17 6 0 -3.519363 -0.243089 -1.770073 18 6 0 2.652038 -0.968863 1.055482 19 6 0 -5.304215 -1.134346 0.171270 20 6 0 -4.851058 -0.457122 -2.113403 21 6 0 -3.121521 2.659972 1.389433 22 6 0 2.404126 -1.316516 2.361226 23 6 0 -5.722507 -0.899723 -1.130308 24 6 0 3.948662 -0.565587 0.491680 25 6 0 -2.664980 3.762545 -0.327568 26 6 0 5.114080 -0.524607 1.273152 27 6 0 4.033020 -0.209935 -0.863089 28 6 0 6.325898 -0.140915 0.723256 29 6 0 5.239894 0.175396 -1.424865 30 6 0 6.396328 0.212368 -0.632982 31 6 0 7.644071 0.608584 -1.204816 32 1 0 -1.527244 -2.012064 1.021190 33 1 0 -0.379679 1.026509 1.181819 34 1 0 -1.858860 0.401622 1.947327 35 1 0 -0.152156 -2.101184 -1.710370 36 1 0 -1.796919 -2.678406 -1.369972 37 1 0 -0.404162 -3.480215 -0.623022 38 1 0 -1.071868 1.244829 -1.315726 39 1 0 -2.815578 0.094666 -2.522320 40 1 0 -5.989143 -1.481701 0.935509 41 1 0 -5.210973 -0.286996 -3.121823 42 1 0 -3.534954 2.283558 2.314776 43 1 0 3.087241 -1.361455 3.197300 44 1 0 -2.679218 4.528687 -1.090748 45 1 0 5.081677 -0.795729 2.323101 46 1 0 3.134181 -0.240076 -1.468338 47 1 0 7.219915 -0.113461 1.336947 48 1 0 5.293136 0.448527 -2.473437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076312 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336556 8.722052 3.130549 4.811432 7 N 5.931107 4.755610 6.548630 2.772547 1.351436 8 N 7.156890 5.001772 6.401173 4.786120 2.189808 9 N 9.352730 12.862122 15.805070 9.564144 11.109696 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672963 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916033 4.082255 6.380920 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023839 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259463 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260283 9.979987 4.401002 5.659773 19 C 6.536644 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661314 21 C 5.959660 3.843439 6.110977 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140703 5.872964 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641249 11.141069 5.200819 6.618290 25 C 7.073239 5.395743 6.623963 4.017294 2.090244 26 C 4.702503 8.717237 12.437769 6.551685 7.704214 27 C 4.977127 8.086875 11.095161 4.947705 6.751909 28 C 6.077595 9.996598 13.545154 7.479635 8.732952 29 C 6.294649 9.449982 12.317838 6.116691 7.901941 30 C 6.767109 10.331469 13.496065 7.297103 8.826189 31 C 8.191692 11.722929 14.757045 8.523694 10.066286 32 H 2.767191 2.330724 6.076314 3.305022 4.107749 33 H 3.271538 3.895850 7.443262 2.596874 2.072908 34 H 3.416546 2.313806 6.347286 3.356036 2.059651 35 H 4.384788 4.944510 6.934650 2.537645 5.198428 36 H 4.784298 3.889203 5.444198 3.110251 5.176053 37 H 3.821154 4.586125 7.065073 3.851674 5.940613 38 H 5.208555 4.606880 6.390354 0.977352 2.436919 39 H 6.469775 4.494314 4.497759 2.325109 3.851604 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454051 42 H 5.867150 3.474774 6.139185 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186283 6.699523 44 H 8.006419 6.396641 7.120229 4.610804 3.131536 45 H 4.433272 8.677876 12.667404 7.033623 7.911633 46 H 4.909590 7.482781 10.182105 4.047924 6.143954 47 H 6.775666 10.845171 14.532696 8.509021 9.614191 48 H 7.118504 9.937695 12.445363 6.287104 8.240300 6 7 8 9 10 6 N 0.000000 7 N 5.088805 0.000000 8 N 6.961216 2.254297 0.000000 9 N 7.613482 10.715980 12.702501 0.000000 10 C 3.235603 2.974554 4.501469 10.398345 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587502 2.428937 3.609078 10.452364 1.547258 13 C 4.676023 3.424877 4.416613 11.840959 1.535096 14 C 3.026144 5.383523 7.029943 10.099639 2.553896 15 C 1.299012 4.887159 6.495311 8.873472 2.558826 16 C 5.525085 4.317707 4.702751 12.939248 2.577695 17 C 5.504636 3.703807 4.731896 12.236485 2.548745 18 C 1.377602 5.989164 7.753937 6.865817 4.444511 19 C 6.855586 5.240277 5.255444 14.236023 3.867907 20 C 6.839732 4.733349 5.278899 13.589658 3.844831 21 C 6.057658 2.198939 1.324455 12.294743 3.606646 22 C 2.315159 6.471178 7.940739 7.774675 4.816509 23 C 7.399733 5.388397 5.502331 14.508873 4.333005 24 C 2.454786 6.709716 8.604519 5.395753 5.557205 25 C 6.397745 1.323696 1.353540 11.750731 4.127450 26 C 3.746061 7.844686 9.621554 4.833155 6.830240 27 C 2.830684 6.575683 8.653479 4.833759 5.640884 28 C 4.880602 8.714396 10.557771 3.511179 7.934377 29 C 4.216332 7.586722 9.679836 3.511461 6.932311 30 C 5.073881 8.603446 10.589270 2.591980 7.984024 31 C 6.468447 9.739166 11.730255 1.163398 9.302858 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968092 2.734438 4.159938 9.479677 2.160925 34 H 4.072473 3.303534 3.919849 11.136420 2.194391 35 H 2.799432 5.293152 7.178370 9.319634 2.833892 36 H 4.064516 5.510426 6.986870 11.066710 2.768306 37 H 3.257300 6.387226 7.988552 10.135164 3.502384 38 H 3.792713 1.917765 4.052259 9.743606 1.934183 39 H 5.279521 3.546138 4.960096 11.537757 2.710504 40 H 7.586385 6.078177 5.814091 15.073734 4.730559 41 H 7.581719 5.306683 5.862233 14.000038 4.714273 42 H 6.411207 3.228129 2.153158 12.900889 4.016820 43 H 3.359273 7.332968 8.684367 7.746581 5.836444 44 H 7.099091 2.103221 2.150437 11.910517 4.961049 45 H 4.111163 8.216819 9.829386 5.633541 7.108610 46 H 2.449312 5.886173 8.045910 5.652444 4.880030 47 H 5.847182 9.637787 11.398971 3.494314 8.904797 48 H 4.844581 7.763355 9.920034 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815510 4.490970 17 C 3.574599 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456656 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909944 2.534026 3.634221 6.128987 5.439052 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942788 5.582754 7.054375 5.333773 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689294 8.338093 6.625603 4.732210 27 C 5.223746 5.875197 7.086107 5.359669 4.123700 28 C 7.366292 7.826462 9.445888 7.697777 5.979906 29 C 6.586619 7.140419 8.356274 6.634335 5.509398 30 C 7.548870 8.029274 9.459571 7.706734 6.310196 31 C 8.923278 9.353573 10.760036 9.011964 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236821 3.133356 35 H 2.167457 4.190729 3.543058 1.090968 2.748133 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751513 39 H 3.766643 3.870783 2.131077 3.653695 4.951645 40 H 5.147965 5.092831 3.427755 5.608573 6.468559 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626053 43 H 4.947997 5.465568 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836583 8.595468 6.947035 4.864009 46 H 4.570771 5.310853 6.255379 4.579387 3.716536 47 H 8.305816 8.711456 10.422776 8.680764 6.876344 48 H 7.048974 7.594049 8.615172 6.951282 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309121 6.827442 4.543669 4.997743 22 C 6.662611 7.301206 1.373788 8.015461 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809669 1.470285 9.275877 9.177870 25 C 4.912167 4.342338 7.250499 5.585154 5.076784 26 C 9.127198 9.158429 2.511253 10.494132 10.525079 27 C 8.140893 7.606722 2.482740 9.439724 8.975034 28 C 10.326637 10.156588 3.780624 11.685509 11.535639 29 C 9.462335 8.776040 3.762771 10.744362 10.134174 30 C 10.482933 9.991064 4.273865 11.805218 11.364135 31 C 11.829571 11.210136 5.702428 13.137334 12.573366 32 H 2.737796 3.858621 4.307650 3.969668 4.826101 33 H 4.140003 4.492568 3.631636 5.471888 5.749163 34 H 2.893255 4.122134 4.798106 4.169419 5.116661 35 H 4.551253 3.846319 4.098242 5.569476 4.994503 36 H 3.348459 3.009595 5.347764 4.130457 3.848968 37 H 4.528417 4.636722 4.297048 5.490402 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803143 7.102320 4.405335 5.371427 43 H 7.581391 8.341029 2.220567 8.923283 9.593643 44 H 5.798489 4.892563 7.953091 6.368142 5.533625 45 H 9.240652 9.541351 2.745902 10.611871 10.883770 46 H 7.390973 6.660384 2.670816 8.642602 8.014192 47 H 11.251051 11.180450 4.655795 12.619621 12.559116 48 H 9.810302 8.867536 4.630082 11.036476 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822895 2.538640 9.811931 0.000000 25 C 2.090977 7.663049 5.632904 7.946330 0.000000 26 C 8.830640 3.025703 11.106257 1.403773 9.025284 27 C 8.031045 3.778098 9.783533 1.403212 7.805805 28 C 9.876360 4.409680 12.213744 2.425948 9.857845 29 C 9.165515 4.960028 11.018932 2.426825 8.749785 30 C 10.033464 5.219239 12.179911 2.803774 9.736752 31 C 11.262163 6.624176 13.451615 4.232355 10.816357 32 H 4.950277 4.211313 4.844220 5.688429 6.038187 33 H 3.198282 3.824963 6.132056 4.663217 3.871271 34 H 2.646829 4.614798 5.108141 6.064792 4.137726 35 H 6.410500 4.871158 5.727896 4.901407 6.527614 36 H 6.153630 5.781467 4.316409 6.398551 6.582247 37 H 7.009702 4.633985 5.933048 5.355810 7.593166 38 H 3.677172 5.671244 5.124639 5.634718 3.139006 39 H 4.687878 7.285998 3.372942 7.434721 4.277026 40 H 5.057940 8.515099 2.162728 9.989806 6.336208 41 H 5.779434 9.439993 2.145514 9.850580 5.539740 42 H 1.081145 6.945169 5.175642 8.212541 3.150593 43 H 7.615051 1.080595 9.826141 2.948870 8.471607 44 H 3.136721 8.480737 6.223408 8.507907 1.081489 45 H 8.950200 2.727995 11.343158 2.165823 9.370945 46 H 7.463977 4.044412 8.887650 2.147325 7.138109 47 H 10.707007 5.068364 13.198933 3.408810 10.747334 48 H 9.519386 5.902180 11.178826 3.409979 8.883642 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709264 5.018202 6.821871 6.252903 7.061912 34 H 7.066421 6.556423 8.293548 7.862262 8.651123 35 H 6.254617 4.670161 7.192382 5.859908 7.028223 36 H 7.706287 6.351257 8.763596 7.593677 8.719462 37 H 6.540802 5.517332 7.632634 6.772135 7.738342 38 H 6.935355 5.327392 7.797735 6.402651 7.570078 39 H 8.812978 7.053306 9.703393 8.130286 9.404396 40 H 11.149511 10.261388 12.389632 11.593473 12.598807 41 H 11.224036 9.516261 12.161634 10.597834 11.881630 42 H 9.152954 8.578495 10.278493 9.768686 10.564539 43 H 2.917317 4.325189 4.254352 5.325433 5.300758 44 H 9.584325 8.219519 10.304751 9.042959 10.060104 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381603 3.252020 0.000000 34 H 10.014217 2.606450 1.778893 0.000000 35 H 8.269195 3.059450 4.266027 4.749276 0.000000 36 H 9.998194 2.496876 4.716630 4.527127 1.776036 37 H 9.046040 2.473906 4.854752 4.877653 1.774137 38 H 8.739835 4.034339 2.600869 3.460905 3.492480 39 H 10.554819 4.319094 4.530185 4.581187 3.546102 40 H 13.957608 4.494126 6.149623 4.650798 6.438545 41 H 13.028014 5.806054 6.602123 6.116137 5.556537 42 H 11.839075 4.914940 3.580437 2.546762 6.846247 43 H 6.635087 5.143173 4.667342 5.397665 5.926729 44 H 11.043121 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869369 7.053078 6.735437 46 H 4.596605 5.573740 4.579823 6.083502 3.784483 47 H 2.676157 8.956405 7.686184 9.113837 8.220985 48 H 2.676175 8.048883 6.773167 8.408115 6.060899 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171040 4.711903 2.412315 0.000000 40 H 4.931743 6.133114 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420220 7.187044 4.508470 5.357821 4.701340 43 H 6.815376 5.592307 6.667707 8.347312 9.354727 44 H 7.266264 8.338894 3.663047 4.661387 7.154445 45 H 8.031086 6.780895 7.434451 9.307929 11.178508 46 H 5.501898 4.871646 4.463080 6.051658 9.516047 47 H 9.757543 8.561721 8.811089 10.753993 13.285798 48 H 7.827147 7.163676 6.518257 8.116579 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242867 0.000000 43 H 10.485520 7.610417 0.000000 44 H 5.807396 4.167790 9.291565 0.000000 45 H 11.655241 9.150324 2.249899 10.011756 0.000000 46 H 8.507515 8.072054 4.798736 7.528564 4.298429 47 H 13.207487 11.062055 4.700787 11.199824 2.451540 48 H 10.549773 10.209285 6.348170 9.061896 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367270672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2298 2164. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000415 -0.000003156 -0.000002096 2 9 0.000000315 -0.000002329 -0.000000761 3 9 -0.000000141 0.000001410 -0.000000196 4 8 -0.000000189 0.000001476 0.000000596 5 7 0.000000046 -0.000001087 0.000002931 6 7 0.000000100 -0.000000242 -0.000001330 7 7 -0.000000176 0.000000385 0.000003735 8 7 -0.000000046 -0.000001119 0.000005226 9 7 -0.000000295 0.000002450 -0.000000037 10 6 0.000000013 0.000000101 0.000000073 11 6 0.000000133 -0.000000404 -0.000001649 12 6 0.000000118 -0.000001348 0.000001304 13 6 -0.000000046 0.000000416 0.000000010 14 6 -0.000000016 0.000001084 -0.000002873 15 6 0.000000243 -0.000001046 -0.000001675 16 6 0.000000078 -0.000000802 -0.000000364 17 6 -0.000000289 0.000001989 0.000000298 18 6 0.000000147 -0.000001193 -0.000001552 19 6 0.000000099 -0.000000490 -0.000000474 20 6 -0.000000300 0.000002337 0.000000293 21 6 0.000000035 -0.000001811 0.000003846 22 6 0.000000447 -0.000002805 -0.000001859 23 6 -0.000000143 0.000001095 -0.000000173 24 6 0.000000105 -0.000000435 -0.000001170 25 6 -0.000000270 0.000000239 0.000005215 26 6 0.000000219 -0.000001349 -0.000001293 27 6 -0.000000140 0.000001231 -0.000000732 28 6 0.000000111 -0.000000628 -0.000000959 29 6 -0.000000256 0.000001986 -0.000000463 30 6 -0.000000119 0.000001061 -0.000000589 31 6 -0.000000183 0.000001836 -0.000000288 32 1 0.000000239 -0.000001351 -0.000002128 33 1 0.000000134 -0.000001503 0.000001435 34 1 0.000000262 -0.000002517 0.000000896 35 1 -0.000000157 0.000002076 -0.000002443 36 1 -0.000000080 0.000001577 -0.000002912 37 1 0.000000068 0.000000725 -0.000004104 38 1 -0.000000267 0.000001543 0.000001820 39 1 -0.000000373 0.000002948 0.000000662 40 1 0.000000207 -0.000001466 -0.000000812 41 1 -0.000000455 0.000003564 0.000000548 42 1 0.000000225 -0.000003057 0.000003478 43 1 0.000000556 -0.000003809 -0.000002018 44 1 -0.000000378 0.000001169 0.000006104 45 1 0.000000378 -0.000002655 -0.000001638 46 1 -0.000000201 0.000001947 -0.000000644 47 1 0.000000217 -0.000001333 -0.000001112 48 1 -0.000000391 0.000003289 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000018 Search for a local minimum. Step number 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 18 19 20 21 22 23 24 25 26 27 28 117 DE= -3.64D-12 DEPred=-6.63D-12 R= 5.48D-01 Trust test= 5.48D-01 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00239 0.00312 0.00345 0.00449 Eigenvalues --- 0.00569 0.00986 0.01192 0.01459 0.01514 Eigenvalues --- 0.01796 0.01854 0.01922 0.02055 0.02066 Eigenvalues --- 0.02127 0.02133 0.02160 0.02166 0.02178 Eigenvalues --- 0.02188 0.02196 0.02205 0.02218 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02449 Eigenvalues --- 0.02507 0.02779 0.02966 0.03877 0.04103 Eigenvalues --- 0.04801 0.04943 0.05333 0.05560 0.05603 Eigenvalues --- 0.05687 0.05937 0.06184 0.06503 0.06914 Eigenvalues --- 0.07701 0.08105 0.08896 0.09280 0.12376 Eigenvalues --- 0.13560 0.14168 0.15014 0.15961 0.16000 Eigenvalues --- 0.16007 0.16011 0.16020 0.16043 0.16055 Eigenvalues --- 0.16113 0.16128 0.16342 0.16584 0.17518 Eigenvalues --- 0.18282 0.18564 0.20118 0.20741 0.22081 Eigenvalues --- 0.22512 0.22805 0.23183 0.23767 0.24007 Eigenvalues --- 0.24259 0.24431 0.24829 0.24974 0.25027 Eigenvalues --- 0.25352 0.25821 0.25859 0.26478 0.27041 Eigenvalues --- 0.28376 0.29442 0.30262 0.30848 0.31995 Eigenvalues --- 0.32273 0.33472 0.33955 0.34357 0.34460 Eigenvalues --- 0.34535 0.34556 0.34775 0.34981 0.35249 Eigenvalues --- 0.35410 0.35460 0.35478 0.35520 0.35553 Eigenvalues --- 0.35616 0.35722 0.35927 0.36105 0.36193 Eigenvalues --- 0.38714 0.41107 0.41857 0.41914 0.42485 Eigenvalues --- 0.42909 0.43719 0.43840 0.45726 0.46085 Eigenvalues --- 0.46873 0.47182 0.47288 0.47570 0.47885 Eigenvalues --- 0.48020 0.48679 0.50191 0.51827 0.52530 Eigenvalues --- 0.53447 0.55475 0.55580 0.56922 0.60986 Eigenvalues --- 0.61626 0.65170 1.26551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-7.15818048D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56030 0.43970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 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0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.329586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715046 2.562907 2 9 0 -3.569145 -1.141887 1.732317 3 9 0 -7.010469 -1.112028 -1.437621 4 8 0 -0.873476 0.289523 -1.258823 5 7 0 -2.130157 2.040755 0.730034 6 7 0 1.550131 -1.017927 0.230149 7 7 0 -1.822765 2.742863 -0.383041 8 7 0 -3.484061 3.761745 0.750021 9 7 0 8.660234 0.931263 -1.670426 10 6 0 -1.561191 -0.210097 -0.138944 11 6 0 -0.886811 -1.562555 0.256366 12 6 0 -1.437741 0.801625 1.025180 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805410 -2.514199 -0.940377 15 6 0 0.478306 -1.383659 0.866439 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519360 -0.243087 -1.770074 18 6 0 2.652040 -0.968857 1.055483 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851054 -0.457123 -2.113407 21 6 0 -3.121535 2.659969 1.389432 22 6 0 2.404127 -1.316502 2.361230 23 6 0 -5.722503 -0.899729 -1.130316 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664988 3.762547 -0.327563 26 6 0 5.114085 -0.524615 1.273148 27 6 0 4.033020 -0.209930 -0.863089 28 6 0 6.325903 -0.140928 0.723249 29 6 0 5.239895 0.175396 -1.424868 30 6 0 6.396331 0.212358 -0.632988 31 6 0 7.644075 0.608570 -1.204824 32 1 0 -1.527242 -2.012060 1.021195 33 1 0 -0.379686 1.026514 1.181828 34 1 0 -1.858868 0.401623 1.947330 35 1 0 -0.152154 -2.101179 -1.710366 36 1 0 -1.796916 -2.678404 -1.369967 37 1 0 -0.404157 -3.480210 -0.623016 38 1 0 -1.071868 1.244835 -1.315719 39 1 0 -2.815574 0.094672 -2.522318 40 1 0 -5.989142 -1.481712 0.935499 41 1 0 -5.210967 -0.286995 -3.121827 42 1 0 -3.534972 2.283552 2.314772 43 1 0 3.087243 -1.361436 3.197304 44 1 0 -2.679223 4.528690 -1.090742 45 1 0 5.081684 -0.795742 2.323095 46 1 0 3.134180 -0.240064 -1.468335 47 1 0 7.219922 -0.113482 1.336937 48 1 0 5.293135 0.448529 -2.473439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076307 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811439 7 N 5.931099 4.755614 6.548633 2.772548 1.351436 8 N 7.156885 5.001774 6.401171 4.786119 2.189809 9 N 9.352730 12.862128 15.805068 9.564146 11.109713 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672958 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959657 3.843441 6.110974 4.205477 1.342037 22 C 1.712012 6.008828 10.154196 5.140699 5.872964 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141068 5.200818 6.618300 25 C 7.073232 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717244 12.437771 6.551686 7.704228 27 C 4.977126 8.086878 11.095158 4.947703 6.751916 28 C 6.077595 9.996605 13.545155 7.479636 8.732968 29 C 6.294649 9.449986 12.317834 6.116690 7.901951 30 C 6.767109 10.331475 13.496064 7.297104 8.826203 31 C 8.191692 11.722935 14.757043 8.523696 10.066302 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944505 6.934645 2.537647 5.198429 36 H 4.784300 3.889196 5.444194 3.110255 5.176052 37 H 3.821158 4.586120 7.065071 3.851675 5.940613 38 H 5.208548 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867148 3.474775 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113439 6.186277 6.699521 44 H 8.006412 6.396645 7.120233 4.610803 3.131536 45 H 4.433272 8.677885 12.667407 7.033624 7.911650 46 H 4.909590 7.482782 10.182100 4.047921 6.143957 47 H 6.775667 10.845180 14.532698 8.509024 9.614210 48 H 7.118504 9.937697 12.445358 6.287104 8.240308 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.715994 12.702524 0.000000 10 C 3.235605 2.974555 4.501468 10.398349 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609079 10.452378 1.547258 13 C 4.676024 3.424880 4.416611 11.840961 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939251 2.577695 17 C 5.504635 3.703808 4.731892 12.236484 2.548745 18 C 1.377602 5.989165 7.753944 6.865817 4.444512 19 C 6.855586 5.240281 5.255444 14.236025 3.867907 20 C 6.839731 4.733351 5.278895 13.589656 3.844831 21 C 6.057667 2.198939 1.324455 12.294765 3.606645 22 C 2.315159 6.471174 7.940740 7.774675 4.816508 23 C 7.399732 5.388400 5.502329 14.508872 4.333005 24 C 2.454786 6.709722 8.604530 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750749 4.127450 26 C 3.746061 7.844697 9.621573 4.833155 6.830244 27 C 2.830684 6.575687 8.653487 4.833759 5.640885 28 C 4.880602 8.714409 10.557792 3.511179 7.934381 29 C 4.216332 7.586729 9.679848 3.511461 6.932313 30 C 5.073881 8.603457 10.589288 2.591980 7.984028 31 C 6.468447 9.739179 11.730275 1.163398 9.302862 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968101 2.734437 4.159939 9.479693 2.160925 34 H 4.072482 3.303534 3.919849 11.136435 2.194391 35 H 2.799429 5.293154 7.178369 9.319629 2.833892 36 H 4.064514 5.510429 6.986868 11.066705 2.768307 37 H 3.257295 6.387228 7.988551 10.135155 3.502384 38 H 3.792714 1.917766 4.052258 9.743611 1.934182 39 H 5.279520 3.546137 4.960090 11.537755 2.710504 40 H 7.586386 6.078181 5.814092 15.073737 4.730559 41 H 7.581718 5.306684 5.862227 14.000033 4.714273 42 H 6.411216 3.228129 2.153158 12.900913 4.016818 43 H 3.359273 7.332961 8.684366 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910533 4.961050 45 H 4.111162 8.216831 9.829407 5.633541 7.108614 46 H 2.449312 5.886172 8.045912 5.652444 4.880029 47 H 5.847182 9.637802 11.398996 3.494314 8.904802 48 H 4.844581 7.763361 9.920044 3.495027 7.270862 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582763 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689306 8.338096 6.625598 4.732210 27 C 5.223746 5.875204 7.086106 5.359667 4.123699 28 C 7.366292 7.826476 9.445892 7.697771 5.979906 29 C 6.586619 7.140428 8.356274 6.634331 5.509397 30 C 7.548870 8.029286 9.459572 7.706729 6.310196 31 C 8.923278 9.353586 10.760038 9.011959 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836597 8.595472 6.947029 4.864009 46 H 4.570771 5.310856 6.255377 4.579387 3.716536 47 H 8.305816 8.711472 10.422780 8.680758 6.876344 48 H 7.048974 7.594057 8.615171 6.951279 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827450 4.543667 4.997738 22 C 6.662613 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809668 1.470285 9.275878 9.177869 25 C 4.912170 4.342337 7.250502 5.585157 5.076783 26 C 9.127203 9.158430 2.511253 10.494136 10.525080 27 C 8.140893 7.606719 2.482739 9.439724 8.975030 28 C 10.326642 10.156589 3.780624 11.685512 11.535639 29 C 9.462337 8.776038 3.762771 10.744361 10.134170 30 C 10.482936 9.991063 4.273865 11.805220 11.364133 31 C 11.829575 11.210134 5.702428 13.137336 12.573364 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893254 4.122133 4.798114 4.169418 5.116660 35 H 4.551248 3.846316 4.098241 5.569470 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848968 37 H 4.528413 4.636723 4.297045 5.490399 5.579894 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803136 7.102331 4.405330 5.371419 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798493 4.892563 7.953092 6.368147 5.533626 45 H 9.240658 9.541353 2.745902 10.611876 10.883772 46 H 7.390972 6.660379 2.670816 8.642599 8.014186 47 H 11.251057 11.180452 4.655795 12.619626 12.559117 48 H 9.810302 8.867532 4.630082 11.036475 10.190898 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822908 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946337 0.000000 26 C 8.830659 3.025703 11.106259 1.403773 9.025298 27 C 8.031054 3.778098 9.783530 1.403212 7.805810 28 C 9.876382 4.409680 12.213745 2.425948 9.857862 29 C 9.165528 4.960027 11.018930 2.426825 8.749794 30 C 10.033482 5.219238 12.179910 2.803774 9.736767 31 C 11.262183 6.624175 13.451614 4.232355 10.816373 32 H 4.950276 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663229 3.871271 34 H 2.646830 4.614802 5.108140 6.064804 4.137726 35 H 6.410499 4.871158 5.727890 4.901403 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355804 7.593166 38 H 3.677171 5.671238 5.124640 5.634718 3.139005 39 H 4.687872 7.285996 3.372942 7.434718 4.277023 40 H 5.057940 8.515103 2.162728 9.989808 6.336212 41 H 5.779428 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945175 5.175635 8.212556 3.150593 43 H 7.615052 1.080595 9.826143 2.948870 8.471602 44 H 3.136721 8.480733 6.223411 8.507913 1.081489 45 H 8.950222 2.727995 11.343161 2.165823 9.370961 46 H 7.463980 4.044411 8.887645 2.147325 7.138109 47 H 10.707032 5.068364 13.198935 3.408810 10.747353 48 H 9.519397 5.902180 11.178822 3.409979 8.883648 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018212 6.821887 6.252916 7.061928 34 H 7.066436 6.556432 8.293564 7.862272 8.651137 35 H 6.254612 4.670159 7.192377 5.859905 7.028218 36 H 7.706283 6.351255 8.763591 7.593674 8.719458 37 H 6.540793 5.517328 7.632624 6.772130 7.738334 38 H 6.935358 5.327391 7.797739 6.402652 7.570081 39 H 8.812977 7.053302 9.703392 8.130282 9.404394 40 H 11.149516 10.261389 12.389637 11.593473 12.598809 41 H 11.224035 9.516256 12.161633 10.597829 11.881626 42 H 9.152977 8.578506 10.278517 9.768701 10.564560 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584337 8.219522 10.304765 9.042966 10.060116 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381619 3.252018 0.000000 34 H 10.014232 2.606447 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046030 2.473907 4.854753 4.877652 1.774137 38 H 8.739839 4.034339 2.600869 3.460905 3.492481 39 H 10.554816 4.319097 4.530184 4.581185 3.546102 40 H 13.957610 4.494126 6.149624 4.650798 6.438539 41 H 13.028010 5.806058 6.602122 6.116136 5.556534 42 H 11.839098 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397668 5.926730 44 H 11.043136 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844872 5.869384 7.053094 6.735431 46 H 4.596605 5.573740 4.579829 6.083507 3.784483 47 H 2.676157 8.956404 7.686202 9.113854 8.220979 48 H 2.676175 8.048882 6.773178 8.408124 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412316 0.000000 40 H 4.931735 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498597 4.300559 42 H 6.420214 7.187041 4.508468 5.357814 4.701336 43 H 6.815378 5.592310 6.667700 8.347309 9.354731 44 H 7.266266 8.338895 3.663046 4.661385 7.154450 45 H 8.031081 6.780885 7.434455 9.307929 11.178514 46 H 5.501898 4.871646 4.463077 6.051653 9.516045 47 H 9.757537 8.561709 8.811095 10.753993 13.285804 48 H 7.827144 7.163672 6.518257 8.116574 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807396 4.167790 9.291558 0.000000 45 H 11.655242 9.150349 2.249899 10.011769 0.000000 46 H 8.507509 8.072059 4.798736 7.528562 4.298429 47 H 13.207486 11.062083 4.700787 11.199842 2.451540 48 H 10.549766 10.209298 6.348170 9.061901 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365621551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2983 292. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003141 -0.000002130 2 9 0.000000307 -0.000002321 -0.000000757 3 9 -0.000000183 0.000001404 -0.000000205 4 8 -0.000000209 0.000001481 0.000000595 5 7 0.000000011 -0.000000962 0.000002912 6 7 0.000000042 -0.000000225 -0.000001324 7 7 -0.000000250 0.000000288 0.000003848 8 7 -0.000000139 -0.000001056 0.000005305 9 7 -0.000000381 0.000002427 0.000000002 10 6 -0.000000041 0.000000053 0.000000154 11 6 0.000000087 -0.000000363 -0.000001668 12 6 0.000000087 -0.000001327 0.000001352 13 6 -0.000000081 0.000000406 -0.000000047 14 6 -0.000000020 0.000001092 -0.000002869 15 6 0.000000208 -0.000001082 -0.000001682 16 6 0.000000127 -0.000000774 -0.000000449 17 6 -0.000000202 0.000001970 0.000000418 18 6 0.000000206 -0.000001196 -0.000001496 19 6 0.000000107 -0.000000491 -0.000000455 20 6 -0.000000295 0.000002346 0.000000266 21 6 0.000000177 -0.000002015 0.000003883 22 6 0.000000452 -0.000002822 -0.000001864 23 6 -0.000000137 0.000001099 -0.000000133 24 6 0.000000128 -0.000000442 -0.000001148 25 6 -0.000000154 0.000000236 0.000005074 26 6 0.000000145 -0.000001353 -0.000001313 27 6 -0.000000145 0.000001220 -0.000000743 28 6 0.000000075 -0.000000665 -0.000000788 29 6 -0.000000415 0.000001962 -0.000000553 30 6 -0.000000230 0.000001034 -0.000000529 31 6 0.000000182 0.000001949 -0.000000454 32 1 0.000000268 -0.000001353 -0.000002148 33 1 0.000000099 -0.000001495 0.000001436 34 1 0.000000291 -0.000002491 0.000000860 35 1 -0.000000157 0.000002069 -0.000002449 36 1 -0.000000070 0.000001575 -0.000002910 37 1 0.000000072 0.000000722 -0.000004111 38 1 -0.000000245 0.000001545 0.000001781 39 1 -0.000000390 0.000002932 0.000000650 40 1 0.000000202 -0.000001463 -0.000000811 41 1 -0.000000463 0.000003567 0.000000526 42 1 0.000000236 -0.000003022 0.000003455 43 1 0.000000544 -0.000003821 -0.000002014 44 1 -0.000000396 0.000001215 0.000006071 45 1 0.000000406 -0.000002622 -0.000001626 46 1 -0.000000186 0.000001929 -0.000000644 47 1 0.000000239 -0.000001304 -0.000001102 48 1 -0.000000367 0.000003286 -0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006071 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000036 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 19 20 21 22 23 24 25 26 27 28 118 DE= 2.36D-11 DEPred=-1.33D-12 R=-1.78D+01 Trust test=-1.78D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00234 0.00303 0.00341 0.00474 Eigenvalues --- 0.00568 0.00987 0.01208 0.01450 0.01517 Eigenvalues --- 0.01798 0.01858 0.01917 0.02055 0.02067 Eigenvalues --- 0.02126 0.02132 0.02160 0.02166 0.02178 Eigenvalues --- 0.02188 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02289 0.02451 Eigenvalues --- 0.02507 0.02784 0.02967 0.03858 0.04287 Eigenvalues --- 0.04825 0.04965 0.05326 0.05572 0.05606 Eigenvalues --- 0.05683 0.05923 0.06195 0.06532 0.06993 Eigenvalues --- 0.07695 0.08107 0.08887 0.09291 0.12387 Eigenvalues --- 0.13401 0.14207 0.15216 0.15954 0.16000 Eigenvalues --- 0.16004 0.16011 0.16021 0.16042 0.16063 Eigenvalues --- 0.16113 0.16129 0.16371 0.16604 0.17527 Eigenvalues --- 0.18297 0.18564 0.20297 0.20540 0.22077 Eigenvalues --- 0.22516 0.22866 0.23120 0.23711 0.23956 Eigenvalues --- 0.24264 0.24396 0.24825 0.24974 0.25027 Eigenvalues --- 0.25374 0.25799 0.25857 0.26366 0.27017 Eigenvalues --- 0.28378 0.29427 0.30251 0.31237 0.31803 Eigenvalues --- 0.32477 0.33033 0.33722 0.34401 0.34460 Eigenvalues --- 0.34548 0.34559 0.34767 0.34895 0.35268 Eigenvalues --- 0.35410 0.35441 0.35486 0.35521 0.35544 Eigenvalues --- 0.35605 0.35732 0.35933 0.36089 0.36189 Eigenvalues --- 0.38613 0.41123 0.41792 0.42063 0.42535 Eigenvalues --- 0.42960 0.43674 0.43854 0.45782 0.46140 Eigenvalues --- 0.46847 0.47003 0.47276 0.47579 0.47925 Eigenvalues --- 0.48076 0.48722 0.50170 0.51766 0.52545 Eigenvalues --- 0.53349 0.54774 0.55531 0.56818 0.60880 Eigenvalues --- 0.61657 0.65056 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.33019452D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65231 0.34769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.718681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715071 2.562900 2 9 0 -3.569142 -1.141876 1.732322 3 9 0 -7.010477 -1.112016 -1.437604 4 8 0 -0.873477 0.289511 -1.258833 5 7 0 -2.130143 2.040754 0.730025 6 7 0 1.550128 -1.017932 0.230148 7 7 0 -1.822756 2.742856 -0.383055 8 7 0 -3.484038 3.761751 0.750016 9 7 0 8.660225 0.931298 -1.670412 10 6 0 -1.561190 -0.210103 -0.138949 11 6 0 -0.886814 -1.562563 0.256362 12 6 0 -1.437731 0.801622 1.025172 13 6 0 -3.038174 -0.457750 -0.476158 14 6 0 -0.805415 -2.514208 -0.940381 15 6 0 0.478304 -1.383670 0.866435 16 6 0 -3.968969 -0.907069 0.462174 17 6 0 -3.519365 -0.243093 -1.770073 18 6 0 2.652037 -0.968867 1.055482 19 6 0 -5.304216 -1.134342 0.171274 20 6 0 -4.851060 -0.457124 -2.113401 21 6 0 -3.121513 2.659976 1.389429 22 6 0 2.404125 -1.316524 2.361226 23 6 0 -5.722508 -0.899721 -1.130304 24 6 0 3.948660 -0.565587 0.491681 25 6 0 -2.664973 3.762544 -0.327575 26 6 0 5.114080 -0.524614 1.273151 27 6 0 4.033016 -0.209925 -0.863085 28 6 0 6.325896 -0.140918 0.723256 29 6 0 5.239889 0.175410 -1.424861 30 6 0 6.396325 0.212375 -0.632979 31 6 0 7.644067 0.608596 -1.204812 32 1 0 -1.527246 -2.012065 1.021190 33 1 0 -0.379675 1.026506 1.181814 34 1 0 -1.858856 0.401624 1.947324 35 1 0 -0.152157 -2.101191 -1.710369 36 1 0 -1.796922 -2.678409 -1.369971 37 1 0 -0.404167 -3.480221 -0.623019 38 1 0 -1.071867 1.244823 -1.315731 39 1 0 -2.815580 0.094660 -2.522321 40 1 0 -5.989144 -1.481693 0.935515 41 1 0 -5.210976 -0.286999 -3.121821 42 1 0 -3.534945 2.283565 2.314774 43 1 0 3.087241 -1.361464 3.197299 44 1 0 -2.679210 4.528684 -1.090756 45 1 0 5.081679 -0.795745 2.323098 46 1 0 3.134176 -0.240061 -1.468333 47 1 0 7.219914 -0.113469 1.336946 48 1 0 5.293129 0.448549 -2.473431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611317 4.273463 6.297539 0.000000 5 N 5.076317 3.633793 6.201309 2.932851 0.000000 6 N 2.562360 5.336554 8.722052 3.130548 4.811427 7 N 5.931111 4.755610 6.548630 2.772547 1.351436 8 N 7.156894 5.001772 6.401176 4.786121 2.189809 9 N 9.352731 12.862117 15.805069 9.564140 11.109682 10 C 3.861739 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672966 2.969875 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919233 14 C 3.916031 4.082257 6.380922 2.822566 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259463 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260281 9.979987 4.401002 5.659769 19 C 6.536644 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661315 21 C 5.959664 3.843440 6.110980 4.205479 1.342037 22 C 1.712012 6.008822 10.154194 5.140705 5.872965 23 C 7.497743 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641247 11.141068 5.200817 6.618283 25 C 7.073243 5.395742 6.623964 4.017295 2.090244 26 C 4.702503 8.717235 12.437769 6.551685 7.704211 27 C 4.977126 8.086871 11.095160 4.947699 6.751895 28 C 6.077595 9.996595 13.545154 7.479634 8.732946 29 C 6.294649 9.449978 12.317836 6.116685 7.901925 30 C 6.767109 10.331465 13.496064 7.297100 8.826177 31 C 8.191693 11.722925 14.757044 8.523691 10.066273 32 H 2.767191 2.330724 6.076313 3.305022 4.107750 33 H 3.271543 3.895849 7.443262 2.596875 2.072908 34 H 3.416549 2.313806 6.347286 3.356036 2.059651 35 H 4.384786 4.944512 6.934653 2.537645 5.198428 36 H 4.784296 3.889206 5.444200 3.110249 5.176052 37 H 3.821151 4.586126 7.065074 3.851673 5.940613 38 H 5.208559 4.606880 6.390354 0.977352 2.436919 39 H 6.469776 4.494314 4.497759 2.325109 3.851605 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454052 42 H 5.867153 3.474776 6.139188 4.881631 2.131632 43 H 2.446142 6.819224 11.113436 6.186285 6.699524 44 H 8.006424 6.396640 7.120230 4.610803 3.131536 45 H 4.433272 8.677876 12.667404 7.033626 7.911636 46 H 4.909590 7.482776 10.182103 4.047916 6.143936 47 H 6.775667 10.845169 14.532696 8.509022 9.614188 48 H 7.118504 9.937689 12.445361 6.287096 8.240280 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961211 2.254297 0.000000 9 N 7.613482 10.715966 12.702482 0.000000 10 C 3.235601 2.974554 4.501470 10.398341 0.000000 11 C 2.497198 4.452131 5.944542 10.053743 1.562114 12 C 3.587497 2.428937 3.609079 10.452353 1.547258 13 C 4.676022 3.424877 4.416615 11.840956 1.535097 14 C 3.026146 5.383522 7.029944 10.099643 2.553896 15 C 1.299012 4.887158 6.495311 8.873472 2.558826 16 C 5.525084 4.317706 4.702753 12.939244 2.577695 17 C 5.504635 3.703807 4.731899 12.236483 2.548745 18 C 1.377602 5.989161 7.753933 6.865817 4.444510 19 C 6.855585 5.240277 5.255446 14.236021 3.867907 20 C 6.839732 4.733349 5.278903 13.589657 3.844831 21 C 6.057653 2.198939 1.324455 12.294726 3.606647 22 C 2.315159 6.471179 7.940739 7.774676 4.816510 23 C 7.399732 5.388396 5.502334 14.508872 4.333005 24 C 2.454786 6.709710 8.604510 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750713 4.127450 26 C 3.746061 7.844684 9.621550 4.833155 6.830239 27 C 2.830684 6.575668 8.653462 4.833759 5.640878 28 C 4.880602 8.714391 10.557762 3.511180 7.934375 29 C 4.216332 7.586705 9.679816 3.511461 6.932305 30 C 5.073881 8.603434 10.589254 2.591980 7.984021 31 C 6.468447 9.739153 11.730237 1.163398 9.302854 32 H 3.329306 4.966740 6.102420 10.940415 2.143396 33 H 2.968086 2.734438 4.159938 9.479665 2.160925 34 H 4.072469 3.303534 3.919849 11.136410 2.194391 35 H 2.799433 5.293151 7.178371 9.319638 2.833892 36 H 4.064518 5.510425 6.986871 11.066714 2.768306 37 H 3.257304 6.387226 7.988553 10.135173 3.502384 38 H 3.792711 1.917765 4.052260 9.743598 1.934183 39 H 5.279521 3.546138 4.960099 11.537755 2.710504 40 H 7.586384 6.078176 5.814093 15.073731 4.730559 41 H 7.581720 5.306684 5.862236 14.000037 4.714273 42 H 6.411202 3.228129 2.153158 12.900872 4.016821 43 H 3.359273 7.332970 8.684367 7.746581 5.836445 44 H 7.099087 2.103221 2.150437 11.910498 4.961049 45 H 4.111163 8.216823 9.829387 5.633541 7.108611 46 H 2.449312 5.886153 8.045889 5.652445 4.880022 47 H 5.847182 9.637784 11.398966 3.494314 8.904796 48 H 4.844581 7.763333 9.920009 3.495028 7.270854 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490970 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456652 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835185 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175761 21 C 4.909944 2.534026 3.634223 6.128988 5.439051 22 C 3.914240 4.586005 6.197327 4.757752 2.438790 23 C 5.074065 5.089201 2.798017 5.178846 6.532323 24 C 4.942787 5.582748 7.054374 5.333775 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174296 6.689291 8.338093 6.625604 4.732210 27 C 5.223746 5.875186 7.086103 5.359674 4.123699 28 C 7.366292 7.826458 9.445887 7.697778 5.979906 29 C 6.586619 7.140407 8.356270 6.634340 5.509397 30 C 7.548870 8.029265 9.459568 7.706737 6.310196 31 C 8.923279 9.353563 10.760033 9.011969 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795877 1.092974 3.466916 4.149894 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133354 35 H 2.167457 4.190728 3.543059 1.090968 2.748133 36 H 2.172180 4.239851 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718962 38 H 3.222908 2.410417 2.733130 3.787109 3.751513 39 H 3.766643 3.870783 2.131076 3.653694 4.951645 40 H 5.147966 5.092831 3.427755 5.608575 6.468559 41 H 5.633609 5.711394 3.427791 5.397046 7.033972 42 H 5.103171 2.873593 3.943462 6.408197 5.626052 43 H 4.947997 5.465569 7.199423 5.796722 3.498568 44 H 6.490816 4.461997 5.036974 7.289447 6.982580 45 H 6.362572 6.836585 8.595469 6.947034 4.864009 46 H 4.570771 5.310838 6.255374 4.579394 3.716536 47 H 8.305816 8.711453 10.422776 8.680765 6.876344 48 H 7.048975 7.594034 8.615166 6.951288 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781771 4.309123 6.827437 4.543671 4.997746 22 C 6.662610 7.301206 1.373788 8.015460 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925044 7.809669 1.470285 9.275875 9.177870 25 C 4.912168 4.342339 7.250496 5.585154 5.076786 26 C 9.127197 9.158429 2.511253 10.494131 10.525080 27 C 8.140889 7.606719 2.482740 9.439722 8.975032 28 C 10.326635 10.156588 3.780624 11.685507 11.535639 29 C 9.462332 8.776038 3.762771 10.744359 10.134172 30 C 10.482930 9.991062 4.273865 11.805216 11.364134 31 C 11.829568 11.210134 5.702428 13.137332 12.573365 32 H 2.737796 3.858620 4.307650 3.969667 4.826100 33 H 4.140003 4.492568 3.631632 5.471888 5.749164 34 H 2.893254 4.122134 4.798102 4.169418 5.116661 35 H 4.551255 3.846320 4.098242 5.569478 4.994505 36 H 3.348461 3.009594 5.347765 4.130459 3.848968 37 H 4.528418 4.636721 4.297051 5.490403 5.579893 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657216 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714922 4.803146 7.102315 4.405338 5.371431 43 H 7.581390 8.341030 2.220567 8.923282 9.593643 44 H 5.798489 4.892564 7.953087 6.368143 5.533626 45 H 9.240652 9.541353 2.745902 10.611871 10.883772 46 H 7.390969 6.660380 2.670815 8.642598 8.014189 47 H 11.251050 11.180451 4.655795 12.619620 12.559117 48 H 9.810297 8.867532 4.630082 11.036473 10.190900 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077960 8.854755 0.000000 24 C 7.822886 2.538640 9.811930 0.000000 25 C 2.090977 7.663050 5.632905 7.946322 0.000000 26 C 8.830635 3.025703 11.106257 1.403773 9.025281 27 C 8.031029 3.778098 9.783531 1.403212 7.805788 28 C 9.876352 4.409680 12.213743 2.425948 9.857839 29 C 9.165497 4.960027 11.018930 2.426825 8.749766 30 C 10.033450 5.219239 12.179910 2.803774 9.736738 31 C 11.262147 6.624176 13.451614 4.232355 10.816341 32 H 4.950279 4.211313 4.844220 5.688429 6.038187 33 H 3.198281 3.824964 6.132056 4.663210 3.871271 34 H 2.646829 4.614797 5.108141 6.064787 4.137726 35 H 6.410501 4.871156 5.727898 4.901408 6.527614 36 H 6.153632 5.781467 4.316410 6.398553 6.582247 37 H 7.009702 4.633984 5.933049 5.355814 7.593166 38 H 3.677173 5.671246 5.124638 5.634715 3.139006 39 H 4.687881 7.285999 3.372942 7.434720 4.277028 40 H 5.057942 8.515098 2.162728 9.989804 6.336208 41 H 5.779437 9.439994 2.145514 9.850580 5.539742 42 H 1.081145 6.945167 5.175646 8.212532 3.150593 43 H 7.615051 1.080595 9.826141 2.948870 8.471609 44 H 3.136721 8.480739 6.223409 8.507900 1.081489 45 H 8.950201 2.727995 11.343159 2.165823 9.370948 46 H 7.463957 4.044411 8.887647 2.147325 7.138088 47 H 10.707001 5.068364 13.198933 3.408810 10.747330 48 H 9.519364 5.902180 11.178824 3.409979 8.883617 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141231 8.078478 7.520793 8.394486 33 H 5.709261 5.018188 6.821865 6.252889 7.061902 34 H 7.066417 6.556413 8.293543 7.862250 8.651115 35 H 6.254617 4.670166 7.192383 5.859913 7.028226 36 H 7.706288 6.351261 8.763597 7.593682 8.719465 37 H 6.540804 5.517342 7.632637 6.772145 7.738349 38 H 6.935355 5.327383 7.797733 6.402641 7.570071 39 H 8.812979 7.053304 9.703393 8.130284 9.404395 40 H 11.149510 10.261386 12.389630 11.593470 12.598804 41 H 11.224037 9.516260 12.161635 10.597833 11.881630 42 H 9.152949 8.578479 10.278484 9.768669 10.564525 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584323 8.219502 10.304744 9.042939 10.060090 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381591 3.252020 0.000000 34 H 10.014207 2.606450 1.778893 0.000000 35 H 8.269198 3.059450 4.266026 4.749276 0.000000 36 H 9.998197 2.496877 4.716629 4.527128 1.776036 37 H 9.046048 2.473906 4.854751 4.877653 1.774137 38 H 8.739828 4.034339 2.600870 3.460906 3.492479 39 H 10.554817 4.319093 4.530185 4.581187 3.546103 40 H 13.957605 4.494125 6.149623 4.650798 6.438547 41 H 13.028014 5.806053 6.602123 6.116137 5.556540 42 H 11.839059 4.914942 3.580436 2.546762 6.846248 43 H 6.635088 5.143173 4.667343 5.397665 5.926728 44 H 11.043104 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869371 7.053079 6.735434 46 H 4.596605 5.573740 4.579805 6.083489 3.784491 47 H 2.676157 8.956405 7.686181 9.113833 8.220985 48 H 2.676176 8.048883 6.773150 8.408101 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822002 0.000000 39 H 3.171038 4.711903 2.412316 0.000000 40 H 4.931746 6.133115 6.056535 4.951063 0.000000 41 H 4.521458 6.288567 4.768717 2.498597 4.300559 42 H 6.420223 7.187045 4.508471 5.357824 4.701342 43 H 6.815376 5.592306 6.667710 8.347313 9.354725 44 H 7.266263 8.338894 3.663047 4.661389 7.154444 45 H 8.031085 6.780894 7.434455 9.307931 11.178507 46 H 5.501903 4.871659 4.463067 6.051654 9.516044 47 H 9.757543 8.561723 8.811089 10.753994 13.285797 48 H 7.827152 7.163689 6.518243 8.116575 11.943049 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485521 7.610416 0.000000 44 H 5.807398 4.167790 9.291567 0.000000 45 H 11.655243 9.150323 2.249900 10.011759 0.000000 46 H 8.507514 8.072035 4.798736 7.528542 4.298429 47 H 13.207488 11.062049 4.700787 11.199821 2.451540 48 H 10.549771 10.209264 6.348170 9.061870 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368633660 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3263 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003147 -0.000002078 2 9 0.000000318 -0.000002338 -0.000000755 3 9 -0.000000140 0.000001410 -0.000000200 4 8 -0.000000195 0.000001485 0.000000610 5 7 0.000000027 -0.000001090 0.000002988 6 7 0.000000132 -0.000000251 -0.000001395 7 7 -0.000000149 0.000000437 0.000003683 8 7 0.000000012 -0.000001196 0.000005205 9 7 -0.000000252 0.000002457 -0.000000053 10 6 0.000000006 0.000000086 0.000000039 11 6 0.000000135 -0.000000415 -0.000001698 12 6 0.000000128 -0.000001389 0.000001293 13 6 -0.000000016 0.000000427 0.000000060 14 6 -0.000000025 0.000001097 -0.000002847 15 6 0.000000158 -0.000001042 -0.000001654 16 6 0.000000100 -0.000000795 -0.000000362 17 6 -0.000000309 0.000001997 0.000000270 18 6 0.000000196 -0.000001192 -0.000001440 19 6 0.000000050 -0.000000492 -0.000000525 20 6 -0.000000294 0.000002340 0.000000296 21 6 -0.000000032 -0.000001761 0.000003848 22 6 0.000000415 -0.000002802 -0.000001876 23 6 -0.000000123 0.000001081 -0.000000133 24 6 0.000000083 -0.000000439 -0.000001180 25 6 -0.000000312 0.000000281 0.000005224 26 6 0.000000248 -0.000001337 -0.000001298 27 6 -0.000000092 0.000001232 -0.000000721 28 6 0.000000146 -0.000000566 -0.000001166 29 6 -0.000000086 0.000001998 -0.000000391 30 6 -0.000000055 0.000001072 -0.000000595 31 6 -0.000000456 0.000001753 -0.000000175 32 1 0.000000229 -0.000001360 -0.000002115 33 1 0.000000156 -0.000001500 0.000001433 34 1 0.000000254 -0.000002526 0.000000912 35 1 -0.000000154 0.000002079 -0.000002449 36 1 -0.000000085 0.000001573 -0.000002915 37 1 0.000000076 0.000000721 -0.000004105 38 1 -0.000000279 0.000001541 0.000001833 39 1 -0.000000376 0.000002957 0.000000656 40 1 0.000000218 -0.000001468 -0.000000811 41 1 -0.000000446 0.000003566 0.000000557 42 1 0.000000239 -0.000003066 0.000003459 43 1 0.000000534 -0.000003805 -0.000002041 44 1 -0.000000371 0.000001164 0.000006109 45 1 0.000000360 -0.000002647 -0.000001623 46 1 -0.000000229 0.000001936 -0.000000666 47 1 0.000000182 -0.000001327 -0.000001113 48 1 -0.000000402 0.000003262 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000028 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 20 21 22 23 24 25 26 27 28 119 DE= -2.09D-11 DEPred=-2.72D-12 R= 7.69D+00 Trust test= 7.69D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00036 0.00259 0.00317 0.00334 0.00477 Eigenvalues --- 0.00568 0.00986 0.01211 0.01456 0.01516 Eigenvalues --- 0.01797 0.01859 0.01926 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02167 0.02178 Eigenvalues --- 0.02188 0.02196 0.02205 0.02217 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02453 Eigenvalues --- 0.02508 0.02781 0.02966 0.03867 0.04151 Eigenvalues --- 0.04813 0.04951 0.05346 0.05585 0.05609 Eigenvalues --- 0.05685 0.05928 0.06199 0.06514 0.06966 Eigenvalues --- 0.07691 0.08100 0.08887 0.09296 0.12411 Eigenvalues --- 0.13430 0.14195 0.15114 0.15956 0.15999 Eigenvalues --- 0.16006 0.16011 0.16021 0.16043 0.16055 Eigenvalues --- 0.16100 0.16129 0.16347 0.16598 0.17526 Eigenvalues --- 0.18371 0.18568 0.20265 0.20565 0.22068 Eigenvalues --- 0.22511 0.22843 0.23158 0.23734 0.23980 Eigenvalues --- 0.24264 0.24400 0.24830 0.24974 0.25028 Eigenvalues --- 0.25368 0.25806 0.25855 0.26390 0.27056 Eigenvalues --- 0.28376 0.29436 0.30265 0.31183 0.31871 Eigenvalues --- 0.32489 0.33129 0.33770 0.34406 0.34471 Eigenvalues --- 0.34535 0.34561 0.34776 0.34909 0.35276 Eigenvalues --- 0.35410 0.35455 0.35484 0.35522 0.35557 Eigenvalues --- 0.35610 0.35734 0.35933 0.36105 0.36162 Eigenvalues --- 0.38615 0.41270 0.41754 0.42024 0.42516 Eigenvalues --- 0.43044 0.43657 0.43896 0.45773 0.46006 Eigenvalues --- 0.46891 0.47063 0.47300 0.47572 0.47922 Eigenvalues --- 0.48055 0.48722 0.50238 0.51776 0.52559 Eigenvalues --- 0.53369 0.54670 0.55530 0.56789 0.60853 Eigenvalues --- 0.61668 0.64941 1.26690 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.00395956D-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= 3.56845533D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11387 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 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-0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92394 -0.00000 0.00000 -0.00001 -0.00001 -0.92395 D31 1.24705 -0.00000 0.00000 -0.00001 -0.00001 1.24704 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98836 D33 -2.99406 -0.00000 0.00000 -0.00001 -0.00001 -2.99407 D34 -0.82307 -0.00000 0.00000 -0.00001 -0.00001 -0.82308 D35 1.22471 -0.00000 0.00000 -0.00001 -0.00001 1.22470 D36 1.17225 0.00000 0.00000 -0.00001 -0.00001 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 0.00000 0.00000 -0.00001 -0.00001 -0.89216 D39 1.15759 -0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04745 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97539 0.00000 0.00000 -0.00000 -0.00000 -0.97539 D56 -3.06329 0.00000 0.00000 -0.00000 -0.00000 -3.06329 D57 -1.07242 -0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 -0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06217 -0.00000 0.00000 -0.00000 -0.00000 1.06217 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92810 -0.00000 0.00000 -0.00002 -0.00002 1.92809 D64 -1.24482 -0.00000 0.00000 -0.00002 -0.00002 -1.24484 D65 -2.17190 -0.00000 0.00000 -0.00002 -0.00002 -2.17192 D66 0.93836 -0.00000 0.00000 -0.00002 -0.00002 0.93835 D67 -0.10963 -0.00000 0.00000 -0.00002 -0.00002 -0.10965 D68 3.00063 -0.00000 0.00000 -0.00002 -0.00002 3.00061 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00788 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11637 0.00000 0.00000 -0.00002 -0.00002 -3.11639 D90 0.02559 0.00000 0.00000 -0.00002 -0.00002 0.02557 D91 0.02446 0.00000 0.00000 -0.00002 -0.00002 0.02444 D92 -3.11676 -0.00000 0.00000 -0.00002 -0.00002 -3.11678 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00258 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D105 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.081518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715037 2.562905 2 9 0 -3.569146 -1.141895 1.732312 3 9 0 -7.010467 -1.112029 -1.437628 4 8 0 -0.873477 0.289533 -1.258819 5 7 0 -2.130163 2.040754 0.730044 6 7 0 1.550133 -1.017926 0.230146 7 7 0 -1.822772 2.742868 -0.383027 8 7 0 -3.484073 3.761739 0.750037 9 7 0 8.660243 0.931240 -1.670431 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562551 0.256363 12 6 0 -1.437745 0.801625 1.025186 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514191 -0.940384 15 6 0 0.478307 -1.383655 0.866436 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519360 -0.243080 -1.770074 18 6 0 2.652041 -0.968853 1.055481 19 6 0 -5.304213 -1.134359 0.171257 20 6 0 -4.851053 -0.457117 -2.113410 21 6 0 -3.121545 2.659962 1.389443 22 6 0 2.404127 -1.316493 2.361228 23 6 0 -5.722502 -0.899729 -1.130321 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.664998 3.762548 -0.327546 26 6 0 5.114081 -0.524586 1.273153 27 6 0 4.033031 -0.209962 -0.863100 28 6 0 6.325901 -0.140905 0.723254 29 6 0 5.239907 0.175357 -1.424879 30 6 0 6.396337 0.212347 -0.632991 31 6 0 7.644083 0.608552 -1.204828 32 1 0 -1.527240 -2.012060 1.021190 33 1 0 -0.379691 1.026515 1.181835 34 1 0 -1.858872 0.401618 1.947334 35 1 0 -0.152150 -2.101168 -1.710371 36 1 0 -1.796913 -2.678395 -1.369975 37 1 0 -0.404154 -3.480203 -0.623026 38 1 0 -1.071870 1.244844 -1.315711 39 1 0 -2.815574 0.094684 -2.522316 40 1 0 -5.989142 -1.481722 0.935492 41 1 0 -5.210965 -0.286985 -3.121829 42 1 0 -3.534983 2.283540 2.314781 43 1 0 3.087242 -1.361427 3.197303 44 1 0 -2.679234 4.528695 -1.090722 45 1 0 5.081673 -0.795684 2.323108 46 1 0 3.134195 -0.240118 -1.468352 47 1 0 7.219915 -0.113436 1.336949 48 1 0 5.293154 0.448465 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130551 4.811445 7 N 5.931092 4.755614 6.548634 2.772549 1.351436 8 N 7.156877 5.001774 6.401168 4.786119 2.189809 9 N 9.352730 12.862134 15.805073 9.564153 11.109733 10 C 3.861731 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.400999 5.659781 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843440 6.110971 4.205477 1.342037 22 C 1.712012 6.008828 10.154196 5.140696 5.872960 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641257 11.141070 5.200820 6.618308 25 C 7.073224 5.395746 6.623964 4.017294 2.090244 26 C 4.702502 8.717243 12.437769 6.551681 7.704221 27 C 4.977127 8.086887 11.095164 4.947717 6.751947 28 C 6.077594 9.996605 13.545154 7.479634 8.732966 29 C 6.294650 9.449996 12.317841 6.116704 7.901983 30 C 6.767109 10.331480 13.496067 7.297110 8.826219 31 C 8.191692 11.722941 14.757047 8.523703 10.066321 32 H 2.767193 2.330721 6.076317 3.305023 4.107747 33 H 3.271522 3.895850 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944505 6.934645 2.537648 5.198430 36 H 4.784303 3.889193 5.444193 3.110255 5.176051 37 H 3.821165 4.586118 7.065069 3.851676 5.940613 38 H 5.208542 4.606881 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841436 5.228935 41 H 8.360949 5.195107 2.599123 4.755732 5.454048 42 H 5.867141 3.474773 6.139174 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186274 6.699517 44 H 8.006403 6.396644 7.120232 4.610804 3.131536 45 H 4.433271 8.677878 12.667402 7.033613 7.911625 46 H 4.909591 7.482796 10.182109 4.047946 6.144005 47 H 6.775666 10.845177 14.532696 8.509018 9.614199 48 H 7.118505 9.937710 12.445368 6.287125 8.240354 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613482 10.716016 12.702551 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587515 2.428937 3.609078 10.452392 1.547258 13 C 4.676026 3.424880 4.416610 11.840967 1.535097 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317711 4.702750 12.939257 2.577695 17 C 5.504636 3.703808 4.731890 12.236490 2.548745 18 C 1.377602 5.989167 7.753947 6.865817 4.444513 19 C 6.855588 5.240282 5.255442 14.236030 3.867907 20 C 6.839732 4.733351 5.278892 13.589661 3.844831 21 C 6.057673 2.198940 1.324455 12.294789 3.606645 22 C 2.315159 6.471169 7.940736 7.774675 4.816506 23 C 7.399733 5.388400 5.502326 14.508877 4.333005 24 C 2.454786 6.709729 8.604540 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750775 4.127450 26 C 3.746061 7.844687 9.621564 4.833155 6.830240 27 C 2.830684 6.575720 8.653523 4.833759 5.640898 28 C 4.880602 8.714406 10.557790 3.511179 7.934380 29 C 4.216333 7.586764 9.679887 3.511461 6.932326 30 C 5.073882 8.603474 10.589309 2.591980 7.984034 31 C 6.468447 9.739199 11.730300 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968109 2.734436 4.159939 9.479710 2.160925 34 H 4.072487 3.303534 3.919849 11.136449 2.194391 35 H 2.799426 5.293156 7.178370 9.319623 2.833892 36 H 4.064512 5.510429 6.986866 11.066700 2.768306 37 H 3.257292 6.387229 7.988550 10.135146 3.502384 38 H 3.792717 1.917766 4.052258 9.743624 1.934182 39 H 5.279521 3.546138 4.960089 11.537760 2.710504 40 H 7.586388 6.078181 5.814091 15.073742 4.730559 41 H 7.581719 5.306685 5.862224 14.000038 4.714273 42 H 6.411223 3.228129 2.153158 12.900936 4.016817 43 H 3.359273 7.332955 8.684361 7.746579 5.836441 44 H 7.099101 2.103221 2.150437 11.910561 4.961050 45 H 4.111162 8.216804 9.829378 5.633541 7.108605 46 H 2.449313 5.886226 8.045967 5.652444 4.880050 47 H 5.847182 9.637789 11.398983 3.494314 8.904798 48 H 4.844582 7.763413 9.920101 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054379 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689301 8.338094 6.625602 4.732210 27 C 5.223746 5.875229 7.086116 5.359656 4.123700 28 C 7.366292 7.826475 9.445891 7.697774 5.979906 29 C 6.586620 7.140452 8.356285 6.634321 5.509398 30 C 7.548871 8.029299 9.459577 7.706725 6.310196 31 C 8.923279 9.353600 10.760044 9.011954 7.720580 32 H 1.094152 2.815110 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768076 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190731 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092832 3.427755 5.608566 6.468561 41 H 5.633611 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461996 5.036975 7.289449 6.982579 45 H 6.362571 6.836578 8.595464 6.947039 4.864008 46 H 4.570772 5.310894 6.255393 4.579369 3.716537 47 H 8.305817 8.711464 10.422777 8.680763 6.876344 48 H 7.048975 7.594091 8.615185 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543665 4.997735 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912169 4.342336 7.250505 5.585156 5.076782 26 C 9.127201 9.158427 2.511253 10.494134 10.525077 27 C 8.140902 7.606727 2.482740 9.439731 8.975037 28 C 10.326641 10.156588 3.780624 11.685512 11.535638 29 C 9.462346 8.776047 3.762771 10.744369 10.134178 30 C 10.482941 9.991067 4.273865 11.805224 11.364137 31 C 11.829580 11.210140 5.702428 13.137341 12.573368 32 H 2.737797 3.858625 4.307650 3.969669 4.826106 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551248 3.846317 4.098239 5.569470 4.994500 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636723 4.297045 5.490396 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803134 7.102335 4.405327 5.371416 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953094 6.368146 5.533625 45 H 9.240651 9.541346 2.745902 10.611870 10.883766 46 H 7.390986 6.660393 2.670816 8.642611 8.014198 47 H 11.251055 11.180448 4.655795 12.619624 12.559114 48 H 9.810315 8.867546 4.630082 11.036486 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077951 8.854756 0.000000 24 C 7.822917 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632904 7.946346 0.000000 26 C 8.830652 3.025702 11.106257 1.403773 9.025288 27 C 8.031087 3.778099 9.783537 1.403212 7.805846 28 C 9.876380 4.409679 12.213744 2.425948 9.857859 29 C 9.165563 4.960027 11.018937 2.426825 8.749834 30 C 10.033501 5.219238 12.179914 2.803774 9.736786 31 C 11.262205 6.624175 13.451619 4.232355 10.816397 32 H 4.950274 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663237 3.871271 34 H 2.646830 4.614799 5.108140 6.064810 4.137726 35 H 6.410500 4.871159 5.727890 4.901400 6.527616 36 H 6.153625 5.781469 4.316403 6.398546 6.582248 37 H 7.009699 4.633989 5.933045 5.355801 7.593166 38 H 3.677171 5.671234 5.124640 5.634722 3.139006 39 H 4.687871 7.285994 3.372942 7.434720 4.277022 40 H 5.057938 8.515104 2.162728 9.989811 6.336211 41 H 5.779425 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945173 5.175632 8.212565 3.150593 43 H 7.615049 1.080595 9.826143 2.948869 8.471597 44 H 3.136721 8.480728 6.223410 8.507922 1.081489 45 H 8.950196 2.727993 11.343156 2.165823 9.370931 46 H 7.464030 4.044412 8.887656 2.147325 7.138166 47 H 10.707020 5.068363 13.198933 3.408811 10.747339 48 H 9.519447 5.902180 11.178833 3.409979 8.883707 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709272 5.018241 6.821886 6.252944 7.061942 34 H 7.066430 6.556453 8.293563 7.862294 8.651148 35 H 6.254616 4.670146 7.192378 5.859894 7.028214 36 H 7.706286 6.351246 8.763593 7.593665 8.719454 37 H 6.540801 5.517311 7.632628 6.772113 7.738327 38 H 6.935351 5.327413 7.797737 6.402675 7.570091 39 H 8.812974 7.053311 9.703390 8.130292 9.404398 40 H 11.149515 10.261396 12.389637 11.593481 12.598813 41 H 11.224033 9.516263 12.161632 10.597836 11.881629 42 H 9.152970 8.578537 10.278517 9.768735 10.564578 43 H 2.917315 4.325188 4.254350 5.325432 5.300757 44 H 9.584326 8.219560 10.304762 9.043008 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381635 3.252017 0.000000 34 H 10.014244 2.606446 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496877 4.716631 4.527124 1.776036 37 H 9.046023 2.473906 4.854753 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492483 39 H 10.554821 4.319098 4.530184 4.581185 3.546103 40 H 13.957615 4.494126 6.149624 4.650798 6.438538 41 H 13.028014 5.806059 6.602122 6.116136 5.556535 42 H 11.839119 4.914935 3.580439 2.546762 6.846244 43 H 6.635086 5.143174 4.667334 5.397665 5.926731 44 H 11.043161 6.969127 4.766306 5.189946 7.122162 45 H 4.580847 6.844873 5.869362 7.053077 6.735439 46 H 4.596605 5.573739 4.579874 6.083539 3.784461 47 H 2.676157 8.956405 7.686193 9.113847 8.220984 48 H 2.676175 8.048882 6.773217 8.408153 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822005 0.000000 39 H 3.171045 4.711907 2.412315 0.000000 40 H 4.931733 6.133107 6.056537 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498597 4.300559 42 H 6.420211 7.187040 4.508468 5.357812 4.701333 43 H 6.815379 5.592314 6.667695 8.347307 9.354732 44 H 7.266266 8.338895 3.663047 4.661384 7.154449 45 H 8.031089 6.780903 7.434437 9.307921 11.178509 46 H 5.501881 4.871616 4.463115 6.051668 9.516056 47 H 9.757542 8.561720 8.811086 10.753989 13.285803 48 H 7.827130 7.163647 6.518292 8.116589 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485519 7.610420 0.000000 44 H 5.807395 4.167790 9.291552 0.000000 45 H 11.655236 9.150325 2.249897 10.011739 0.000000 46 H 8.507519 8.072105 4.798737 7.528621 4.298429 47 H 13.207483 11.062073 4.700785 11.199826 2.451540 48 H 10.549777 10.209344 6.348170 9.061964 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363041603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003067 -0.000002112 2 9 0.000000292 -0.000002318 -0.000000774 3 9 -0.000000258 0.000001396 -0.000000233 4 8 -0.000000268 0.000001547 0.000000649 5 7 0.000000060 -0.000000786 0.000002739 6 7 -0.000000104 -0.000000229 -0.000001268 7 7 -0.000000498 0.000000230 0.000004059 8 7 -0.000000299 -0.000000924 0.000005250 9 7 -0.000000315 0.000002456 -0.000000018 10 6 -0.000000060 -0.000000012 0.000000147 11 6 0.000000129 -0.000000324 -0.000001674 12 6 0.000000063 -0.000001291 0.000001349 13 6 -0.000000087 0.000000394 -0.000000019 14 6 -0.000000034 0.000001135 -0.000002816 15 6 0.000000265 -0.000001128 -0.000001787 16 6 0.000000270 -0.000000741 -0.000000471 17 6 -0.000000157 0.000001974 0.000000479 18 6 0.000000314 -0.000001124 -0.000001497 19 6 -0.000000008 -0.000000496 -0.000000527 20 6 -0.000000285 0.000002355 0.000000231 21 6 0.000000364 -0.000002276 0.000003964 22 6 0.000000401 -0.000002907 -0.000001894 23 6 -0.000000050 0.000001087 -0.000000044 24 6 0.000000080 -0.000000455 -0.000001165 25 6 0.000000130 0.000000206 0.000004905 26 6 0.000000177 -0.000001349 -0.000001340 27 6 -0.000000109 0.000001228 -0.000000724 28 6 0.000000097 -0.000000604 -0.000001073 29 6 -0.000000213 0.000001989 -0.000000439 30 6 -0.000000065 0.000001075 -0.000000548 31 6 -0.000000201 0.000001820 -0.000000302 32 1 0.000000266 -0.000001376 -0.000002145 33 1 0.000000075 -0.000001500 0.000001440 34 1 0.000000290 -0.000002508 0.000000883 35 1 -0.000000163 0.000002058 -0.000002453 36 1 -0.000000079 0.000001561 -0.000002924 37 1 0.000000088 0.000000710 -0.000004126 38 1 -0.000000213 0.000001510 0.000001753 39 1 -0.000000415 0.000002926 0.000000634 40 1 0.000000217 -0.000001460 -0.000000799 41 1 -0.000000451 0.000003565 0.000000538 42 1 0.000000197 -0.000003028 0.000003506 43 1 0.000000562 -0.000003827 -0.000001976 44 1 -0.000000433 0.000001258 0.000006073 45 1 0.000000408 -0.000002658 -0.000001596 46 1 -0.000000221 0.000001950 -0.000000641 47 1 0.000000193 -0.000001339 -0.000001100 48 1 -0.000000403 0.000003295 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000052 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 21 22 23 24 25 26 27 28 120 DE= -7.73D-12 DEPred=-3.08D-12 R= 2.51D+00 Trust test= 2.51D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00244 0.00316 0.00356 0.00490 Eigenvalues --- 0.00572 0.00986 0.01230 0.01462 0.01516 Eigenvalues --- 0.01798 0.01857 0.01921 0.02055 0.02066 Eigenvalues --- 0.02127 0.02133 0.02160 0.02166 0.02178 Eigenvalues --- 0.02188 0.02197 0.02206 0.02218 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02290 0.02453 Eigenvalues --- 0.02507 0.02771 0.02968 0.03866 0.04058 Eigenvalues --- 0.04809 0.04951 0.05348 0.05591 0.05616 Eigenvalues --- 0.05686 0.05930 0.06198 0.06503 0.06931 Eigenvalues --- 0.07713 0.08156 0.08893 0.09319 0.12400 Eigenvalues --- 0.13564 0.14293 0.15037 0.15963 0.16000 Eigenvalues --- 0.16006 0.16011 0.16019 0.16043 0.16053 Eigenvalues --- 0.16127 0.16158 0.16375 0.16583 0.17526 Eigenvalues --- 0.18278 0.18532 0.20143 0.20882 0.22130 Eigenvalues --- 0.22528 0.22828 0.23159 0.23714 0.24022 Eigenvalues --- 0.24267 0.24441 0.24823 0.24978 0.25026 Eigenvalues --- 0.25362 0.25838 0.25877 0.26444 0.27032 Eigenvalues --- 0.28378 0.29442 0.30240 0.31133 0.32019 Eigenvalues --- 0.32500 0.33437 0.33850 0.34422 0.34480 Eigenvalues --- 0.34560 0.34563 0.34777 0.34965 0.35286 Eigenvalues --- 0.35411 0.35466 0.35482 0.35521 0.35552 Eigenvalues --- 0.35611 0.35745 0.35942 0.36086 0.36289 Eigenvalues --- 0.38627 0.41288 0.41865 0.42080 0.42520 Eigenvalues --- 0.43030 0.43772 0.43922 0.45749 0.46239 Eigenvalues --- 0.46883 0.47189 0.47331 0.47607 0.47921 Eigenvalues --- 0.48067 0.48809 0.50261 0.51971 0.52544 Eigenvalues --- 0.53373 0.55203 0.55713 0.56834 0.61006 Eigenvalues --- 0.61633 0.65438 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.53911495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.07893 0.92107 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 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.073786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715044 2.562907 2 9 0 -3.569145 -1.141887 1.732316 3 9 0 -7.010469 -1.112029 -1.437622 4 8 0 -0.873476 0.289525 -1.258822 5 7 0 -2.130158 2.040756 0.730035 6 7 0 1.550131 -1.017927 0.230149 7 7 0 -1.822767 2.742864 -0.383040 8 7 0 -3.484066 3.761743 0.750022 9 7 0 8.660236 0.931259 -1.670427 10 6 0 -1.561191 -0.210096 -0.138944 11 6 0 -0.886811 -1.562554 0.256366 12 6 0 -1.437741 0.801626 1.025181 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805409 -2.514197 -0.940378 15 6 0 0.478307 -1.383657 0.866439 16 6 0 -3.968968 -0.907076 0.462168 17 6 0 -3.519360 -0.243086 -1.770074 18 6 0 2.652041 -0.968856 1.055483 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851053 -0.457122 -2.113407 21 6 0 -3.121538 2.659968 1.389433 22 6 0 2.404128 -1.316501 2.361230 23 6 0 -5.722503 -0.899729 -1.130316 24 6 0 3.948665 -0.565586 0.491679 25 6 0 -2.664991 3.762546 -0.327562 26 6 0 5.114085 -0.524614 1.273148 27 6 0 4.033022 -0.209931 -0.863089 28 6 0 6.325904 -0.140928 0.723249 29 6 0 5.239896 0.175393 -1.424868 30 6 0 6.396333 0.212356 -0.632988 31 6 0 7.644077 0.608566 -1.204825 32 1 0 -1.527241 -2.012059 1.021194 33 1 0 -0.379687 1.026515 1.181828 34 1 0 -1.858868 0.401623 1.947331 35 1 0 -0.152153 -2.101176 -1.710366 36 1 0 -1.796915 -2.678403 -1.369967 37 1 0 -0.404156 -3.480208 -0.623017 38 1 0 -1.071869 1.244836 -1.315718 39 1 0 -2.815574 0.094674 -2.522318 40 1 0 -5.989142 -1.481713 0.935499 41 1 0 -5.210966 -0.286994 -3.121827 42 1 0 -3.534975 2.283550 2.314773 43 1 0 3.087243 -1.361435 3.197304 44 1 0 -2.679227 4.528690 -1.090741 45 1 0 5.081684 -0.795739 2.323096 46 1 0 3.134181 -0.240067 -1.468336 47 1 0 7.219923 -0.113481 1.336938 48 1 0 5.293137 0.448525 -2.473440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076306 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130550 4.811440 7 N 5.931099 4.755614 6.548633 2.772548 1.351436 8 N 7.156885 5.001773 6.401168 4.786118 2.189809 9 N 9.352730 12.862129 15.805069 9.564147 11.109717 10 C 3.861734 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392942 3.841108 12 C 3.672957 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919231 14 C 3.916036 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659780 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959656 3.843439 6.110972 4.205477 1.342037 22 C 1.712012 6.008828 10.154196 5.140699 5.872965 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641255 11.141069 5.200819 6.618302 25 C 7.073232 5.395745 6.623963 4.017294 2.090244 26 C 4.702503 8.717245 12.437771 6.551686 7.704230 27 C 4.977126 8.086879 11.095159 4.947705 6.751920 28 C 6.077595 9.996606 13.545155 7.479637 8.732970 29 C 6.294649 9.449987 12.317835 6.116692 7.901955 30 C 6.767109 10.331476 13.496065 7.297105 8.826207 31 C 8.191692 11.722936 14.757044 8.523697 10.066306 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596874 2.072908 34 H 3.416543 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944505 6.934644 2.537647 5.198429 36 H 4.784300 3.889196 5.444194 3.110255 5.176052 37 H 3.821159 4.586121 7.065071 3.851675 5.940613 38 H 5.208548 4.606881 6.390355 0.977352 2.436918 39 H 6.469773 4.494315 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454048 42 H 5.867148 3.474773 6.139176 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186277 6.699522 44 H 8.006411 6.396643 7.120230 4.610803 3.131536 45 H 4.433272 8.677884 12.667406 7.033624 7.911650 46 H 4.909590 7.482783 10.182101 4.047923 6.143961 47 H 6.775666 10.845180 14.532698 8.509024 9.614212 48 H 7.118504 9.937698 12.445360 6.287106 8.240313 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.715999 12.702530 0.000000 10 C 3.235606 2.974555 4.501467 10.398351 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587510 2.428937 3.609079 10.452380 1.547258 13 C 4.676025 3.424879 4.416609 11.840962 1.535096 14 C 3.026141 5.383525 7.029941 10.099632 2.553896 15 C 1.299012 4.887158 6.495313 8.873471 2.558826 16 C 5.525087 4.317710 4.702750 12.939252 2.577695 17 C 5.504636 3.703807 4.731890 12.236486 2.548745 18 C 1.377602 5.989167 7.753946 6.865817 4.444512 19 C 6.855587 5.240281 5.255441 14.236026 3.867907 20 C 6.839731 4.733350 5.278892 13.589657 3.844831 21 C 6.057668 2.198939 1.324455 12.294770 3.606644 22 C 2.315159 6.471174 7.940741 7.774675 4.816508 23 C 7.399732 5.388399 5.502326 14.508874 4.333005 24 C 2.454786 6.709724 8.604533 5.395753 5.557209 25 C 6.397751 1.323696 1.353540 11.750755 4.127449 26 C 3.746061 7.844699 9.621576 4.833155 6.830244 27 C 2.830684 6.575691 8.653492 4.833759 5.640886 28 C 4.880602 8.714412 10.557796 3.511179 7.934382 29 C 4.216332 7.586734 9.679854 3.511461 6.932315 30 C 5.073881 8.603461 10.589293 2.591980 7.984029 31 C 6.468447 9.739184 11.730282 1.163398 9.302863 32 H 3.329306 4.966740 6.102416 10.940413 2.143396 33 H 2.968103 2.734437 4.159939 9.479696 2.160925 34 H 4.072482 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293154 7.178368 9.319628 2.833891 36 H 4.064514 5.510429 6.986866 11.066704 2.768307 37 H 3.257294 6.387228 7.988550 10.135152 3.502384 38 H 3.792715 1.917766 4.052258 9.743614 1.934182 39 H 5.279521 3.546137 4.960089 11.537756 2.710504 40 H 7.586387 6.078180 5.814090 15.073738 4.730559 41 H 7.581718 5.306684 5.862224 14.000034 4.714273 42 H 6.411218 3.228129 2.153158 12.900918 4.016817 43 H 3.359273 7.332962 8.684367 7.746580 5.836443 44 H 7.099097 2.103221 2.150437 11.910541 4.961049 45 H 4.111162 8.216832 9.829408 5.633541 7.108614 46 H 2.449312 5.886177 8.045917 5.652444 4.880031 47 H 5.847182 9.637804 11.399000 3.494314 8.904803 48 H 4.844581 7.763367 9.920051 3.495027 7.270864 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532323 24 C 4.942787 5.582765 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174295 6.689307 8.338097 6.625598 4.732210 27 C 5.223746 5.875207 7.086107 5.359666 4.123700 28 C 7.366292 7.826478 9.445892 7.697771 5.979906 29 C 6.586619 7.140431 8.356276 6.634330 5.509398 30 C 7.548870 8.029289 9.459573 7.706728 6.310196 31 C 8.923278 9.353589 10.760039 9.011958 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626056 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362571 6.836597 8.595472 6.947029 4.864008 46 H 4.570771 5.310859 6.255378 4.579386 3.716536 47 H 8.305816 8.711473 10.422781 8.680757 6.876344 48 H 7.048974 7.594060 8.615172 6.951278 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827452 4.543665 4.997736 22 C 6.662613 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809669 1.470285 9.275879 9.177869 25 C 4.912169 4.342335 7.250504 5.585155 5.076782 26 C 9.127203 9.158430 2.511253 10.494136 10.525080 27 C 8.140894 7.606720 2.482740 9.439725 8.975031 28 C 10.326642 10.156590 3.780623 11.685513 11.535639 29 C 9.462338 8.776039 3.762771 10.744362 10.134171 30 C 10.482937 9.991064 4.273865 11.805221 11.364134 31 C 11.829576 11.210136 5.702428 13.137337 12.573365 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846316 4.098241 5.569470 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636723 4.297044 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803135 7.102332 4.405328 5.371418 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798491 4.892562 7.953094 6.368145 5.533624 45 H 9.240657 9.541353 2.745902 10.611876 10.883772 46 H 7.390973 6.660380 2.670816 8.642600 8.014188 47 H 11.251058 11.180452 4.655795 12.619626 12.559118 48 H 9.810303 8.867534 4.630082 11.036476 10.190899 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822910 2.538640 9.811932 0.000000 25 C 2.090977 7.663047 5.632904 7.946341 0.000000 26 C 8.830661 3.025703 11.106259 1.403773 9.025301 27 C 8.031058 3.778098 9.783531 1.403212 7.805815 28 C 9.876385 4.409680 12.213745 2.425948 9.857865 29 C 9.165533 4.960027 11.018931 2.426825 8.749800 30 C 10.033487 5.219238 12.179911 2.803774 9.736772 31 C 11.262188 6.624175 13.451615 4.232355 10.816380 32 H 4.950275 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663231 3.871271 34 H 2.646830 4.614802 5.108140 6.064805 4.137726 35 H 6.410499 4.871159 5.727890 4.901403 6.527614 36 H 6.153626 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633985 5.933046 5.355803 7.593166 38 H 3.677170 5.671238 5.124640 5.634720 3.139005 39 H 4.687871 7.285996 3.372942 7.434719 4.277022 40 H 5.057937 8.515103 2.162728 9.989808 6.336210 41 H 5.779426 9.439992 2.145514 9.850578 5.539737 42 H 1.081145 6.945176 5.175634 8.212558 3.150593 43 H 7.615053 1.080595 9.826143 2.948870 8.471603 44 H 3.136721 8.480734 6.223409 8.507917 1.081489 45 H 8.950223 2.727994 11.343161 2.165823 9.370962 46 H 7.463985 4.044411 8.887647 2.147325 7.138114 47 H 10.707034 5.068364 13.198936 3.408810 10.747357 48 H 9.519402 5.902180 11.178824 3.409979 8.883656 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709280 5.018215 6.821889 6.252919 7.061930 34 H 7.066436 6.556434 8.293565 7.862275 8.651139 35 H 6.254613 4.670158 7.192377 5.859904 7.028218 36 H 7.706283 6.351255 8.763590 7.593674 8.719457 37 H 6.540792 5.517326 7.632622 6.772127 7.738332 38 H 6.935360 5.327394 7.797741 6.402656 7.570084 39 H 8.812978 7.053303 9.703393 8.130284 9.404395 40 H 11.149516 10.261389 12.389637 11.593474 12.598810 41 H 11.224035 9.516257 12.161633 10.597830 11.881627 42 H 9.152979 8.578510 10.278520 9.768706 10.564564 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584340 8.219528 10.304770 9.042973 10.060122 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381622 3.252018 0.000000 34 H 10.014234 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046028 2.473907 4.854753 4.877653 1.774137 38 H 8.739843 4.034339 2.600868 3.460905 3.492481 39 H 10.554818 4.319097 4.530184 4.581185 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438538 41 H 13.028011 5.806058 6.602122 6.116136 5.556534 42 H 11.839102 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667339 5.397668 5.926731 44 H 11.043143 6.969127 4.766307 5.189946 7.122160 45 H 4.580847 6.844872 5.869384 7.053094 6.735431 46 H 4.596605 5.573740 4.579833 6.083509 3.784482 47 H 2.676157 8.956404 7.686203 9.113855 8.220979 48 H 2.676175 8.048883 6.773182 8.408127 6.060895 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931735 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357813 4.701334 43 H 6.815378 5.592309 6.667700 8.347309 9.354731 44 H 7.266266 8.338895 3.663046 4.661384 7.154448 45 H 8.031081 6.780884 7.434455 9.307929 11.178514 46 H 5.501897 4.871644 4.463080 6.051654 9.516046 47 H 9.757537 8.561708 8.811096 10.753994 13.285805 48 H 7.827144 7.163669 6.518262 8.116576 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807394 4.167790 9.291559 0.000000 45 H 11.655241 9.150350 2.249899 10.011771 0.000000 46 H 8.507510 8.072063 4.798736 7.528568 4.298429 47 H 13.207486 11.062086 4.700786 11.199846 2.451540 48 H 10.549767 10.209303 6.348170 9.061909 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365380301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2117. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3422 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2117. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2298 2164. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003134 -0.000002136 2 9 0.000000303 -0.000002321 -0.000000771 3 9 -0.000000171 0.000001399 -0.000000203 4 8 -0.000000195 0.000001449 0.000000591 5 7 -0.000000030 -0.000001032 0.000002988 6 7 0.000000068 -0.000000211 -0.000001380 7 7 -0.000000142 0.000000328 0.000003752 8 7 -0.000000083 -0.000001127 0.000005320 9 7 -0.000000281 0.000002454 -0.000000049 10 6 -0.000000018 0.000000066 0.000000105 11 6 0.000000082 -0.000000370 -0.000001659 12 6 0.000000118 -0.000001343 0.000001340 13 6 -0.000000088 0.000000408 -0.000000043 14 6 -0.000000017 0.000001084 -0.000002882 15 6 0.000000208 -0.000001099 -0.000001629 16 6 0.000000096 -0.000000794 -0.000000402 17 6 -0.000000224 0.000001976 0.000000384 18 6 0.000000175 -0.000001231 -0.000001471 19 6 0.000000138 -0.000000493 -0.000000433 20 6 -0.000000300 0.000002345 0.000000275 21 6 0.000000094 -0.000001888 0.000003851 22 6 0.000000410 -0.000002813 -0.000001853 23 6 -0.000000142 0.000001107 -0.000000171 24 6 0.000000110 -0.000000440 -0.000001156 25 6 -0.000000254 0.000000259 0.000005143 26 6 0.000000241 -0.000001343 -0.000001268 27 6 -0.000000114 0.000001259 -0.000000852 28 6 0.000000106 -0.000000616 -0.000000971 29 6 -0.000000222 0.000001969 -0.000000445 30 6 -0.000000073 0.000001085 -0.000000641 31 6 -0.000000263 0.000001812 -0.000000237 32 1 0.000000266 -0.000001347 -0.000002147 33 1 0.000000111 -0.000001489 0.000001442 34 1 0.000000276 -0.000002503 0.000000878 35 1 -0.000000156 0.000002073 -0.000002450 36 1 -0.000000067 0.000001581 -0.000002904 37 1 0.000000067 0.000000732 -0.000004106 38 1 -0.000000249 0.000001563 0.000001789 39 1 -0.000000385 0.000002938 0.000000659 40 1 0.000000199 -0.000001469 -0.000000813 41 1 -0.000000464 0.000003570 0.000000532 42 1 0.000000246 -0.000003033 0.000003429 43 1 0.000000545 -0.000003811 -0.000002010 44 1 -0.000000379 0.000001196 0.000006076 45 1 0.000000403 -0.000002627 -0.000001618 46 1 -0.000000202 0.000001929 -0.000000629 47 1 0.000000198 -0.000001322 -0.000001092 48 1 -0.000000407 0.000003274 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001648 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 0.000000015 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 22 23 24 25 26 27 28 121 DE= 1.77D-11 DEPred=-1.07D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00244 0.00316 0.00337 0.00476 Eigenvalues --- 0.00565 0.00986 0.01210 0.01455 0.01517 Eigenvalues --- 0.01798 0.01860 0.01922 0.02057 0.02067 Eigenvalues --- 0.02126 0.02133 0.02162 0.02167 0.02178 Eigenvalues --- 0.02188 0.02197 0.02206 0.02217 0.02232 Eigenvalues --- 0.02240 0.02261 0.02268 0.02287 0.02451 Eigenvalues --- 0.02507 0.02773 0.02967 0.03865 0.04333 Eigenvalues --- 0.04823 0.04963 0.05328 0.05587 0.05615 Eigenvalues --- 0.05684 0.05915 0.06209 0.06536 0.07037 Eigenvalues --- 0.07694 0.08079 0.08892 0.09302 0.12418 Eigenvalues --- 0.13407 0.14261 0.15234 0.15954 0.16001 Eigenvalues --- 0.16006 0.16011 0.16021 0.16042 0.16050 Eigenvalues --- 0.16111 0.16128 0.16359 0.16618 0.17528 Eigenvalues --- 0.18400 0.18551 0.20288 0.20535 0.22082 Eigenvalues --- 0.22514 0.22855 0.23165 0.23756 0.23965 Eigenvalues --- 0.24262 0.24403 0.24836 0.24972 0.25029 Eigenvalues --- 0.25376 0.25823 0.25862 0.26399 0.27045 Eigenvalues --- 0.28376 0.29437 0.30288 0.31313 0.31837 Eigenvalues --- 0.32605 0.33037 0.33779 0.34423 0.34474 Eigenvalues --- 0.34542 0.34564 0.34779 0.34891 0.35297 Eigenvalues --- 0.35410 0.35455 0.35485 0.35522 0.35556 Eigenvalues --- 0.35609 0.35739 0.35938 0.36091 0.36191 Eigenvalues --- 0.38604 0.41270 0.41787 0.41992 0.42532 Eigenvalues --- 0.42981 0.43748 0.43928 0.45792 0.46067 Eigenvalues --- 0.46875 0.47061 0.47276 0.47574 0.47945 Eigenvalues --- 0.48048 0.48757 0.50206 0.51748 0.52589 Eigenvalues --- 0.53275 0.54480 0.55581 0.56764 0.60853 Eigenvalues --- 0.61696 0.65086 1.26669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.71062327D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78849 0.21151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000005 0.000004 NO Predicted change in Energy=-5.269836D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715052 2.562904 2 9 0 -3.569145 -1.141885 1.732318 3 9 0 -7.010471 -1.112024 -1.437617 4 8 0 -0.873477 0.289521 -1.258825 5 7 0 -2.130153 2.040755 0.730034 6 7 0 1.550130 -1.017928 0.230148 7 7 0 -1.822764 2.742861 -0.383042 8 7 0 -3.484056 3.761745 0.750023 9 7 0 8.660233 0.931270 -1.670423 10 6 0 -1.561191 -0.210098 -0.138945 11 6 0 -0.886812 -1.562557 0.256364 12 6 0 -1.437738 0.801624 1.025179 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805411 -2.514200 -0.940380 15 6 0 0.478306 -1.383662 0.866437 16 6 0 -3.968969 -0.907074 0.462170 17 6 0 -3.519361 -0.243087 -1.770074 18 6 0 2.652039 -0.968860 1.055482 19 6 0 -5.304215 -1.134350 0.171265 20 6 0 -4.851055 -0.457122 -2.113406 21 6 0 -3.121530 2.659970 1.389434 22 6 0 2.404127 -1.316508 2.361228 23 6 0 -5.722504 -0.899726 -1.130313 24 6 0 3.948663 -0.565586 0.491679 25 6 0 -2.664985 3.762546 -0.327563 26 6 0 5.114082 -0.524608 1.273150 27 6 0 4.033021 -0.209935 -0.863090 28 6 0 6.325900 -0.140919 0.723252 29 6 0 5.239895 0.175392 -1.424868 30 6 0 6.396330 0.212362 -0.632986 31 6 0 7.644074 0.608575 -1.204821 32 1 0 -1.527243 -2.012062 1.021192 33 1 0 -0.379684 1.026512 1.181825 34 1 0 -1.858865 0.401622 1.947329 35 1 0 -0.152155 -2.101180 -1.710368 36 1 0 -1.796917 -2.678404 -1.369970 37 1 0 -0.404159 -3.480212 -0.623020 38 1 0 -1.071868 1.244833 -1.315722 39 1 0 -2.815575 0.094670 -2.522318 40 1 0 -5.989143 -1.481708 0.935503 41 1 0 -5.210969 -0.286995 -3.121826 42 1 0 -3.534965 2.283554 2.314775 43 1 0 3.087242 -1.361444 3.197302 44 1 0 -2.679221 4.528689 -1.090742 45 1 0 5.081680 -0.795729 2.323099 46 1 0 3.134182 -0.240075 -1.468338 47 1 0 7.219918 -0.113467 1.336943 48 1 0 5.293137 0.448521 -2.473440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076309 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130549 4.811436 7 N 5.931102 4.755612 6.548632 2.772548 1.351436 8 N 7.156887 5.001773 6.401172 4.786119 2.189809 9 N 9.352730 12.862126 15.805069 9.564145 11.109707 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672959 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659776 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140700 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141069 5.200818 6.618296 25 C 7.073234 5.395744 6.623964 4.017294 2.090244 26 C 4.702503 8.717241 12.437770 6.551684 7.704220 27 C 4.977127 8.086878 11.095160 4.947705 6.751916 28 C 6.077595 9.996602 13.545154 7.479635 8.732960 29 C 6.294649 9.449986 12.317836 6.116692 7.901949 30 C 6.767109 10.331473 13.496064 7.297104 8.826198 31 C 8.191692 11.722934 14.757044 8.523695 10.066297 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271533 3.895850 7.443262 2.596875 2.072908 34 H 3.416545 2.313807 6.347286 3.356037 2.059651 35 H 4.384790 4.944507 6.934647 2.537646 5.198429 36 H 4.784299 3.889199 5.444195 3.110253 5.176052 37 H 3.821157 4.586123 7.065072 3.851674 5.940613 38 H 5.208551 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851603 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867148 3.474774 6.139181 4.881630 2.131632 43 H 2.446142 6.819228 11.113438 6.186279 6.699521 44 H 8.006414 6.396642 7.120231 4.610803 3.131536 45 H 4.433272 8.677881 12.667405 7.033622 7.911639 46 H 4.909590 7.482783 10.182103 4.047925 6.143961 47 H 6.775666 10.845176 14.532697 8.509021 9.614200 48 H 7.118505 9.937698 12.445361 6.287106 8.240309 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961220 2.254297 0.000000 9 N 7.613482 10.715990 12.702516 0.000000 10 C 3.235604 2.974554 4.501468 10.398348 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587506 2.428937 3.609078 10.452373 1.547258 13 C 4.676024 3.424879 4.416612 11.840960 1.535096 14 C 3.026142 5.383524 7.029943 10.099635 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317708 4.702752 12.939250 2.577695 17 C 5.504635 3.703807 4.731894 12.236485 2.548745 18 C 1.377602 5.989164 7.753941 6.865817 4.444512 19 C 6.855586 5.240279 5.255444 14.236024 3.867907 20 C 6.839731 4.733350 5.278897 13.589657 3.844831 21 C 6.057663 2.198939 1.324455 12.294757 3.606646 22 C 2.315159 6.471175 7.940739 7.774675 4.816508 23 C 7.399732 5.388398 5.502330 14.508873 4.333005 24 C 2.454786 6.709719 8.604525 5.395753 5.557207 25 C 6.397747 1.323696 1.353540 11.750743 4.127450 26 C 3.746061 7.844690 9.621563 4.833155 6.830241 27 C 2.830684 6.575688 8.653487 4.833759 5.640886 28 C 4.880602 8.714402 10.557781 3.511179 7.934379 29 C 4.216333 7.586729 9.679846 3.511461 6.932314 30 C 5.073881 8.603453 10.589281 2.591980 7.984027 31 C 6.468447 9.739175 11.730268 1.163398 9.302861 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968098 2.734437 4.159938 9.479688 2.160925 34 H 4.072478 3.303534 3.919849 11.136430 2.194391 35 H 2.799430 5.293153 7.178369 9.319631 2.833892 36 H 4.064515 5.510427 6.986868 11.066707 2.768307 37 H 3.257297 6.387227 7.988552 10.135158 3.502384 38 H 3.792713 1.917766 4.052259 9.743609 1.934183 39 H 5.279520 3.546138 4.960093 11.537756 2.710504 40 H 7.586386 6.078179 5.814092 15.073736 4.730559 41 H 7.581718 5.306684 5.862230 14.000035 4.714273 42 H 6.411213 3.228129 2.153158 12.900904 4.016819 43 H 3.359273 7.332963 8.684366 7.746580 5.836443 44 H 7.099093 2.103221 2.150437 11.910528 4.961049 45 H 4.111163 8.216822 9.829393 5.633541 7.108611 46 H 2.449312 5.886178 8.045916 5.652444 4.880031 47 H 5.847182 9.637793 11.398983 3.494314 8.904799 48 H 4.844581 7.763363 9.920045 3.495027 7.270864 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582760 7.054376 5.333771 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689300 8.338095 6.625601 4.732210 27 C 5.223746 5.875204 7.086107 5.359667 4.123700 28 C 7.366292 7.826470 9.445890 7.697774 5.979906 29 C 6.586619 7.140426 8.356275 6.634332 5.509398 30 C 7.548870 8.029282 9.459572 7.706731 6.310196 31 C 8.923278 9.353581 10.760037 9.011961 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577702 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633609 5.711393 3.427791 5.397044 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836589 8.595469 6.947033 4.864009 46 H 4.570771 5.310859 6.255379 4.579386 3.716536 47 H 8.305816 8.711463 10.422778 8.680761 6.876344 48 H 7.048974 7.594057 8.615172 6.951279 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827447 4.543668 4.997740 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925048 7.809668 1.470285 9.275878 9.177869 25 C 4.912169 4.342337 7.250501 5.585155 5.076784 26 C 9.127200 9.158428 2.511253 10.494134 10.525079 27 C 8.140894 7.606721 2.482740 9.439725 8.975032 28 C 10.326639 10.156588 3.780624 11.685511 11.535638 29 C 9.462337 8.776040 3.762771 10.744362 10.134172 30 C 10.482935 9.991063 4.273865 11.805219 11.364134 31 C 11.829574 11.210135 5.702428 13.137335 12.573364 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169419 5.116661 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348455 3.009595 5.347764 4.130453 3.848967 37 H 4.528415 4.636722 4.297047 5.490400 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714918 4.803140 7.102326 4.405332 5.371423 43 H 7.581393 8.341028 2.220567 8.923285 9.593643 44 H 5.798491 4.892563 7.953091 6.368144 5.533626 45 H 9.240654 9.541351 2.745902 10.611873 10.883770 46 H 7.390974 6.660382 2.670816 8.642602 8.014190 47 H 11.251054 11.180450 4.655795 12.619624 12.559116 48 H 9.810303 8.867535 4.630082 11.036477 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822903 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946334 0.000000 26 C 8.830649 3.025703 11.106258 1.403773 9.025290 27 C 8.031053 3.778098 9.783532 1.403212 7.805811 28 C 9.876371 4.409680 12.213744 2.425948 9.857853 29 C 9.165525 4.960027 11.018931 2.426825 8.749794 30 C 10.033475 5.219238 12.179911 2.803774 9.736762 31 C 11.262176 6.624175 13.451615 4.232355 10.816368 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824962 6.132056 4.663225 3.871271 34 H 2.646829 4.614800 5.108141 6.064799 4.137726 35 H 6.410500 4.871158 5.727892 4.901405 6.527614 36 H 6.153628 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633985 5.933047 5.355806 7.593166 38 H 3.677172 5.671240 5.124639 5.634718 3.139006 39 H 4.687876 7.285996 3.372942 7.434719 4.277025 40 H 5.057940 8.515102 2.162728 9.989807 6.336210 41 H 5.779431 9.439992 2.145514 9.850578 5.539740 42 H 1.081145 6.945172 5.175639 8.212550 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471604 44 H 3.136721 8.480734 6.223410 8.507911 1.081489 45 H 8.950208 2.727995 11.343159 2.165823 9.370950 46 H 7.463984 4.044412 8.887648 2.147325 7.138115 47 H 10.707018 5.068364 13.198934 3.408810 10.747342 48 H 9.519397 5.902180 11.178825 3.409979 8.883651 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709271 5.018211 6.821879 6.252913 7.061922 34 H 7.066428 6.556430 8.293557 7.862270 8.651132 35 H 6.254615 4.670159 7.192380 5.859906 7.028220 36 H 7.706285 6.351255 8.763593 7.593675 8.719460 37 H 6.540798 5.517328 7.632629 6.772131 7.738337 38 H 6.935356 5.327393 7.797737 6.402654 7.570080 39 H 8.812977 7.053304 9.703392 8.130284 9.404395 40 H 11.149514 10.261389 12.389635 11.593474 12.598809 41 H 11.224035 9.516258 12.161633 10.597831 11.881628 42 H 9.152965 8.578504 10.278505 9.768698 10.564552 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584330 8.219524 10.304757 9.042967 10.060112 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381613 3.252019 0.000000 34 H 10.014226 2.606448 1.778893 0.000000 35 H 8.269192 3.059450 4.266029 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527126 1.776036 37 H 9.046034 2.473907 4.854752 4.877653 1.774137 38 H 8.739838 4.034339 2.600869 3.460906 3.492480 39 H 10.554817 4.319096 4.530185 4.581186 3.546101 40 H 13.957610 4.494126 6.149624 4.650798 6.438541 41 H 13.028011 5.806056 6.602123 6.116137 5.556535 42 H 11.839089 4.914939 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667339 5.397667 5.926730 44 H 11.043131 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869374 7.053085 6.735435 46 H 4.596605 5.573740 4.579832 6.083508 3.784481 47 H 2.676157 8.956405 7.686192 9.113846 8.220983 48 H 2.676175 8.048883 6.773177 8.408123 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357818 4.701338 43 H 6.815377 5.592309 6.667703 8.347310 9.354730 44 H 7.266265 8.338894 3.663047 4.661386 7.154447 45 H 8.031084 6.780892 7.434451 9.307928 11.178511 46 H 5.501896 4.871643 4.463082 6.051656 9.516047 47 H 9.757540 8.561716 8.811091 10.753992 13.285802 48 H 7.827144 7.163671 6.518260 8.116577 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610420 0.000000 44 H 5.807396 4.167790 9.291560 0.000000 45 H 11.655240 9.150334 2.249899 10.011759 0.000000 46 H 8.507512 8.072061 4.798736 7.528569 4.298429 47 H 13.207485 11.062069 4.700786 11.199831 2.451540 48 H 10.549769 10.209297 6.348170 9.061905 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366163378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3430 494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2612. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3541 2997. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003133 -0.000002118 2 9 0.000000311 -0.000002331 -0.000000768 3 9 -0.000000177 0.000001404 -0.000000207 4 8 -0.000000191 0.000001495 0.000000610 5 7 -0.000000083 -0.000001015 0.000003033 6 7 0.000000079 -0.000000250 -0.000001414 7 7 -0.000000122 0.000000330 0.000003734 8 7 -0.000000080 -0.000001192 0.000005321 9 7 -0.000000304 0.000002448 -0.000000033 10 6 -0.000000034 0.000000090 0.000000066 11 6 0.000000114 -0.000000403 -0.000001682 12 6 0.000000123 -0.000001347 0.000001294 13 6 -0.000000093 0.000000412 -0.000000004 14 6 -0.000000028 0.000001080 -0.000002868 15 6 0.000000192 -0.000001056 -0.000001621 16 6 0.000000139 -0.000000773 -0.000000421 17 6 -0.000000231 0.000001986 0.000000378 18 6 0.000000170 -0.000001199 -0.000001429 19 6 0.000000105 -0.000000496 -0.000000450 20 6 -0.000000275 0.000002350 0.000000265 21 6 0.000000106 -0.000001875 0.000003813 22 6 0.000000404 -0.000002826 -0.000001831 23 6 -0.000000142 0.000001084 -0.000000149 24 6 0.000000096 -0.000000432 -0.000001191 25 6 -0.000000266 0.000000319 0.000005137 26 6 0.000000276 -0.000001347 -0.000001252 27 6 -0.000000099 0.000001258 -0.000000815 28 6 0.000000125 -0.000000595 -0.000001072 29 6 -0.000000165 0.000001986 -0.000000398 30 6 -0.000000094 0.000001072 -0.000000619 31 6 -0.000000280 0.000001802 -0.000000242 32 1 0.000000253 -0.000001355 -0.000002131 33 1 0.000000139 -0.000001503 0.000001436 34 1 0.000000272 -0.000002513 0.000000881 35 1 -0.000000156 0.000002076 -0.000002444 36 1 -0.000000069 0.000001576 -0.000002909 37 1 0.000000072 0.000000724 -0.000004107 38 1 -0.000000268 0.000001528 0.000001829 39 1 -0.000000392 0.000002947 0.000000660 40 1 0.000000204 -0.000001469 -0.000000813 41 1 -0.000000463 0.000003567 0.000000541 42 1 0.000000247 -0.000003028 0.000003415 43 1 0.000000542 -0.000003809 -0.000002036 44 1 -0.000000379 0.000001187 0.000006091 45 1 0.000000374 -0.000002647 -0.000001626 46 1 -0.000000224 0.000001935 -0.000000643 47 1 0.000000198 -0.000001332 -0.000001101 48 1 -0.000000405 0.000003272 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000018 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 23 24 25 26 27 28 122 Trust test= 0.00D+00 RLast= 1.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00037 0.00244 0.00321 0.00336 0.00488 Eigenvalues --- 0.00563 0.00987 0.01226 0.01462 0.01517 Eigenvalues --- 0.01797 0.01863 0.01927 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02453 Eigenvalues --- 0.02507 0.02771 0.02967 0.03870 0.04130 Eigenvalues --- 0.04811 0.04961 0.05332 0.05588 0.05618 Eigenvalues --- 0.05688 0.05925 0.06211 0.06512 0.06975 Eigenvalues --- 0.07701 0.08076 0.08893 0.09304 0.12418 Eigenvalues --- 0.13480 0.14262 0.15122 0.15961 0.16001 Eigenvalues --- 0.16006 0.16011 0.16018 0.16041 0.16048 Eigenvalues --- 0.16111 0.16128 0.16354 0.16585 0.17526 Eigenvalues --- 0.18388 0.18555 0.20157 0.20722 0.22096 Eigenvalues --- 0.22512 0.22834 0.23168 0.23741 0.23983 Eigenvalues --- 0.24262 0.24422 0.24839 0.24974 0.25027 Eigenvalues --- 0.25368 0.25831 0.25873 0.26407 0.27043 Eigenvalues --- 0.28376 0.29440 0.30282 0.31219 0.31939 Eigenvalues --- 0.32541 0.33243 0.33759 0.34429 0.34486 Eigenvalues --- 0.34544 0.34578 0.34784 0.34903 0.35314 Eigenvalues --- 0.35410 0.35466 0.35484 0.35522 0.35558 Eigenvalues --- 0.35612 0.35736 0.35926 0.36089 0.36182 Eigenvalues --- 0.38560 0.41263 0.41763 0.42046 0.42512 Eigenvalues --- 0.42996 0.43717 0.43951 0.45770 0.46154 Eigenvalues --- 0.46873 0.47150 0.47292 0.47586 0.47943 Eigenvalues --- 0.48022 0.48825 0.50180 0.51746 0.52656 Eigenvalues --- 0.53209 0.54677 0.55573 0.56738 0.60910 Eigenvalues --- 0.61663 0.65175 1.26618 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-4.14786079D-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= 3.66731973D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 3.12089 -0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00001 -0.00001 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 0.00000 -0.00000 -0.00000 1.10566 D12 -3.11965 -0.00000 0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 D14 -2.06870 -0.00000 0.00000 -0.00000 -0.00000 -2.06871 D15 -0.01084 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D17 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12050 0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13687 -0.00000 0.00000 0.00000 0.00000 -3.13687 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22471 -0.00000 0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00000 -0.00000 -2.93994 D38 -0.89216 0.00000 0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15760 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92809 0.00000 0.00000 0.00001 0.00001 1.92810 D64 -1.24483 -0.00000 0.00000 0.00001 0.00001 -1.24483 D65 -2.17191 0.00000 0.00000 0.00001 0.00001 -2.17190 D66 0.93835 -0.00000 0.00000 0.00001 0.00001 0.93836 D67 -0.10964 0.00000 0.00000 0.00001 0.00001 -0.10963 D68 3.00062 -0.00000 0.00000 0.00001 0.00001 3.00063 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 -0.00000 0.00000 0.00001 0.00001 3.13916 D87 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00170 D89 -3.11638 0.00000 0.00000 0.00006 0.00006 -3.11631 D90 0.02559 0.00000 0.00000 0.00006 0.00006 0.02565 D91 0.02446 0.00000 0.00000 0.00006 0.00006 0.02452 D92 -3.11676 0.00000 0.00000 0.00006 0.00006 -3.11670 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00258 -0.00000 0.00000 0.00001 0.00001 0.00259 D103 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D104 -3.13938 0.00000 0.00000 0.00001 0.00001 -3.13937 D105 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 -0.00001 -0.00001 3.13947 D112 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 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=-3.672764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715048 2.562915 2 9 0 -3.569145 -1.141872 1.732324 3 9 0 -7.010469 -1.112032 -1.437614 4 8 0 -0.873474 0.289511 -1.258827 5 7 0 -2.130151 2.040759 0.730018 6 7 0 1.550129 -1.017927 0.230157 7 7 0 -1.822759 2.742858 -0.383062 8 7 0 -3.484055 3.761749 0.749991 9 7 0 8.660223 0.931289 -1.670424 10 6 0 -1.561189 -0.210100 -0.138944 11 6 0 -0.886813 -1.562557 0.256375 12 6 0 -1.437737 0.801630 1.025173 13 6 0 -3.038172 -0.457751 -0.476157 14 6 0 -0.805412 -2.514209 -0.940362 15 6 0 0.478305 -1.383659 0.866447 16 6 0 -3.968968 -0.907070 0.462174 17 6 0 -3.519359 -0.243099 -1.770074 18 6 0 2.652040 -0.968860 1.055489 19 6 0 -5.304214 -1.134348 0.171269 20 6 0 -4.851053 -0.457135 -2.113405 21 6 0 -3.121529 2.659978 1.389410 22 6 0 2.404129 -1.316508 2.361236 23 6 0 -5.722503 -0.899733 -1.130311 24 6 0 3.948663 -0.565586 0.491684 25 6 0 -2.664980 3.762543 -0.327593 26 6 0 5.114098 -0.524679 1.273134 27 6 0 4.033002 -0.209863 -0.863068 28 6 0 6.325913 -0.140985 0.723235 29 6 0 5.239874 0.175469 -1.424847 30 6 0 6.396325 0.212371 -0.632985 31 6 0 7.644066 0.608589 -1.204822 32 1 0 -1.527244 -2.012056 1.021207 33 1 0 -0.379682 1.026518 1.181817 34 1 0 -1.858864 0.401635 1.947325 35 1 0 -0.152155 -2.101195 -1.710353 36 1 0 -1.796918 -2.678416 -1.369950 37 1 0 -0.404161 -3.480219 -0.622994 38 1 0 -1.071865 1.244822 -1.315730 39 1 0 -2.815572 0.094653 -2.522320 40 1 0 -5.989143 -1.481700 0.935509 41 1 0 -5.210965 -0.287015 -3.121827 42 1 0 -3.534967 2.283569 2.314754 43 1 0 3.087245 -1.361440 3.197309 44 1 0 -2.679215 4.528680 -1.090777 45 1 0 5.081710 -0.795864 2.323067 46 1 0 3.134151 -0.239950 -1.468300 47 1 0 7.219944 -0.113589 1.336909 48 1 0 5.293102 0.448657 -2.473405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076317 3.633795 6.201309 2.932850 0.000000 6 N 2.562360 5.336557 8.722050 3.130546 4.811432 7 N 5.931110 4.755613 6.548634 2.772547 1.351436 8 N 7.156897 5.001771 6.401168 4.786117 2.189808 9 N 9.352730 12.862120 15.805061 9.564135 11.109690 10 C 3.861739 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369595 2.392942 3.841108 12 C 3.672967 2.969877 6.386139 2.407761 1.449826 13 C 5.017738 2.372201 4.139037 2.420101 2.919232 14 C 3.916032 4.082252 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839912 3.023838 4.306889 16 C 5.229524 1.352136 3.591926 3.738413 3.484636 17 C 6.259465 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979987 4.401001 5.659778 19 C 6.536649 2.333969 2.345274 4.868676 4.524178 20 C 7.405263 4.111178 2.355560 4.136293 4.661313 21 C 5.959668 3.843438 6.110973 4.205476 1.342037 22 C 1.712012 6.008830 10.154198 5.140703 5.872972 23 C 7.497747 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641252 11.141067 5.200815 6.618294 25 C 7.073243 5.395745 6.623964 4.017293 2.090245 26 C 4.702504 8.717252 12.437776 6.551698 7.704257 27 C 4.977126 8.086863 11.095147 4.947677 6.751865 28 C 6.077596 9.996610 13.545158 7.479644 8.732987 29 C 6.294649 9.449970 12.317822 6.116666 7.901900 30 C 6.767109 10.331469 13.496059 7.297096 8.826186 31 C 8.191692 11.722928 14.757037 8.523686 10.066282 32 H 2.767191 2.330722 6.076315 3.305023 4.107748 33 H 3.271542 3.895850 7.443263 2.596874 2.072909 34 H 3.416553 2.313807 6.347286 3.356036 2.059651 35 H 4.384787 4.944506 6.934645 2.537646 5.198428 36 H 4.784296 3.889198 5.444194 3.110255 5.176053 37 H 3.821151 4.586122 7.065071 3.851675 5.940613 38 H 5.208556 4.606881 6.390356 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609881 5.841435 5.228935 41 H 8.360951 5.195106 2.599123 4.755731 5.454050 42 H 5.867159 3.474772 6.139176 4.881628 2.131632 43 H 2.446143 6.819232 11.113440 6.186282 6.699530 44 H 8.006423 6.396643 7.120231 4.610803 3.131536 45 H 4.433273 8.677903 12.667418 7.033649 7.911711 46 H 4.909588 7.482756 10.182082 4.047872 6.143867 47 H 6.775668 10.845191 14.532705 8.509039 9.614249 48 H 7.118503 9.937674 12.445340 6.287065 8.240230 6 7 8 9 10 6 N 0.000000 7 N 5.088803 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613480 10.715969 12.702496 0.000000 10 C 3.235602 2.974555 4.501467 10.398340 0.000000 11 C 2.497197 4.452131 5.944540 10.053741 1.562114 12 C 3.587503 2.428937 3.609078 10.452361 1.547258 13 C 4.676022 3.424879 4.416608 11.840952 1.535096 14 C 3.026144 5.383524 7.029941 10.099638 2.553896 15 C 1.299012 4.887158 6.495312 8.873470 2.558826 16 C 5.525084 4.317710 4.702749 12.939243 2.577695 17 C 5.504633 3.703808 4.731889 12.236475 2.548745 18 C 1.377602 5.989166 7.753944 6.865816 4.444512 19 C 6.855585 5.240281 5.255441 14.236017 3.867907 20 C 6.839730 4.733351 5.278892 13.589648 3.844831 21 C 6.057660 2.198939 1.324455 12.294741 3.606644 22 C 2.315159 6.471183 7.940750 7.774676 4.816512 23 C 7.399731 5.388400 5.502326 14.508865 4.333005 24 C 2.454785 6.709716 8.604525 5.395752 5.557205 25 C 6.397744 1.323696 1.353540 11.750720 4.127449 26 C 3.746060 7.844728 9.621610 4.833155 6.830255 27 C 2.830683 6.575630 8.653428 4.833759 5.640863 28 C 4.880601 8.714430 10.557818 3.511179 7.934388 29 C 4.216332 7.586672 9.679786 3.511461 6.932292 30 C 5.073880 8.603439 10.589269 2.591980 7.984021 31 C 6.468445 9.739156 11.730251 1.163398 9.302853 32 H 3.329306 4.966740 6.102416 10.940413 2.143396 33 H 2.968094 2.734437 4.159940 9.479675 2.160925 34 H 4.072476 3.303534 3.919849 11.136419 2.194391 35 H 2.799432 5.293153 7.178367 9.319633 2.833891 36 H 4.064516 5.510429 6.986866 11.066709 2.768307 37 H 3.257299 6.387227 7.988550 10.135164 3.502384 38 H 3.792710 1.917765 4.052257 9.743595 1.934182 39 H 5.279518 3.546138 4.960088 11.537745 2.710504 40 H 7.586385 6.078181 5.814089 15.073730 4.730559 41 H 7.581717 5.306685 5.862224 14.000025 4.714273 42 H 6.411211 3.228129 2.153158 12.900890 4.016817 43 H 3.359273 7.332971 8.684377 7.746581 5.836447 44 H 7.099089 2.103221 2.150437 11.910503 4.961049 45 H 4.111161 8.216896 9.829483 5.633541 7.108637 46 H 2.449312 5.886072 8.045810 5.652445 4.879989 47 H 5.847181 9.637845 11.399048 3.494313 8.904816 48 H 4.844581 7.763270 9.919947 3.495027 7.270831 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438923 4.407585 2.451916 4.835180 5.829490 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634216 6.128985 5.439054 22 C 3.914240 4.586012 6.197330 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178841 6.532323 24 C 4.942787 5.582758 7.054374 5.333770 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174294 6.689328 8.338105 6.625586 4.732210 27 C 5.223745 5.875164 7.086089 5.359686 4.123699 28 C 7.366290 7.826490 9.445897 7.697762 5.979905 29 C 6.586618 7.140389 8.356257 6.634348 5.509397 30 C 7.548869 8.029273 9.459566 7.706733 6.310195 31 C 8.923276 9.353571 10.760030 9.011963 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543055 1.090968 2.748133 36 H 2.172181 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147964 5.092832 3.427755 5.608568 6.468560 41 H 5.633609 5.711393 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408192 5.626056 43 H 4.947997 5.465575 7.199426 5.796721 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362570 6.836644 8.595490 6.947005 4.864008 46 H 4.570770 5.310786 6.255346 4.579424 3.716535 47 H 8.305815 8.711500 10.422792 8.680741 6.876344 48 H 7.048973 7.593999 8.615144 6.951307 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309114 6.827450 4.543665 4.997736 22 C 6.662615 7.301207 1.373788 8.015465 8.567298 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809666 1.470285 9.275876 9.177867 25 C 4.912168 4.342336 7.250503 5.585155 5.076783 26 C 9.127210 9.158437 2.511254 10.494142 10.525086 27 C 8.140878 7.606702 2.482739 9.439710 8.975017 28 C 10.326646 10.156594 3.780624 11.685516 11.535642 29 C 9.462321 8.776021 3.762771 10.744348 10.134156 30 C 10.482930 9.991056 4.273865 11.805214 11.364127 31 C 11.829567 11.210127 5.702427 13.137329 12.573356 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492567 3.631643 5.471889 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098240 5.569471 4.994499 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297044 5.490399 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803135 7.102330 4.405328 5.371418 43 H 7.581396 8.341031 2.220566 8.923288 9.593645 44 H 5.798491 4.892562 7.953093 6.368145 5.533625 45 H 9.240674 9.541370 2.745902 10.611890 10.883786 46 H 7.390946 6.660350 2.670815 8.642577 8.014163 47 H 11.251068 11.180462 4.655795 12.619635 12.559126 48 H 9.810278 8.867506 4.630082 11.036454 10.190875 21 22 23 24 25 21 C 0.000000 22 C 6.876757 0.000000 23 C 5.077952 8.854758 0.000000 24 C 7.822902 2.538640 9.811929 0.000000 25 C 2.090977 7.663056 5.632904 7.946332 0.000000 26 C 8.830692 3.025704 11.106265 1.403773 9.025334 27 C 8.031001 3.778098 9.783518 1.403212 7.805749 28 C 9.876404 4.409681 12.213748 2.425948 9.857887 29 C 9.165473 4.960027 11.018916 2.426825 8.749731 30 C 10.033465 5.219239 12.179905 2.803774 9.736747 31 C 11.262162 6.624176 13.451608 4.232355 10.816349 32 H 4.950275 4.211313 4.844221 5.688429 6.038186 33 H 3.198283 3.824970 6.132056 4.663223 3.871272 34 H 2.646830 4.614807 5.108141 6.064798 4.137726 35 H 6.410498 4.871155 5.727890 4.901404 6.527613 36 H 6.153626 5.781465 4.316405 6.398549 6.582248 37 H 7.009699 4.633979 5.933046 5.355806 7.593166 38 H 3.677170 5.671245 5.124640 5.634715 3.139005 39 H 4.687872 7.285998 3.372942 7.434716 4.277022 40 H 5.057937 8.515104 2.162728 9.989806 6.336210 41 H 5.779427 9.439994 2.145514 9.850576 5.539738 42 H 1.081145 6.945184 5.175634 8.212550 3.150593 43 H 7.615063 1.080595 9.826145 2.948870 8.471613 44 H 3.136721 8.480743 6.223410 8.507908 1.081489 45 H 8.950290 2.727997 11.343175 2.165823 9.371034 46 H 7.463888 4.044410 8.887624 2.147325 7.138003 47 H 10.707077 5.068366 13.198943 3.408810 10.747403 48 H 9.519312 5.902179 11.178802 3.409979 8.883548 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810520 6.141232 8.078476 7.520793 8.394484 33 H 5.709305 5.018164 6.821903 6.252871 7.061913 34 H 7.066455 6.556396 8.293576 7.862238 8.651125 35 H 6.254600 4.670179 7.192367 5.859923 7.028222 36 H 7.706272 6.351272 8.763582 7.593690 8.719461 37 H 6.540772 5.517361 7.632608 6.772160 7.738341 38 H 6.935379 5.327352 7.797753 6.402614 7.570069 39 H 8.812985 7.053285 9.703397 8.130264 9.404387 40 H 11.149521 10.261376 12.389640 11.593460 12.598804 41 H 11.224041 9.516243 12.161636 10.597815 11.881621 42 H 9.153008 8.578456 10.278538 9.768651 10.564544 43 H 2.917319 4.325187 4.254353 5.325432 5.300759 44 H 9.584375 8.219459 10.304792 9.042899 10.060096 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146750 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381601 3.252018 0.000000 34 H 10.014217 2.606448 1.778893 0.000000 35 H 8.269193 3.059450 4.266029 4.749276 0.000000 36 H 9.998193 2.496876 4.716631 4.527126 1.776036 37 H 9.046039 2.473907 4.854752 4.877653 1.774137 38 H 8.739825 4.034339 2.600868 3.460905 3.492481 39 H 10.554808 4.319096 4.530184 4.581185 3.546101 40 H 13.957604 4.494125 6.149624 4.650798 6.438539 41 H 13.028003 5.806057 6.602123 6.116136 5.556534 42 H 11.839078 4.914937 3.580440 2.546762 6.846243 43 H 6.635088 5.143174 4.667347 5.397674 5.926728 44 H 11.043109 6.969127 4.766307 5.189946 7.122159 45 H 4.580847 6.844869 5.869440 7.053138 6.735407 46 H 4.596605 5.573742 4.579747 6.083447 3.784525 47 H 2.676157 8.956402 7.686235 9.113880 8.220963 48 H 2.676175 8.048884 6.773112 8.408073 6.060926 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508468 5.357813 4.701334 43 H 6.815375 5.592304 6.667707 8.347312 9.354732 44 H 7.266266 8.338894 3.663046 4.661384 7.154448 45 H 8.031059 6.780842 7.434495 9.307946 11.178527 46 H 5.501930 4.871707 4.463003 6.051621 9.516025 47 H 9.757521 8.561681 8.811121 10.754004 13.285813 48 H 7.827170 7.163720 6.518197 8.116546 11.943033 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485522 7.610433 0.000000 44 H 5.807395 4.167790 9.291569 0.000000 45 H 11.655255 9.150415 2.249903 10.011846 0.000000 46 H 8.507487 8.071975 4.798734 7.528452 4.298429 47 H 13.207494 11.062127 4.700789 11.199896 2.451540 48 H 10.549744 10.209220 6.348169 9.061793 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369236946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2986. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2422 912. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000491 -0.000003310 -0.000002095 2 9 0.000000323 -0.000002325 -0.000000745 3 9 -0.000000098 0.000001413 -0.000000186 4 8 -0.000000210 0.000001429 0.000000569 5 7 0.000000145 -0.000001159 0.000002779 6 7 0.000000140 -0.000000286 -0.000001364 7 7 -0.000000122 0.000000504 0.000003810 8 7 0.000000024 -0.000000898 0.000005264 9 7 -0.000000184 0.000002479 -0.000000091 10 6 0.000000042 0.000000112 0.000000082 11 6 0.000000101 -0.000000366 -0.000001623 12 6 0.000000109 -0.000001382 0.000001360 13 6 0.000000031 0.000000421 0.000000064 14 6 0.000000006 0.000001115 -0.000002869 15 6 0.000000163 -0.000000965 -0.000001661 16 6 0.000000000 -0.000000828 -0.000000353 17 6 -0.000000336 0.000001984 0.000000227 18 6 0.000000271 -0.000001271 -0.000001562 19 6 0.000000095 -0.000000487 -0.000000498 20 6 -0.000000333 0.000002331 0.000000312 21 6 -0.000000073 -0.000001802 0.000003872 22 6 0.000000380 -0.000002667 -0.000001901 23 6 -0.000000143 0.000001109 -0.000000169 24 6 0.000000096 -0.000000455 -0.000001137 25 6 -0.000000370 0.000000005 0.000005176 26 6 0.000000143 -0.000001348 -0.000001326 27 6 -0.000000148 0.000001217 -0.000000701 28 6 0.000000124 -0.000000627 -0.000000887 29 6 -0.000000282 0.000001975 -0.000000536 30 6 -0.000000052 0.000001078 -0.000000593 31 6 -0.000000332 0.000001804 -0.000000216 32 1 0.000000238 -0.000001353 -0.000002157 33 1 0.000000110 -0.000001489 0.000001445 34 1 0.000000268 -0.000002512 0.000000907 35 1 -0.000000154 0.000002068 -0.000002457 36 1 -0.000000083 0.000001582 -0.000002905 37 1 0.000000067 0.000000732 -0.000004101 38 1 -0.000000251 0.000001566 0.000001804 39 1 -0.000000367 0.000002947 0.000000647 40 1 0.000000210 -0.000001463 -0.000000818 41 1 -0.000000448 0.000003569 0.000000549 42 1 0.000000216 -0.000003091 0.000003517 43 1 0.000000515 -0.000003803 -0.000002002 44 1 -0.000000369 0.000001161 0.000006114 45 1 0.000000430 -0.000002596 -0.000001645 46 1 -0.000000188 0.000001921 -0.000000646 47 1 0.000000195 -0.000001311 -0.000001107 48 1 -0.000000393 0.000003273 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006114 RMS 0.000001649 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 0.000000039 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 24 25 26 27 28 123 DE= -8.19D-12 DEPred=-3.67D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00046 0.00239 0.00310 0.00335 0.00480 Eigenvalues --- 0.00566 0.00988 0.01210 0.01455 0.01518 Eigenvalues --- 0.01797 0.01865 0.01922 0.02056 0.02066 Eigenvalues --- 0.02126 0.02132 0.02161 0.02167 0.02178 Eigenvalues --- 0.02189 0.02198 0.02206 0.02217 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02286 0.02452 Eigenvalues --- 0.02507 0.02776 0.02966 0.03859 0.04267 Eigenvalues --- 0.04829 0.04963 0.05326 0.05589 0.05621 Eigenvalues --- 0.05681 0.05921 0.06209 0.06516 0.07001 Eigenvalues --- 0.07683 0.08006 0.08877 0.09308 0.12425 Eigenvalues --- 0.13245 0.14216 0.15060 0.15962 0.16000 Eigenvalues --- 0.16005 0.16011 0.16019 0.16037 0.16048 Eigenvalues --- 0.16099 0.16128 0.16365 0.16598 0.17526 Eigenvalues --- 0.18364 0.18537 0.20260 0.20507 0.22058 Eigenvalues --- 0.22506 0.22848 0.23160 0.23755 0.23932 Eigenvalues --- 0.24262 0.24388 0.24830 0.24976 0.25029 Eigenvalues --- 0.25375 0.25771 0.25857 0.26379 0.27042 Eigenvalues --- 0.28375 0.29437 0.30210 0.31292 0.31567 Eigenvalues --- 0.32513 0.32849 0.33775 0.34429 0.34485 Eigenvalues --- 0.34540 0.34585 0.34785 0.34876 0.35313 Eigenvalues --- 0.35410 0.35448 0.35484 0.35523 0.35552 Eigenvalues --- 0.35605 0.35735 0.35935 0.36069 0.36170 Eigenvalues --- 0.38526 0.41230 0.41669 0.41945 0.42526 Eigenvalues --- 0.42944 0.43703 0.43970 0.45779 0.45979 Eigenvalues --- 0.46860 0.47000 0.47264 0.47578 0.47954 Eigenvalues --- 0.48030 0.48802 0.50163 0.51574 0.52643 Eigenvalues --- 0.53050 0.54228 0.55565 0.56732 0.60794 Eigenvalues --- 0.61690 0.64968 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.61388770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19788 0.80212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 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 0.000229 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.555922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715039 2.562910 2 9 0 -3.569146 -1.141888 1.732316 3 9 0 -7.010467 -1.112032 -1.437625 4 8 0 -0.873476 0.289525 -1.258821 5 7 0 -2.130160 2.040756 0.730035 6 7 0 1.550132 -1.017926 0.230150 7 7 0 -1.822767 2.742865 -0.383039 8 7 0 -3.484068 3.761743 0.750020 9 7 0 8.660236 0.931256 -1.670430 10 6 0 -1.561191 -0.210095 -0.138943 11 6 0 -0.886811 -1.562553 0.256368 12 6 0 -1.437743 0.801627 1.025182 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805408 -2.514197 -0.940375 15 6 0 0.478307 -1.383655 0.866441 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519359 -0.243087 -1.770074 18 6 0 2.652041 -0.968855 1.055484 19 6 0 -5.304213 -1.134356 0.171260 20 6 0 -4.851052 -0.457124 -2.113409 21 6 0 -3.121540 2.659968 1.389432 22 6 0 2.404128 -1.316497 2.361232 23 6 0 -5.722502 -0.899732 -1.130318 24 6 0 3.948665 -0.565585 0.491679 25 6 0 -2.664992 3.762547 -0.327563 26 6 0 5.114088 -0.524621 1.273146 27 6 0 4.033020 -0.209925 -0.863088 28 6 0 6.325906 -0.140936 0.723246 29 6 0 5.239895 0.175398 -1.424868 30 6 0 6.396333 0.212355 -0.632990 31 6 0 7.644077 0.608564 -1.204827 32 1 0 -1.527241 -2.012058 1.021196 33 1 0 -0.379689 1.026517 1.181830 34 1 0 -1.858870 0.401624 1.947331 35 1 0 -0.152152 -2.101177 -1.710364 36 1 0 -1.796914 -2.678403 -1.369965 37 1 0 -0.404155 -3.480208 -0.623014 38 1 0 -1.071868 1.244837 -1.315717 39 1 0 -2.815573 0.094673 -2.522317 40 1 0 -5.989142 -1.481715 0.935497 41 1 0 -5.210964 -0.286996 -3.121829 42 1 0 -3.534979 2.283550 2.314771 43 1 0 3.087243 -1.361429 3.197306 44 1 0 -2.679227 4.528690 -1.090741 45 1 0 5.081688 -0.795752 2.323092 46 1 0 3.134178 -0.240055 -1.468333 47 1 0 7.219926 -0.113495 1.336933 48 1 0 5.293134 0.448536 -2.473438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076305 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336560 8.722051 3.130549 4.811441 7 N 5.931097 4.755614 6.548634 2.772548 1.351436 8 N 7.156884 5.001773 6.401169 4.786118 2.189808 9 N 9.352730 12.862130 15.805068 9.564146 11.109719 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672956 2.969877 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.400999 5.659781 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843440 6.110973 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140698 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641256 11.141068 5.200818 6.618304 25 C 7.073230 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717248 12.437772 6.551687 7.704236 27 C 4.977126 8.086879 11.095157 4.947702 6.751918 28 C 6.077595 9.996608 13.545155 7.479638 8.732976 29 C 6.294649 9.449987 12.317833 6.116690 7.901953 30 C 6.767109 10.331477 13.496063 7.297105 8.826209 31 C 8.191692 11.722937 14.757043 8.523696 10.066309 32 H 2.767192 2.330722 6.076316 3.305023 4.107747 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944505 6.934643 2.537647 5.198429 36 H 4.784300 3.889194 5.444192 3.110255 5.176052 37 H 3.821160 4.586119 7.065070 3.851675 5.940613 38 H 5.208546 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755732 5.454049 42 H 5.867148 3.474773 6.139175 4.881628 2.131632 43 H 2.446142 6.819231 11.113440 6.186276 6.699521 44 H 8.006410 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677889 12.667408 7.033626 7.911659 46 H 4.909590 7.482781 10.182098 4.047918 6.143954 47 H 6.775667 10.845184 14.532699 8.509026 9.614220 48 H 7.118504 9.937697 12.445356 6.287102 8.240309 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613481 10.716000 12.702533 0.000000 10 C 3.235606 2.974555 4.501468 10.398351 0.000000 11 C 2.497197 4.452132 5.944540 10.053742 1.562114 12 C 3.587512 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424880 4.416610 11.840962 1.535096 14 C 3.026140 5.383525 7.029941 10.099631 2.553896 15 C 1.299012 4.887158 6.495313 8.873471 2.558826 16 C 5.525087 4.317711 4.702751 12.939252 2.577695 17 C 5.504635 3.703808 4.731890 12.236484 2.548745 18 C 1.377602 5.989167 7.753947 6.865816 4.444513 19 C 6.855587 5.240282 5.255443 14.236025 3.867906 20 C 6.839731 4.733351 5.278893 13.589655 3.844831 21 C 6.057669 2.198939 1.324455 12.294774 3.606644 22 C 2.315159 6.471173 7.940741 7.774675 4.816508 23 C 7.399732 5.388401 5.502327 14.508872 4.333005 24 C 2.454786 6.709725 8.604535 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750757 4.127450 26 C 3.746061 7.844704 9.621583 4.833155 6.830246 27 C 2.830684 6.575687 8.653489 4.833759 5.640885 28 C 4.880602 8.714416 10.557803 3.511179 7.934384 29 C 4.216332 7.586731 9.679851 3.511461 6.932314 30 C 5.073881 8.603462 10.589296 2.591979 7.984030 31 C 6.468446 9.739185 11.730284 1.163398 9.302863 32 H 3.329306 4.966740 6.102416 10.940413 2.143396 33 H 2.968105 2.734436 4.159939 9.479699 2.160925 34 H 4.072484 3.303534 3.919849 11.136440 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833892 36 H 4.064513 5.510429 6.986866 11.066702 2.768307 37 H 3.257293 6.387228 7.988550 10.135151 3.502384 38 H 3.792714 1.917766 4.052258 9.743613 1.934183 39 H 5.279520 3.546138 4.960089 11.537754 2.710504 40 H 7.586387 6.078182 5.814091 15.073738 4.730559 41 H 7.581717 5.306685 5.862225 14.000032 4.714273 42 H 6.411220 3.228129 2.153158 12.900922 4.016817 43 H 3.359273 7.332960 8.684367 7.746580 5.836443 44 H 7.099097 2.103221 2.150437 11.910541 4.961050 45 H 4.111162 8.216840 9.829419 5.633541 7.108618 46 H 2.449312 5.886169 8.045909 5.652444 4.880027 47 H 5.847182 9.637811 11.399010 3.494313 8.904805 48 H 4.844581 7.763361 9.920045 3.495027 7.270862 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582767 7.054377 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689313 8.338098 6.625595 4.732210 27 C 5.223746 5.875206 7.086106 5.359667 4.123700 28 C 7.366292 7.826482 9.445894 7.697768 5.979906 29 C 6.586619 7.140430 8.356274 6.634330 5.509398 30 C 7.548870 8.029291 9.459573 7.706727 6.310196 31 C 8.923278 9.353591 10.760039 9.011957 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768076 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147964 5.092832 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836605 8.595474 6.947026 4.864009 46 H 4.570771 5.310855 6.255375 4.579389 3.716536 47 H 8.305816 8.711479 10.422783 8.680754 6.876344 48 H 7.048974 7.594058 8.615170 6.951279 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543666 4.997736 22 C 6.662614 7.301205 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925050 7.809668 1.470285 9.275879 9.177868 25 C 4.912170 4.342336 7.250505 5.585156 5.076783 26 C 9.127205 9.158431 2.511254 10.494138 10.525080 27 C 8.140893 7.606717 2.482740 9.439723 8.975029 28 C 10.326644 10.156590 3.780624 11.685514 11.535639 29 C 9.462337 8.776037 3.762771 10.744361 10.134169 30 C 10.482937 9.991062 4.273865 11.805220 11.364132 31 C 11.829576 11.210134 5.702427 13.137336 12.573363 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169419 5.116660 35 H 4.551247 3.846315 4.098239 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636722 4.297044 5.490397 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102334 4.405328 5.371417 43 H 7.581395 8.341028 2.220567 8.923287 9.593643 44 H 5.798493 4.892563 7.953094 6.368147 5.533626 45 H 9.240661 9.541355 2.745902 10.611879 10.883773 46 H 7.390970 6.660376 2.670816 8.642597 8.014184 47 H 11.251060 11.180453 4.655795 12.619629 12.559118 48 H 9.810301 8.867530 4.630082 11.036474 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822913 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946342 0.000000 26 C 8.830669 3.025703 11.106260 1.403773 9.025307 27 C 8.031056 3.778098 9.783529 1.403212 7.805811 28 C 9.876392 4.409680 12.213746 2.425948 9.857871 29 C 9.165531 4.960027 11.018929 2.426825 8.749797 30 C 10.033490 5.219238 12.179910 2.803774 9.736773 31 C 11.262191 6.624175 13.451614 4.232355 10.816381 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663234 3.871271 34 H 2.646830 4.614803 5.108140 6.064807 4.137726 35 H 6.410499 4.871158 5.727889 4.901402 6.527615 36 H 6.153626 5.781468 4.316403 6.398547 6.582248 37 H 7.009699 4.633986 5.933045 5.355802 7.593166 38 H 3.677171 5.671237 5.124640 5.634719 3.139006 39 H 4.687871 7.285995 3.372942 7.434718 4.277022 40 H 5.057938 8.515104 2.162728 9.989809 6.336212 41 H 5.779426 9.439992 2.145514 9.850577 5.539738 42 H 1.081145 6.945177 5.175633 8.212562 3.150593 43 H 7.615054 1.080595 9.826144 2.948870 8.471602 44 H 3.136721 8.480732 6.223411 8.507917 1.081489 45 H 8.950233 2.727995 11.343164 2.165823 9.370971 46 H 7.463978 4.044411 8.887643 2.147325 7.138105 47 H 10.707044 5.068364 13.198937 3.408810 10.747365 48 H 9.519398 5.902180 11.178820 3.409979 8.883649 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394484 33 H 5.709286 5.018214 6.821894 6.252919 7.061933 34 H 7.066442 6.556433 8.293571 7.862275 8.651142 35 H 6.254609 4.670158 7.192374 5.859904 7.028216 36 H 7.706280 6.351255 8.763588 7.593673 8.719456 37 H 6.540789 5.517328 7.632619 6.772129 7.738330 38 H 6.935362 5.327390 7.797743 6.402653 7.570083 39 H 8.812978 7.053300 9.703392 8.130281 9.404393 40 H 11.149518 10.261388 12.389639 11.593473 12.598810 41 H 11.224035 9.516254 12.161632 10.597827 11.881625 42 H 9.152987 8.578509 10.278528 9.768705 10.564568 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584345 8.219523 10.304774 9.042968 10.060123 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381625 3.252017 0.000000 34 H 10.014236 2.606447 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046027 2.473907 4.854753 4.877652 1.774137 38 H 8.739842 4.034339 2.600868 3.460905 3.492482 39 H 10.554815 4.319098 4.530184 4.581185 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438537 41 H 13.028008 5.806058 6.602122 6.116136 5.556533 42 H 11.839106 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667338 5.397669 5.926730 44 H 11.043143 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844872 5.869393 7.053102 6.735427 46 H 4.596605 5.573740 4.579828 6.083506 3.784484 47 H 2.676157 8.956404 7.686211 9.113862 8.220975 48 H 2.676175 8.048882 6.773180 8.408125 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412316 0.000000 40 H 4.931733 6.133108 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357812 4.701334 43 H 6.815378 5.592310 6.667698 8.347308 9.354733 44 H 7.266267 8.338895 3.663047 4.661385 7.154450 45 H 8.031078 6.780879 7.434459 9.307930 11.178517 46 H 5.501899 4.871649 4.463073 6.051649 9.516044 47 H 9.757534 8.561703 8.811099 10.753994 13.285807 48 H 7.827144 7.163672 6.518256 8.116571 11.943051 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610425 0.000000 44 H 5.807396 4.167790 9.291557 0.000000 45 H 11.655243 9.150361 2.249900 10.011780 0.000000 46 H 8.507506 8.072057 4.798736 7.528558 4.298429 47 H 13.207486 11.062096 4.700787 11.199854 2.451540 48 H 10.549763 10.209300 6.348170 9.061901 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364947403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3489 3314. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 825. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2825 2627. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003128 -0.000002098 2 9 0.000000308 -0.000002328 -0.000000749 3 9 -0.000000169 0.000001407 -0.000000206 4 8 -0.000000209 0.000001486 0.000000600 5 7 0.000000059 -0.000001038 0.000002933 6 7 0.000000070 -0.000000221 -0.000001343 7 7 -0.000000246 0.000000356 0.000003783 8 7 -0.000000037 -0.000001086 0.000005186 9 7 -0.000000312 0.000002452 -0.000000026 10 6 -0.000000007 0.000000035 0.000000107 11 6 0.000000106 -0.000000359 -0.000001675 12 6 0.000000104 -0.000001351 0.000001320 13 6 -0.000000034 0.000000422 0.000000003 14 6 -0.000000025 0.000001102 -0.000002847 15 6 0.000000212 -0.000001089 -0.000001684 16 6 0.000000116 -0.000000790 -0.000000387 17 6 -0.000000260 0.000001983 0.000000334 18 6 0.000000235 -0.000001191 -0.000001457 19 6 0.000000045 -0.000000488 -0.000000517 20 6 -0.000000309 0.000002338 0.000000284 21 6 0.000000089 -0.000001908 0.000003866 22 6 0.000000411 -0.000002824 -0.000001912 23 6 -0.000000093 0.000001096 -0.000000118 24 6 0.000000078 -0.000000453 -0.000001158 25 6 -0.000000248 0.000000275 0.000005171 26 6 0.000000189 -0.000001354 -0.000001325 27 6 -0.000000120 0.000001240 -0.000000736 28 6 0.000000105 -0.000000619 -0.000001014 29 6 -0.000000238 0.000001989 -0.000000451 30 6 -0.000000108 0.000001060 -0.000000553 31 6 -0.000000161 0.000001839 -0.000000309 32 1 0.000000250 -0.000001365 -0.000002135 33 1 0.000000123 -0.000001496 0.000001435 34 1 0.000000268 -0.000002516 0.000000901 35 1 -0.000000152 0.000002075 -0.000002456 36 1 -0.000000088 0.000001571 -0.000002919 37 1 0.000000077 0.000000720 -0.000004111 38 1 -0.000000255 0.000001550 0.000001797 39 1 -0.000000384 0.000002942 0.000000645 40 1 0.000000216 -0.000001463 -0.000000808 41 1 -0.000000449 0.000003566 0.000000547 42 1 0.000000224 -0.000003056 0.000003491 43 1 0.000000536 -0.000003818 -0.000002015 44 1 -0.000000385 0.000001180 0.000006099 45 1 0.000000401 -0.000002641 -0.000001614 46 1 -0.000000213 0.000001937 -0.000000646 47 1 0.000000201 -0.000001327 -0.000001103 48 1 -0.000000395 0.000003285 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000015 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 25 26 27 28 124 DE= -1.77D-11 DEPred=-1.56D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00044 0.00238 0.00317 0.00345 0.00487 Eigenvalues --- 0.00566 0.00986 0.01226 0.01464 0.01516 Eigenvalues --- 0.01797 0.01865 0.01924 0.02055 0.02065 Eigenvalues --- 0.02126 0.02133 0.02161 0.02168 0.02179 Eigenvalues --- 0.02189 0.02197 0.02206 0.02218 0.02233 Eigenvalues --- 0.02240 0.02261 0.02268 0.02288 0.02451 Eigenvalues --- 0.02507 0.02769 0.02967 0.03873 0.04112 Eigenvalues --- 0.04805 0.04956 0.05335 0.05589 0.05621 Eigenvalues --- 0.05687 0.05930 0.06208 0.06488 0.06931 Eigenvalues --- 0.07707 0.08092 0.08897 0.09310 0.12418 Eigenvalues --- 0.13551 0.14289 0.15058 0.15962 0.16001 Eigenvalues --- 0.16007 0.16011 0.16019 0.16044 0.16048 Eigenvalues --- 0.16115 0.16128 0.16355 0.16576 0.17527 Eigenvalues --- 0.18334 0.18546 0.20153 0.20847 0.22119 Eigenvalues --- 0.22521 0.22817 0.23174 0.23726 0.24004 Eigenvalues --- 0.24262 0.24440 0.24831 0.24975 0.25028 Eigenvalues --- 0.25363 0.25833 0.25875 0.26428 0.27054 Eigenvalues --- 0.28375 0.29441 0.30287 0.31117 0.31983 Eigenvalues --- 0.32505 0.33447 0.33822 0.34430 0.34491 Eigenvalues --- 0.34549 0.34586 0.34786 0.34951 0.35312 Eigenvalues --- 0.35411 0.35468 0.35480 0.35522 0.35561 Eigenvalues --- 0.35620 0.35737 0.35933 0.36096 0.36199 Eigenvalues --- 0.38503 0.41281 0.41797 0.42090 0.42489 Eigenvalues --- 0.42947 0.43695 0.43966 0.45736 0.46153 Eigenvalues --- 0.46861 0.47169 0.47290 0.47584 0.47924 Eigenvalues --- 0.48000 0.48810 0.50118 0.51823 0.52656 Eigenvalues --- 0.53168 0.54663 0.55608 0.56738 0.60944 Eigenvalues --- 0.61665 0.65304 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-5.18705057D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63799 0.36201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 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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 0.000017 0.000004 NO Predicted change in Energy=-4.090366D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715057 2.562908 2 9 0 -3.569145 -1.141877 1.732322 3 9 0 -7.010472 -1.112024 -1.437612 4 8 0 -0.873475 0.289512 -1.258828 5 7 0 -2.130148 2.040756 0.730024 6 7 0 1.550129 -1.017930 0.230152 7 7 0 -1.822757 2.742858 -0.383055 8 7 0 -3.484047 3.761750 0.750006 9 7 0 8.660224 0.931290 -1.670420 10 6 0 -1.561190 -0.210101 -0.138946 11 6 0 -0.886813 -1.562559 0.256369 12 6 0 -1.437735 0.801625 1.025174 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805413 -2.514207 -0.940372 15 6 0 0.478305 -1.383664 0.866441 16 6 0 -3.968969 -0.907071 0.462173 17 6 0 -3.519361 -0.243094 -1.770074 18 6 0 2.652039 -0.968863 1.055485 19 6 0 -5.304215 -1.134347 0.171269 20 6 0 -4.851056 -0.457128 -2.113404 21 6 0 -3.121523 2.659976 1.389421 22 6 0 2.404127 -1.316513 2.361231 23 6 0 -5.722505 -0.899727 -1.130310 24 6 0 3.948661 -0.565587 0.491682 25 6 0 -2.664976 3.762544 -0.327580 26 6 0 5.114088 -0.524641 1.273143 27 6 0 4.033010 -0.209900 -0.863079 28 6 0 6.325904 -0.140947 0.723245 29 6 0 5.239883 0.175433 -1.424856 30 6 0 6.396325 0.212371 -0.632984 31 6 0 7.644067 0.608590 -1.204819 32 1 0 -1.527245 -2.012061 1.021198 33 1 0 -0.379680 1.026511 1.181819 34 1 0 -1.858862 0.401628 1.947326 35 1 0 -0.152156 -2.101191 -1.710361 36 1 0 -1.796920 -2.678411 -1.369961 37 1 0 -0.404163 -3.480219 -0.623008 38 1 0 -1.071865 1.244824 -1.315728 39 1 0 -2.815575 0.094659 -2.522320 40 1 0 -5.989144 -1.481699 0.935509 41 1 0 -5.210969 -0.287005 -3.121825 42 1 0 -3.534960 2.283565 2.314764 43 1 0 3.087243 -1.361447 3.197305 44 1 0 -2.679210 4.528684 -1.090762 45 1 0 5.081693 -0.795794 2.323084 46 1 0 3.134165 -0.240015 -1.468319 47 1 0 7.219928 -0.113521 1.336928 48 1 0 5.293118 0.448591 -2.473421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076315 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722051 3.130547 4.811431 7 N 5.931108 4.755613 6.548634 2.772547 1.351436 8 N 7.156894 5.001774 6.401173 4.786119 2.189809 9 N 9.352730 12.862120 15.805064 9.564137 11.109688 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672965 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916032 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023838 4.306889 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260285 9.979987 4.401000 5.659774 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661314 21 C 5.959664 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140702 5.872967 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641251 11.141067 5.200816 6.618289 25 C 7.073240 5.395745 6.623966 4.017294 2.090244 26 C 4.702504 8.717245 12.437772 6.551690 7.704232 27 C 4.977126 8.086869 11.095153 4.947689 6.751884 28 C 6.077595 9.996604 13.545155 7.479637 8.732966 29 C 6.294649 9.449976 12.317829 6.116676 7.901917 30 C 6.767109 10.331469 13.496061 7.297097 8.826184 31 C 8.191692 11.722928 14.757040 8.523688 10.066280 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271539 3.895850 7.443263 2.596875 2.072908 34 H 3.416551 2.313806 6.347286 3.356037 2.059651 35 H 4.384788 4.944508 6.934648 2.537646 5.198428 36 H 4.784297 3.889200 5.444196 3.110252 5.176053 37 H 3.821152 4.586123 7.065072 3.851674 5.940613 38 H 5.208555 4.606881 6.390356 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325108 3.851603 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195107 2.599123 4.755731 5.454051 42 H 5.867156 3.474775 6.139181 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186281 6.699524 44 H 8.006420 6.396643 7.120233 4.610803 3.131536 45 H 4.433273 8.677890 12.667411 7.033634 7.911669 46 H 4.909589 7.482768 10.182092 4.047897 6.143909 47 H 6.775667 10.845180 14.532700 8.509028 9.614216 48 H 7.118504 9.937684 12.445350 6.287083 8.240262 6 7 8 9 10 6 N 0.000000 7 N 5.088802 0.000000 8 N 6.961215 2.254297 0.000000 9 N 7.613481 10.715968 12.702492 0.000000 10 C 3.235602 2.974555 4.501468 10.398341 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587502 2.428937 3.609079 10.452360 1.547258 13 C 4.676022 3.424880 4.416612 11.840954 1.535097 14 C 3.026144 5.383523 7.029942 10.099639 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525085 4.317710 4.702752 12.939244 2.577695 17 C 5.504634 3.703809 4.731894 12.236478 2.548745 18 C 1.377602 5.989162 7.753938 6.865816 4.444511 19 C 6.855585 5.240281 5.255445 14.236019 3.867907 20 C 6.839731 4.733351 5.278898 13.589651 3.844831 21 C 6.057659 2.198939 1.324455 12.294737 3.606645 22 C 2.315159 6.471177 7.940742 7.774676 4.816510 23 C 7.399731 5.388400 5.502331 14.508868 4.333005 24 C 2.454786 6.709712 8.604518 5.395753 5.557204 25 C 6.397742 1.323696 1.353540 11.750718 4.127450 26 C 3.746061 7.844702 9.621577 4.833155 6.830246 27 C 2.830683 6.575652 8.653450 4.833759 5.640872 28 C 4.880601 8.714408 10.557789 3.511179 7.934381 29 C 4.216332 7.586692 9.679806 3.511461 6.932300 30 C 5.073881 8.603437 10.589264 2.591980 7.984021 31 C 6.468446 9.739155 11.730247 1.163398 9.302854 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968092 2.734437 4.159938 9.479673 2.160925 34 H 4.072475 3.303534 3.919849 11.136418 2.194391 35 H 2.799432 5.293152 7.178369 9.319634 2.833892 36 H 4.064516 5.510428 6.986869 11.066710 2.768307 37 H 3.257300 6.387227 7.988552 10.135166 3.502384 38 H 3.792710 1.917765 4.052258 9.743596 1.934183 39 H 5.279519 3.546139 4.960093 11.537749 2.710504 40 H 7.586385 6.078180 5.814093 15.073731 4.730559 41 H 7.581718 5.306686 5.862230 14.000029 4.714273 42 H 6.411209 3.228129 2.153158 12.900886 4.016819 43 H 3.359273 7.332966 8.684369 7.746581 5.836445 44 H 7.099088 2.103221 2.150437 11.910501 4.961049 45 H 4.111162 8.216853 9.829429 5.633541 7.108623 46 H 2.449312 5.886120 8.045858 5.652444 4.880009 47 H 5.847181 9.637810 11.399003 3.494314 8.904805 48 H 4.844581 7.763308 9.919986 3.495027 7.270844 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586007 6.197328 4.757752 2.438790 23 C 5.074065 5.089201 2.798017 5.178843 6.532323 24 C 4.942787 5.582755 7.054374 5.333772 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689309 8.338098 6.625595 4.732210 27 C 5.223745 5.875180 7.086097 5.359678 4.123699 28 C 7.366291 7.826474 9.445891 7.697770 5.979905 29 C 6.586618 7.140402 8.356265 6.634342 5.509397 30 C 7.548870 8.029272 9.459567 7.706734 6.310196 31 C 8.923277 9.353569 10.760031 9.011965 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943456 6.408194 5.626055 43 H 4.947997 5.465570 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836612 8.595478 6.947021 4.864009 46 H 4.570770 5.310819 6.255362 4.579405 3.716535 47 H 8.305816 8.711476 10.422783 8.680754 6.876344 48 H 7.048974 7.594023 8.615156 6.951294 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827445 4.543668 4.997740 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925046 7.809667 1.470285 9.275876 9.177868 25 C 4.912170 4.342338 7.250498 5.585157 5.076785 26 C 9.127204 9.158432 2.511254 10.494137 10.525082 27 C 8.140885 7.606711 2.482739 9.439717 8.975024 28 C 10.326641 10.156590 3.780624 11.685512 11.535639 29 C 9.462327 8.776029 3.762771 10.744354 10.134163 30 C 10.482931 9.991058 4.273865 11.805215 11.364130 31 C 11.829568 11.210129 5.702427 13.137330 12.573359 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631638 5.471888 5.749164 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551251 3.846317 4.098241 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714918 4.803139 7.102325 4.405332 5.371423 43 H 7.581393 8.341029 2.220567 8.923286 9.593644 44 H 5.798492 4.892564 7.953088 6.368146 5.533627 45 H 9.240663 9.541360 2.745902 10.611880 10.883778 46 H 7.390959 6.660366 2.670815 8.642589 8.014176 47 H 11.251059 11.180455 4.655795 12.619627 12.559120 48 H 9.810289 8.867520 4.630082 11.036464 10.190888 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822896 2.538640 9.811930 0.000000 25 C 2.090977 7.663049 5.632906 7.946326 0.000000 26 C 8.830662 3.025704 11.106260 1.403773 9.025304 27 C 8.031020 3.778098 9.783524 1.403212 7.805772 28 C 9.876378 4.409681 12.213745 2.425948 9.857860 29 C 9.165491 4.960027 11.018923 2.426825 8.749753 30 C 10.033460 5.219239 12.179907 2.803774 9.736743 31 C 11.262158 6.624176 13.451610 4.232355 10.816346 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824964 6.132056 4.663218 3.871271 34 H 2.646830 4.614802 5.108140 6.064795 4.137726 35 H 6.410499 4.871157 5.727893 4.901406 6.527613 36 H 6.153629 5.781467 4.316407 6.398550 6.582248 37 H 7.009701 4.633983 5.933047 5.355809 7.593166 38 H 3.677171 5.671242 5.124640 5.634714 3.139005 39 H 4.687875 7.285998 3.372942 7.434717 4.277025 40 H 5.057940 8.515102 2.162728 9.989806 6.336212 41 H 5.779431 9.439993 2.145514 9.850577 5.539741 42 H 1.081145 6.945176 5.175639 8.212544 3.150593 43 H 7.615055 1.080595 9.826143 2.948870 8.471607 44 H 3.136721 8.480737 6.223412 8.507902 1.081489 45 H 8.950242 2.727996 11.343166 2.165823 9.370984 46 H 7.463931 4.044411 8.887636 2.147325 7.138053 47 H 10.707037 5.068365 13.198937 3.408810 10.747362 48 H 9.519346 5.902179 11.178813 3.409979 8.883590 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709282 5.018182 6.821884 6.252886 7.061910 34 H 7.066437 6.556409 8.293561 7.862249 8.651123 35 H 6.254609 4.670170 7.192375 5.859916 7.028223 36 H 7.706280 6.351265 8.763590 7.593684 8.719462 37 H 6.540789 5.517348 7.632623 6.772149 7.738343 38 H 6.935364 5.327369 7.797740 6.402630 7.570070 39 H 8.812980 7.053294 9.703393 8.130274 9.404390 40 H 11.149516 10.261382 12.389636 11.593466 12.598805 41 H 11.224037 9.516251 12.161634 10.597823 11.881624 42 H 9.152979 8.578474 10.278513 9.768666 10.564538 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584343 8.219484 10.304764 9.042923 10.060092 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381600 3.252019 0.000000 34 H 10.014216 2.606449 1.778893 0.000000 35 H 8.269194 3.059450 4.266028 4.749276 0.000000 36 H 9.998194 2.496876 4.716630 4.527126 1.776036 37 H 9.046041 2.473907 4.854752 4.877653 1.774137 38 H 8.739826 4.034339 2.600869 3.460905 3.492480 39 H 10.554811 4.319095 4.530185 4.581186 3.546101 40 H 13.957605 4.494126 6.149624 4.650798 6.438542 41 H 13.028006 5.806056 6.602123 6.116136 5.556536 42 H 11.839073 4.914939 3.580438 2.546762 6.846245 43 H 6.635088 5.143173 4.667342 5.397669 5.926728 44 H 11.043106 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869402 7.053107 6.735423 46 H 4.596605 5.573741 4.579785 6.083474 3.784503 47 H 2.676157 8.956404 7.686206 9.113857 8.220975 48 H 2.676175 8.048883 6.773139 8.408093 6.060912 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412316 0.000000 40 H 4.931739 6.133112 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357817 4.701338 43 H 6.815376 5.592307 6.667705 8.347311 9.354730 44 H 7.266265 8.338894 3.663046 4.661387 7.154449 45 H 8.031074 6.780871 7.434470 9.307937 11.178518 46 H 5.501913 4.871677 4.463039 6.051639 9.516036 47 H 9.757533 8.561703 8.811101 10.753997 13.285805 48 H 7.827158 7.163699 6.518224 8.116560 11.943042 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485521 7.610424 0.000000 44 H 5.807398 4.167790 9.291563 0.000000 45 H 11.655247 9.150367 2.249902 10.011794 0.000000 46 H 8.507500 8.072013 4.798735 7.528504 4.298429 47 H 13.207489 11.062088 4.700788 11.199852 2.451540 48 H 10.549757 10.209250 6.348170 9.061838 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368624271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2437 722. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000436 -0.000003147 -0.000002083 2 9 0.000000324 -0.000002334 -0.000000749 3 9 -0.000000144 0.000001410 -0.000000200 4 8 -0.000000203 0.000001478 0.000000610 5 7 0.000000011 -0.000001036 0.000002943 6 7 0.000000089 -0.000000271 -0.000001334 7 7 -0.000000160 0.000000388 0.000003705 8 7 -0.000000060 -0.000001175 0.000005256 9 7 -0.000000331 0.000002436 -0.000000018 10 6 0.000000010 0.000000082 0.000000077 11 6 0.000000136 -0.000000415 -0.000001670 12 6 0.000000129 -0.000001386 0.000001304 13 6 -0.000000024 0.000000424 0.000000034 14 6 -0.000000023 0.000001093 -0.000002858 15 6 0.000000205 -0.000001026 -0.000001690 16 6 0.000000080 -0.000000793 -0.000000401 17 6 -0.000000279 0.000001993 0.000000306 18 6 0.000000200 -0.000001157 -0.000001539 19 6 0.000000073 -0.000000489 -0.000000511 20 6 -0.000000307 0.000002338 0.000000294 21 6 0.000000010 -0.000001809 0.000003889 22 6 0.000000440 -0.000002814 -0.000001865 23 6 -0.000000133 0.000001083 -0.000000127 24 6 0.000000112 -0.000000432 -0.000001169 25 6 -0.000000239 0.000000243 0.000005205 26 6 0.000000147 -0.000001347 -0.000001316 27 6 -0.000000146 0.000001202 -0.000000669 28 6 0.000000094 -0.000000637 -0.000000876 29 6 -0.000000342 0.000001968 -0.000000523 30 6 -0.000000167 0.000001038 -0.000000546 31 6 0.000000002 0.000001897 -0.000000383 32 1 0.000000244 -0.000001358 -0.000002131 33 1 0.000000129 -0.000001495 0.000001436 34 1 0.000000263 -0.000002513 0.000000892 35 1 -0.000000158 0.000002073 -0.000002446 36 1 -0.000000078 0.000001575 -0.000002914 37 1 0.000000071 0.000000725 -0.000004110 38 1 -0.000000270 0.000001550 0.000001822 39 1 -0.000000377 0.000002951 0.000000660 40 1 0.000000217 -0.000001467 -0.000000813 41 1 -0.000000451 0.000003569 0.000000545 42 1 0.000000243 -0.000003050 0.000003444 43 1 0.000000546 -0.000003817 -0.000002019 44 1 -0.000000378 0.000001187 0.000006090 45 1 0.000000387 -0.000002623 -0.000001638 46 1 -0.000000192 0.000001926 -0.000000659 47 1 0.000000232 -0.000001304 -0.000001107 48 1 -0.000000369 0.000003268 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000026 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 26 27 28 125 DE= 2.05D-11 DEPred=-4.09D-12 R=-5.00D+00 Trust test=-5.00D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00049 0.00242 0.00317 0.00334 0.00480 Eigenvalues --- 0.00565 0.00988 0.01213 0.01455 0.01517 Eigenvalues --- 0.01797 0.01867 0.01924 0.02056 0.02066 Eigenvalues --- 0.02126 0.02132 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02452 Eigenvalues --- 0.02507 0.02773 0.02966 0.03872 0.04412 Eigenvalues --- 0.04827 0.04963 0.05328 0.05590 0.05620 Eigenvalues --- 0.05683 0.05909 0.06214 0.06523 0.07015 Eigenvalues --- 0.07687 0.08023 0.08882 0.09306 0.12434 Eigenvalues --- 0.13274 0.14233 0.15136 0.15961 0.16000 Eigenvalues --- 0.16005 0.16012 0.16022 0.16042 0.16051 Eigenvalues --- 0.16099 0.16128 0.16354 0.16614 0.17531 Eigenvalues --- 0.18400 0.18560 0.20297 0.20508 0.22061 Eigenvalues --- 0.22507 0.22859 0.23166 0.23761 0.23944 Eigenvalues --- 0.24263 0.24396 0.24838 0.24975 0.25030 Eigenvalues --- 0.25381 0.25788 0.25857 0.26380 0.27047 Eigenvalues --- 0.28377 0.29436 0.30230 0.31301 0.31675 Eigenvalues --- 0.32523 0.32911 0.33780 0.34429 0.34486 Eigenvalues --- 0.34540 0.34592 0.34785 0.34888 0.35315 Eigenvalues --- 0.35410 0.35445 0.35485 0.35523 0.35550 Eigenvalues --- 0.35605 0.35736 0.35936 0.36074 0.36175 Eigenvalues --- 0.38529 0.41305 0.41785 0.41883 0.42541 Eigenvalues --- 0.42931 0.43712 0.43970 0.45783 0.45986 Eigenvalues --- 0.46833 0.47002 0.47257 0.47577 0.47956 Eigenvalues --- 0.48040 0.48803 0.50168 0.51596 0.52663 Eigenvalues --- 0.53067 0.54248 0.55571 0.56736 0.60791 Eigenvalues --- 0.61696 0.64988 1.26679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.29288731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37326 0.62674 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 -0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.373629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715049 2.562908 2 9 0 -3.569145 -1.141882 1.732319 3 9 0 -7.010470 -1.112027 -1.437618 4 8 0 -0.873476 0.289519 -1.258825 5 7 0 -2.130154 2.040756 0.730030 6 7 0 1.550130 -1.017928 0.230151 7 7 0 -1.822762 2.742861 -0.383046 8 7 0 -3.484058 3.761746 0.750014 9 7 0 8.660230 0.931273 -1.670425 10 6 0 -1.561190 -0.210098 -0.138944 11 6 0 -0.886812 -1.562556 0.256368 12 6 0 -1.437739 0.801626 1.025178 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805411 -2.514202 -0.940374 15 6 0 0.478306 -1.383660 0.866440 16 6 0 -3.968969 -0.907073 0.462170 17 6 0 -3.519360 -0.243090 -1.770074 18 6 0 2.652040 -0.968859 1.055484 19 6 0 -5.304214 -1.134351 0.171265 20 6 0 -4.851054 -0.457126 -2.113406 21 6 0 -3.121532 2.659972 1.389427 22 6 0 2.404127 -1.316505 2.361231 23 6 0 -5.722503 -0.899729 -1.130314 24 6 0 3.948663 -0.565586 0.491680 25 6 0 -2.664984 3.762545 -0.327571 26 6 0 5.114087 -0.524629 1.273145 27 6 0 4.033016 -0.209915 -0.863084 28 6 0 6.325904 -0.140939 0.723247 29 6 0 5.239890 0.175413 -1.424863 30 6 0 6.396329 0.212363 -0.632987 31 6 0 7.644072 0.608577 -1.204823 32 1 0 -1.527243 -2.012060 1.021197 33 1 0 -0.379684 1.026514 1.181824 34 1 0 -1.858866 0.401626 1.947329 35 1 0 -0.152155 -2.101183 -1.710363 36 1 0 -1.796917 -2.678407 -1.369964 37 1 0 -0.404159 -3.480213 -0.623012 38 1 0 -1.071867 1.244831 -1.315722 39 1 0 -2.815574 0.094667 -2.522319 40 1 0 -5.989143 -1.481707 0.935503 41 1 0 -5.210967 -0.287000 -3.121827 42 1 0 -3.534969 2.283557 2.314769 43 1 0 3.087243 -1.361439 3.197305 44 1 0 -2.679220 4.528687 -1.090751 45 1 0 5.081689 -0.795768 2.323089 46 1 0 3.134173 -0.240040 -1.468327 47 1 0 7.219926 -0.113503 1.336932 48 1 0 5.293127 0.448559 -2.473431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076310 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336558 8.722051 3.130548 4.811436 7 N 5.931103 4.755613 6.548633 2.772548 1.351436 8 N 7.156889 5.001773 6.401171 4.786118 2.189809 9 N 9.352730 12.862125 15.805066 9.564142 11.109704 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672960 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082252 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979987 4.401000 5.659777 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843440 6.110974 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140700 5.872966 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141068 5.200817 6.618296 25 C 7.073235 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717245 12.437771 6.551688 7.704233 27 C 4.977126 8.086874 11.095155 4.947697 6.751903 28 C 6.077595 9.996606 13.545155 7.479637 8.732970 29 C 6.294649 9.449982 12.317831 6.116684 7.901937 30 C 6.767109 10.331473 13.496062 7.297101 8.826197 31 C 8.191692 11.722933 14.757042 8.523693 10.066295 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271534 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313807 6.347286 3.356036 2.059651 35 H 4.384790 4.944507 6.934646 2.537646 5.198429 36 H 4.784299 3.889197 5.444194 3.110254 5.176052 37 H 3.821156 4.586122 7.065071 3.851674 5.940613 38 H 5.208551 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851602 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867151 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186279 6.699523 44 H 8.006415 6.396643 7.120232 4.610803 3.131536 45 H 4.433272 8.677888 12.667409 7.033629 7.911661 46 H 4.909590 7.482776 10.182096 4.047910 6.143935 47 H 6.775667 10.845181 14.532699 8.509026 9.614216 48 H 7.118504 9.937691 12.445354 6.287094 8.240288 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961220 2.254297 0.000000 9 N 7.613481 10.715985 12.702513 0.000000 10 C 3.235604 2.974555 4.501468 10.398346 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587507 2.428937 3.609079 10.452371 1.547258 13 C 4.676024 3.424879 4.416611 11.840958 1.535096 14 C 3.026142 5.383524 7.029942 10.099635 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702751 12.939248 2.577695 17 C 5.504635 3.703808 4.731892 12.236482 2.548745 18 C 1.377602 5.989165 7.753943 6.865817 4.444512 19 C 6.855586 5.240281 5.255443 14.236023 3.867907 20 C 6.839731 4.733351 5.278895 13.589654 3.844831 21 C 6.057664 2.198939 1.324455 12.294755 3.606645 22 C 2.315159 6.471176 7.940742 7.774675 4.816509 23 C 7.399732 5.388400 5.502329 14.508870 4.333005 24 C 2.454786 6.709719 8.604527 5.395753 5.557207 25 C 6.397747 1.323696 1.353540 11.750738 4.127449 26 C 3.746061 7.844702 9.621578 4.833155 6.830246 27 C 2.830683 6.575672 8.653471 4.833759 5.640879 28 C 4.880602 8.714411 10.557794 3.511179 7.934382 29 C 4.216332 7.586714 9.679831 3.511461 6.932308 30 C 5.073881 8.603450 10.589280 2.591980 7.984026 31 C 6.468446 9.739171 11.730266 1.163398 9.302859 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968098 2.734437 4.159939 9.479686 2.160925 34 H 4.072479 3.303534 3.919849 11.136429 2.194391 35 H 2.799430 5.293153 7.178368 9.319631 2.833891 36 H 4.064515 5.510428 6.986867 11.066707 2.768307 37 H 3.257296 6.387227 7.988551 10.135158 3.502384 38 H 3.792713 1.917766 4.052258 9.743606 1.934183 39 H 5.279520 3.546138 4.960091 11.537752 2.710504 40 H 7.586386 6.078180 5.814091 15.073735 4.730559 41 H 7.581718 5.306685 5.862227 14.000031 4.714273 42 H 6.411214 3.228129 2.153158 12.900904 4.016818 43 H 3.359273 7.332963 8.684368 7.746581 5.836444 44 H 7.099093 2.103221 2.150437 11.910522 4.961049 45 H 4.111162 8.216844 9.829421 5.633541 7.108619 46 H 2.449312 5.886148 8.045887 5.652444 4.880019 47 H 5.847182 9.637809 11.399004 3.494314 8.904804 48 H 4.844581 7.763338 9.920019 3.495027 7.270854 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586006 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582761 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689309 8.338098 6.625596 4.732210 27 C 5.223745 5.875194 7.086102 5.359672 4.123699 28 C 7.366291 7.826477 9.445892 7.697770 5.979905 29 C 6.586619 7.140417 8.356270 6.634336 5.509397 30 C 7.548870 8.029281 9.459570 7.706731 6.310196 31 C 8.923278 9.353580 10.760035 9.011961 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190729 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465569 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836606 8.595475 6.947025 4.864009 46 H 4.570770 5.310839 6.255370 4.579396 3.716536 47 H 8.305816 8.711476 10.422782 8.680755 6.876344 48 H 7.048974 7.594042 8.615164 6.951286 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827449 4.543667 4.997738 22 C 6.662614 7.301206 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809668 1.470285 9.275877 9.177868 25 C 4.912169 4.342337 7.250502 5.585156 5.076784 26 C 9.127204 9.158431 2.511254 10.494137 10.525081 27 C 8.140890 7.606715 2.482739 9.439721 8.975027 28 C 10.326642 10.156590 3.780624 11.685513 11.535639 29 C 9.462333 8.776034 3.762771 10.744358 10.134167 30 C 10.482934 9.991061 4.273865 11.805218 11.364131 31 C 11.829572 11.210132 5.702428 13.137334 12.573362 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994499 36 H 3.348454 3.009595 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102329 4.405330 5.371420 43 H 7.581394 8.341029 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953091 6.368146 5.533626 45 H 9.240661 9.541357 2.745902 10.611879 10.883775 46 H 7.390966 6.660372 2.670815 8.642594 8.014181 47 H 11.251059 11.180454 4.655795 12.619627 12.559119 48 H 9.810296 8.867526 4.630082 11.036470 10.190893 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822904 2.538640 9.811931 0.000000 25 C 2.090977 7.663048 5.632905 7.946334 0.000000 26 C 8.830664 3.025703 11.106260 1.403773 9.025304 27 C 8.031040 3.778098 9.783527 1.403212 7.805794 28 C 9.876383 4.409681 12.213745 2.425948 9.857864 29 C 9.165513 4.960027 11.018927 2.426825 8.749777 30 C 10.033475 5.219239 12.179909 2.803774 9.736759 31 C 11.262175 6.624176 13.451613 4.232355 10.816364 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824963 6.132056 4.663226 3.871271 34 H 2.646830 4.614802 5.108141 6.064801 4.137726 35 H 6.410499 4.871158 5.727891 4.901404 6.527614 36 H 6.153627 5.781467 4.316405 6.398549 6.582248 37 H 7.009700 4.633984 5.933046 5.355805 7.593166 38 H 3.677171 5.671240 5.124640 5.634717 3.139005 39 H 4.687873 7.285996 3.372942 7.434718 4.277023 40 H 5.057939 8.515103 2.162728 9.989807 6.336211 41 H 5.779428 9.439993 2.145514 9.850577 5.539739 42 H 1.081145 6.945176 5.175636 8.212552 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471605 44 H 3.136721 8.480735 6.223411 8.507910 1.081489 45 H 8.950234 2.727995 11.343164 2.165823 9.370975 46 H 7.463958 4.044411 8.887641 2.147325 7.138084 47 H 10.707038 5.068364 13.198937 3.408810 10.747361 48 H 9.519375 5.902180 11.178817 3.409979 8.883623 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709282 5.018200 6.821888 6.252903 7.061922 34 H 7.066438 6.556422 8.293565 7.862263 8.651132 35 H 6.254610 4.670164 7.192375 5.859909 7.028220 36 H 7.706281 6.351259 8.763589 7.593678 8.719459 37 H 6.540790 5.517337 7.632622 6.772138 7.738337 38 H 6.935362 5.327381 7.797741 6.402643 7.570077 39 H 8.812979 7.053298 9.703393 8.130278 9.404392 40 H 11.149517 10.261386 12.389637 11.593470 12.598808 41 H 11.224036 9.516253 12.161633 10.597826 11.881625 42 H 9.152981 8.578493 10.278518 9.768687 10.564553 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584343 8.219506 10.304768 9.042948 10.060109 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381612 3.252018 0.000000 34 H 10.014226 2.606448 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046034 2.473907 4.854752 4.877653 1.774137 38 H 8.739835 4.034339 2.600869 3.460905 3.492481 39 H 10.554814 4.319096 4.530185 4.581185 3.546101 40 H 13.957609 4.494126 6.149624 4.650798 6.438540 41 H 13.028008 5.806057 6.602123 6.116136 5.556534 42 H 11.839089 4.914938 3.580439 2.546762 6.846245 43 H 6.635087 5.143173 4.667340 5.397669 5.926730 44 H 11.043126 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869395 7.053102 6.735426 46 H 4.596605 5.573740 4.579809 6.083492 3.784493 47 H 2.676157 8.956404 7.686206 9.113858 8.220976 48 H 2.676175 8.048883 6.773161 8.408110 6.060903 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711905 2.412316 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508468 5.357815 4.701336 43 H 6.815377 5.592308 6.667702 8.347310 9.354731 44 H 7.266266 8.338894 3.663046 4.661386 7.154449 45 H 8.031077 6.780877 7.434463 9.307933 11.178516 46 H 5.501905 4.871660 4.463059 6.051646 9.516041 47 H 9.757534 8.561705 8.811099 10.753995 13.285805 48 H 7.827150 7.163684 6.518243 8.116567 11.943047 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485520 7.610424 0.000000 44 H 5.807396 4.167790 9.291561 0.000000 45 H 11.655244 9.150361 2.249901 10.011784 0.000000 46 H 8.507504 8.072038 4.798735 7.528536 4.298429 47 H 13.207488 11.062089 4.700787 11.199851 2.451540 48 H 10.549761 10.209277 6.348170 9.061874 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366800108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.93D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000003148 -0.000002111 2 9 0.000000311 -0.000002328 -0.000000765 3 9 -0.000000168 0.000001406 -0.000000203 4 8 -0.000000206 0.000001482 0.000000602 5 7 0.000000033 -0.000001026 0.000002906 6 7 0.000000095 -0.000000227 -0.000001391 7 7 -0.000000211 0.000000342 0.000003805 8 7 -0.000000085 -0.000001072 0.000005257 9 7 -0.000000291 0.000002452 -0.000000038 10 6 -0.000000018 0.000000087 0.000000097 11 6 0.000000108 -0.000000388 -0.000001684 12 6 0.000000098 -0.000001333 0.000001321 13 6 -0.000000057 0.000000410 -0.000000003 14 6 -0.000000020 0.000001091 -0.000002868 15 6 0.000000174 -0.000001071 -0.000001642 16 6 0.000000121 -0.000000785 -0.000000400 17 6 -0.000000251 0.000001982 0.000000352 18 6 0.000000199 -0.000001208 -0.000001449 19 6 0.000000085 -0.000000492 -0.000000474 20 6 -0.000000292 0.000002344 0.000000279 21 6 0.000000098 -0.000001918 0.000003866 22 6 0.000000416 -0.000002811 -0.000001863 23 6 -0.000000132 0.000001093 -0.000000148 24 6 0.000000102 -0.000000438 -0.000001165 25 6 -0.000000223 0.000000230 0.000005148 26 6 0.000000226 -0.000001342 -0.000001296 27 6 -0.000000116 0.000001234 -0.000000758 28 6 0.000000116 -0.000000605 -0.000001009 29 6 -0.000000210 0.000001986 -0.000000456 30 6 -0.000000109 0.000001064 -0.000000577 31 6 -0.000000235 0.000001821 -0.000000270 32 1 0.000000251 -0.000001356 -0.000002131 33 1 0.000000124 -0.000001501 0.000001438 34 1 0.000000275 -0.000002511 0.000000883 35 1 -0.000000157 0.000002073 -0.000002446 36 1 -0.000000074 0.000001578 -0.000002910 37 1 0.000000073 0.000000722 -0.000004106 38 1 -0.000000256 0.000001539 0.000001809 39 1 -0.000000383 0.000002942 0.000000657 40 1 0.000000206 -0.000001466 -0.000000810 41 1 -0.000000457 0.000003566 0.000000541 42 1 0.000000230 -0.000003045 0.000003466 43 1 0.000000536 -0.000003814 -0.000002032 44 1 -0.000000385 0.000001192 0.000006090 45 1 0.000000387 -0.000002642 -0.000001629 46 1 -0.000000213 0.000001936 -0.000000652 47 1 0.000000201 -0.000001324 -0.000001109 48 1 -0.000000395 0.000003278 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000006 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 27 28 126 DE= 1.14D-11 DEPred=-4.37D-12 R=-2.60D+00 Trust test=-2.60D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00049 0.00237 0.00316 0.00342 0.00480 Eigenvalues --- 0.00568 0.00987 0.01219 0.01461 0.01519 Eigenvalues --- 0.01797 0.01869 0.01923 0.02056 0.02066 Eigenvalues --- 0.02127 0.02133 0.02161 0.02168 0.02178 Eigenvalues --- 0.02189 0.02198 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02288 0.02452 Eigenvalues --- 0.02507 0.02772 0.02968 0.03866 0.03952 Eigenvalues --- 0.04814 0.04964 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05915 0.06217 0.06487 0.06888 Eigenvalues --- 0.07707 0.08110 0.08897 0.09309 0.12435 Eigenvalues --- 0.13557 0.14291 0.15211 0.15962 0.16001 Eigenvalues --- 0.16006 0.16011 0.16021 0.16043 0.16050 Eigenvalues --- 0.16118 0.16128 0.16359 0.16607 0.17517 Eigenvalues --- 0.18389 0.18564 0.20278 0.20767 0.22110 Eigenvalues --- 0.22520 0.22856 0.23179 0.23762 0.23991 Eigenvalues --- 0.24263 0.24426 0.24835 0.24974 0.25030 Eigenvalues --- 0.25378 0.25832 0.25870 0.26409 0.27056 Eigenvalues --- 0.28374 0.29439 0.30288 0.31296 0.31930 Eigenvalues --- 0.32639 0.33317 0.33801 0.34431 0.34489 Eigenvalues --- 0.34546 0.34590 0.34785 0.34931 0.35314 Eigenvalues --- 0.35411 0.35467 0.35484 0.35525 0.35558 Eigenvalues --- 0.35614 0.35738 0.35943 0.36100 0.36215 Eigenvalues --- 0.38530 0.41293 0.41812 0.42038 0.42532 Eigenvalues --- 0.42949 0.43700 0.43971 0.45779 0.46128 Eigenvalues --- 0.46865 0.47141 0.47274 0.47585 0.47955 Eigenvalues --- 0.48024 0.48805 0.50164 0.51820 0.52664 Eigenvalues --- 0.53127 0.54553 0.55625 0.56739 0.60918 Eigenvalues --- 0.61693 0.65260 1.26727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.15411401D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89263 0.10737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 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0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A73 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D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.697381D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715054 2.562907 2 9 0 -3.569145 -1.141881 1.732320 3 9 0 -7.010471 -1.112025 -1.437615 4 8 0 -0.873476 0.289516 -1.258826 5 7 0 -2.130151 2.040756 0.730028 6 7 0 1.550129 -1.017929 0.230151 7 7 0 -1.822760 2.742860 -0.383049 8 7 0 -3.484052 3.761748 0.750012 9 7 0 8.660228 0.931280 -1.670422 10 6 0 -1.561190 -0.210100 -0.138945 11 6 0 -0.886813 -1.562558 0.256367 12 6 0 -1.437737 0.801625 1.025176 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805412 -2.514204 -0.940375 15 6 0 0.478305 -1.383662 0.866440 16 6 0 -3.968969 -0.907072 0.462171 17 6 0 -3.519361 -0.243091 -1.770074 18 6 0 2.652039 -0.968861 1.055484 19 6 0 -5.304215 -1.134349 0.171267 20 6 0 -4.851055 -0.457126 -2.113405 21 6 0 -3.121527 2.659974 1.389426 22 6 0 2.404127 -1.316509 2.361230 23 6 0 -5.722504 -0.899728 -1.130311 24 6 0 3.948662 -0.565586 0.491681 25 6 0 -2.664980 3.762545 -0.327574 26 6 0 5.114086 -0.524630 1.273146 27 6 0 4.033014 -0.209913 -0.863083 28 6 0 6.325903 -0.140938 0.723248 29 6 0 5.239888 0.175417 -1.424861 30 6 0 6.396327 0.212367 -0.632985 31 6 0 7.644070 0.608582 -1.204821 32 1 0 -1.527244 -2.012061 1.021196 33 1 0 -0.379682 1.026512 1.181822 34 1 0 -1.858864 0.401626 1.947327 35 1 0 -0.152155 -2.101186 -1.710364 36 1 0 -1.796918 -2.678408 -1.369964 37 1 0 -0.404161 -3.480215 -0.623012 38 1 0 -1.071866 1.244828 -1.315725 39 1 0 -2.815575 0.094664 -2.522319 40 1 0 -5.989143 -1.481704 0.935506 41 1 0 -5.210969 -0.287001 -3.121825 42 1 0 -3.534963 2.283560 2.314768 43 1 0 3.087242 -1.361444 3.197304 44 1 0 -2.679215 4.528686 -1.090754 45 1 0 5.081689 -0.795771 2.323089 46 1 0 3.134171 -0.240037 -1.468326 47 1 0 7.219925 -0.113503 1.336933 48 1 0 5.293125 0.448565 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076312 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722051 3.130548 4.811434 7 N 5.931105 4.755613 6.548633 2.772547 1.351436 8 N 7.156890 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862123 15.805066 9.564140 11.109697 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672962 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401000 5.659775 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661314 21 C 5.959661 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140701 5.872966 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641252 11.141068 5.200817 6.618293 25 C 7.073238 5.395745 6.623966 4.017294 2.090244 26 C 4.702503 8.717244 12.437771 6.551688 7.704230 27 C 4.977126 8.086872 11.095155 4.947695 6.751897 28 C 6.077595 9.996604 13.545155 7.479637 8.732965 29 C 6.294649 9.449980 12.317831 6.116682 7.901930 30 C 6.767109 10.331471 13.496062 7.297100 8.826191 31 C 8.191692 11.722931 14.757041 8.523691 10.066288 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271536 3.895850 7.443263 2.596875 2.072908 34 H 3.416548 2.313807 6.347285 3.356036 2.059651 35 H 4.384789 4.944507 6.934647 2.537646 5.198429 36 H 4.784298 3.889199 5.444196 3.110253 5.176052 37 H 3.821155 4.586122 7.065072 3.851674 5.940613 38 H 5.208553 4.606881 6.390356 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867153 3.474775 6.139180 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186280 6.699523 44 H 8.006417 6.396643 7.120233 4.610803 3.131536 45 H 4.433273 8.677887 12.667409 7.033630 7.911660 46 H 4.909589 7.482774 10.182096 4.047907 6.143929 47 H 6.775667 10.845179 14.532699 8.509026 9.614212 48 H 7.118504 9.937689 12.445354 6.287092 8.240281 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613481 10.715978 12.702503 0.000000 10 C 3.235603 2.974555 4.501468 10.398344 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587504 2.428937 3.609079 10.452366 1.547258 13 C 4.676023 3.424879 4.416612 11.840957 1.535096 14 C 3.026143 5.383524 7.029942 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317709 4.702752 12.939247 2.577695 17 C 5.504635 3.703808 4.731893 12.236481 2.548745 18 C 1.377602 5.989163 7.753940 6.865817 4.444511 19 C 6.855586 5.240281 5.255445 14.236021 3.867907 20 C 6.839731 4.733351 5.278897 13.589653 3.844831 21 C 6.057661 2.198939 1.324455 12.294747 3.606645 22 C 2.315159 6.471176 7.940741 7.774676 4.816509 23 C 7.399732 5.388400 5.502330 14.508870 4.333005 24 C 2.454786 6.709716 8.604522 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750730 4.127450 26 C 3.746061 7.844699 9.621574 4.833155 6.830245 27 C 2.830683 6.575666 8.653465 4.833759 5.640877 28 C 4.880602 8.714407 10.557788 3.511179 7.934381 29 C 4.216332 7.586707 9.679823 3.511461 6.932306 30 C 5.073881 8.603445 10.589272 2.591980 7.984024 31 C 6.468446 9.739164 11.730257 1.163398 9.302857 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734437 4.159938 9.479680 2.160925 34 H 4.072477 3.303534 3.919849 11.136424 2.194391 35 H 2.799431 5.293152 7.178369 9.319632 2.833892 36 H 4.064516 5.510428 6.986868 11.066708 2.768307 37 H 3.257298 6.387227 7.988552 10.135162 3.502384 38 H 3.792712 1.917765 4.052258 9.743602 1.934183 39 H 5.279520 3.546138 4.960092 11.537752 2.710504 40 H 7.586385 6.078180 5.814093 15.073733 4.730559 41 H 7.581718 5.306685 5.862229 14.000031 4.714273 42 H 6.411211 3.228129 2.153158 12.900895 4.016818 43 H 3.359273 7.332965 8.684368 7.746581 5.836444 44 H 7.099091 2.103221 2.150437 11.910513 4.961049 45 H 4.111162 8.216843 9.829418 5.633541 7.108619 46 H 2.449312 5.886142 8.045880 5.652444 4.880017 47 H 5.847182 9.637805 11.398998 3.494314 8.904803 48 H 4.844581 7.763330 9.920010 3.495027 7.270852 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586006 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582758 7.054375 5.333771 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689307 8.338097 6.625597 4.732210 27 C 5.223745 5.875189 7.086101 5.359673 4.123699 28 C 7.366291 7.826474 9.445891 7.697771 5.979905 29 C 6.586619 7.140412 8.356269 6.634338 5.509397 30 C 7.548870 8.029277 9.459569 7.706732 6.310196 31 C 8.923278 9.353575 10.760034 9.011963 7.720579 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943456 6.408194 5.626055 43 H 4.947997 5.465569 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836605 8.595475 6.947025 4.864009 46 H 4.570770 5.310834 6.255368 4.579398 3.716536 47 H 8.305816 8.711473 10.422781 8.680756 6.876344 48 H 7.048974 7.594036 8.615162 6.951288 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827446 4.543668 4.997740 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809668 1.470285 9.275877 9.177868 25 C 4.912170 4.342338 7.250500 5.585156 5.076785 26 C 9.127203 9.158431 2.511254 10.494136 10.525081 27 C 8.140888 7.606715 2.482739 9.439720 8.975027 28 C 10.326641 10.156589 3.780624 11.685512 11.535639 29 C 9.462331 8.776033 3.762771 10.744357 10.134167 30 C 10.482933 9.991060 4.273865 11.805217 11.364131 31 C 11.829571 11.210132 5.702428 13.137333 12.573361 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631640 5.471888 5.749163 34 H 2.893254 4.122133 4.798111 4.169418 5.116660 35 H 4.551251 3.846317 4.098241 5.569473 4.994501 36 H 3.348455 3.009595 5.347763 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102326 4.405332 5.371422 43 H 7.581393 8.341029 2.220567 8.923286 9.593643 44 H 5.798492 4.892564 7.953090 6.368146 5.533627 45 H 9.240660 9.541357 2.745902 10.611878 10.883775 46 H 7.390964 6.660372 2.670815 8.642593 8.014181 47 H 11.251058 11.180453 4.655795 12.619626 12.559119 48 H 9.810295 8.867525 4.630082 11.036469 10.190892 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822900 2.538640 9.811930 0.000000 25 C 2.090977 7.663048 5.632906 7.946331 0.000000 26 C 8.830660 3.025703 11.106260 1.403773 9.025300 27 C 8.031034 3.778098 9.783527 1.403212 7.805788 28 C 9.876378 4.409681 12.213745 2.425948 9.857859 29 C 9.165505 4.960027 11.018926 2.426825 8.749769 30 C 10.033468 5.219239 12.179909 2.803774 9.736752 31 C 11.262167 6.624176 13.451612 4.232355 10.816356 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824964 6.132056 4.663222 3.871271 34 H 2.646830 4.614802 5.108140 6.064798 4.137726 35 H 6.410500 4.871157 5.727893 4.901405 6.527614 36 H 6.153628 5.781467 4.316406 6.398550 6.582248 37 H 7.009701 4.633984 5.933047 5.355808 7.593166 38 H 3.677171 5.671241 5.124640 5.634716 3.139005 39 H 4.687874 7.285997 3.372942 7.434718 4.277024 40 H 5.057940 8.515102 2.162728 9.989806 6.336211 41 H 5.779430 9.439993 2.145514 9.850578 5.539740 42 H 1.081145 6.945175 5.175638 8.212548 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471605 44 H 3.136721 8.480736 6.223411 8.507907 1.081489 45 H 8.950232 2.727996 11.343164 2.165823 9.370973 46 H 7.463951 4.044411 8.887640 2.147325 7.138077 47 H 10.707033 5.068365 13.198936 3.408810 10.747357 48 H 9.519367 5.902180 11.178817 3.409979 8.883614 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018194 6.821884 6.252897 7.061916 34 H 7.066435 6.556418 8.293561 7.862258 8.651128 35 H 6.254611 4.670165 7.192376 5.859911 7.028221 36 H 7.706282 6.351261 8.763590 7.593680 8.719461 37 H 6.540792 5.517340 7.632624 6.772141 7.738340 38 H 6.935362 5.327378 7.797740 6.402639 7.570074 39 H 8.812979 7.053298 9.703393 8.130278 9.404392 40 H 11.149516 10.261385 12.389636 11.593469 12.598806 41 H 11.224037 9.516254 12.161634 10.597826 11.881625 42 H 9.152976 8.578486 10.278512 9.768680 10.564546 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584340 8.219500 10.304764 9.042940 10.060102 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381607 3.252018 0.000000 34 H 10.014221 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266029 4.749276 0.000000 36 H 9.998192 2.496876 4.716631 4.527126 1.776036 37 H 9.046038 2.473907 4.854752 4.877653 1.774137 38 H 8.739832 4.034339 2.600869 3.460905 3.492480 39 H 10.554814 4.319096 4.530185 4.581185 3.546101 40 H 13.957607 4.494126 6.149624 4.650798 6.438541 41 H 13.028008 5.806056 6.602123 6.116136 5.556536 42 H 11.839081 4.914939 3.580438 2.546762 6.846245 43 H 6.635088 5.143173 4.667341 5.397669 5.926729 44 H 11.043118 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869393 7.053101 6.735426 46 H 4.596605 5.573741 4.579803 6.083488 3.784495 47 H 2.676157 8.956404 7.686203 9.113855 8.220977 48 H 2.676175 8.048883 6.773154 8.408105 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711905 2.412316 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357816 4.701338 43 H 6.815377 5.592308 6.667704 8.347311 9.354730 44 H 7.266265 8.338894 3.663046 4.661386 7.154449 45 H 8.031077 6.780878 7.434464 9.307934 11.178516 46 H 5.501907 4.871664 4.463055 6.051645 9.516040 47 H 9.757535 8.561707 8.811098 10.753995 13.285804 48 H 7.827152 7.163688 6.518238 8.116567 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807397 4.167790 9.291562 0.000000 45 H 11.655245 9.150358 2.249901 10.011783 0.000000 46 H 8.507504 8.072032 4.798735 7.528529 4.298429 47 H 13.207488 11.062084 4.700788 11.199846 2.451540 48 H 10.549761 10.209269 6.348170 9.061864 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367410316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2419 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1347 325. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000516 -0.000003127 -0.000002116 2 9 0.000000301 -0.000002329 -0.000000782 3 9 -0.000000194 0.000001399 -0.000000212 4 8 -0.000000215 0.000001511 0.000000609 5 7 0.000000040 -0.000000966 0.000002841 6 7 0.000000113 -0.000000218 -0.000001444 7 7 -0.000000255 0.000000286 0.000003935 8 7 -0.000000154 -0.000001012 0.000005250 9 7 -0.000000317 0.000002438 -0.000000025 10 6 -0.000000052 0.000000096 0.000000100 11 6 0.000000094 -0.000000387 -0.000001703 12 6 0.000000066 -0.000001273 0.000001325 13 6 -0.000000089 0.000000397 -0.000000025 14 6 -0.000000026 0.000001086 -0.000002864 15 6 0.000000149 -0.000001090 -0.000001605 16 6 0.000000185 -0.000000771 -0.000000409 17 6 -0.000000224 0.000001982 0.000000400 18 6 0.000000203 -0.000001222 -0.000001360 19 6 0.000000081 -0.000000503 -0.000000456 20 6 -0.000000268 0.000002354 0.000000263 21 6 0.000000200 -0.000002053 0.000003864 22 6 0.000000392 -0.000002815 -0.000001873 23 6 -0.000000127 0.000001094 -0.000000151 24 6 0.000000090 -0.000000441 -0.000001172 25 6 -0.000000163 0.000000233 0.000005080 26 6 0.000000255 -0.000001336 -0.000001278 27 6 -0.000000119 0.000001240 -0.000000779 28 6 0.000000114 -0.000000605 -0.000001019 29 6 -0.000000201 0.000001984 -0.000000457 30 6 -0.000000134 0.000001049 -0.000000558 31 6 -0.000000171 0.000001845 -0.000000302 32 1 0.000000253 -0.000001358 -0.000002128 33 1 0.000000123 -0.000001511 0.000001438 34 1 0.000000282 -0.000002516 0.000000881 35 1 -0.000000153 0.000002077 -0.000002450 36 1 -0.000000073 0.000001577 -0.000002909 37 1 0.000000076 0.000000719 -0.000004106 38 1 -0.000000245 0.000001521 0.000001799 39 1 -0.000000396 0.000002943 0.000000659 40 1 0.000000202 -0.000001471 -0.000000807 41 1 -0.000000461 0.000003567 0.000000542 42 1 0.000000212 -0.000003038 0.000003474 43 1 0.000000527 -0.000003808 -0.000002050 44 1 -0.000000395 0.000001207 0.000006091 45 1 0.000000375 -0.000002638 -0.000001626 46 1 -0.000000221 0.000001931 -0.000000655 47 1 0.000000199 -0.000001320 -0.000001108 48 1 -0.000000395 0.000003270 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001648 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 0.000000020 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 28 127 Trust test= 0.00D+00 RLast= 6.27D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.06349505D-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= 5.36437092D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 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-3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97539 0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 -0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06217 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92810 -0.00000 0.00000 -0.00002 -0.00002 1.92808 D64 -1.24483 -0.00000 0.00000 -0.00002 -0.00002 -1.24484 D65 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0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.452818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715027 2.562907 2 9 0 -3.569148 -1.141903 1.732308 3 9 0 -7.010465 -1.112035 -1.437637 4 8 0 -0.873477 0.289539 -1.258814 5 7 0 -2.130170 2.040754 0.730051 6 7 0 1.550134 -1.017924 0.230145 7 7 0 -1.822775 2.742871 -0.383017 8 7 0 -3.484079 3.761740 0.750045 9 7 0 8.660248 0.931223 -1.670438 10 6 0 -1.561193 -0.210090 -0.138940 11 6 0 -0.886809 -1.562548 0.256363 12 6 0 -1.437750 0.801625 1.025191 13 6 0 -3.038173 -0.457746 -0.476160 14 6 0 -0.805404 -2.514186 -0.940385 15 6 0 0.478308 -1.383650 0.866436 16 6 0 -3.968969 -0.907084 0.462161 17 6 0 -3.519358 -0.243076 -1.770075 18 6 0 2.652042 -0.968849 1.055480 19 6 0 -5.304213 -1.134366 0.171250 20 6 0 -4.851050 -0.457115 -2.113413 21 6 0 -3.121553 2.659960 1.389449 22 6 0 2.404127 -1.316483 2.361230 23 6 0 -5.722500 -0.899733 -1.130327 24 6 0 3.948668 -0.565584 0.491675 25 6 0 -2.665001 3.762551 -0.327536 26 6 0 5.114081 -0.524575 1.273154 27 6 0 4.033035 -0.209976 -0.863105 28 6 0 6.325901 -0.140898 0.723254 29 6 0 5.239912 0.175339 -1.424886 30 6 0 6.396340 0.212339 -0.632996 31 6 0 7.644087 0.608539 -1.204834 32 1 0 -1.527238 -2.012059 1.021189 33 1 0 -0.379698 1.026516 1.181844 34 1 0 -1.858879 0.401615 1.947337 35 1 0 -0.152149 -2.101160 -1.710371 36 1 0 -1.796910 -2.678391 -1.369976 37 1 0 -0.404150 -3.480198 -0.623029 38 1 0 -1.071870 1.244851 -1.315704 39 1 0 -2.815572 0.094692 -2.522314 40 1 0 -5.989142 -1.481733 0.935483 41 1 0 -5.210962 -0.286981 -3.121833 42 1 0 -3.534993 2.283535 2.314785 43 1 0 3.087242 -1.361414 3.197304 44 1 0 -2.679236 4.528700 -1.090709 45 1 0 5.081671 -0.795661 2.323112 46 1 0 3.134201 -0.240140 -1.468359 47 1 0 7.219914 -0.113422 1.336950 48 1 0 5.293161 0.448435 -2.473466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076294 3.633798 6.201309 2.932851 0.000000 6 N 2.562360 5.336564 8.722053 3.130551 4.811450 7 N 5.931084 4.755617 6.548637 2.772549 1.351436 8 N 7.156872 5.001779 6.401174 4.786119 2.189809 9 N 9.352730 12.862140 15.805073 9.564157 11.109749 10 C 3.861728 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672946 2.969877 6.386138 2.407762 1.449825 13 C 5.017732 2.372201 4.139037 2.420102 2.919232 14 C 3.916042 4.082246 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839914 3.023835 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484638 17 C 6.259460 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260291 9.979989 4.400998 5.659785 19 C 6.536647 2.333969 2.345274 4.868676 4.524179 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843444 6.110974 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140692 5.872958 23 C 7.497746 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641261 11.141070 5.200820 6.618315 25 C 7.073217 5.395750 6.623969 4.017294 2.090244 26 C 4.702503 8.717246 12.437769 6.551679 7.704222 27 C 4.977127 8.086893 11.095164 4.947723 6.751964 28 C 6.077594 9.996609 13.545154 7.479633 8.732971 29 C 6.294650 9.450002 12.317841 6.116710 7.902001 30 C 6.767109 10.331485 13.496067 7.297113 8.826232 31 C 8.191692 11.722947 14.757047 8.523706 10.066335 32 H 2.767194 2.330720 6.076318 3.305023 4.107747 33 H 3.271514 3.895850 7.443262 2.596876 2.072908 34 H 3.416535 2.313807 6.347284 3.356037 2.059651 35 H 4.384795 4.944502 6.934641 2.537649 5.198430 36 H 4.784305 3.889189 5.444190 3.110256 5.176051 37 H 3.821169 4.586115 7.065067 3.851676 5.940613 38 H 5.208536 4.606883 6.390358 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851599 40 H 6.938154 2.570367 2.609880 5.841436 5.228938 41 H 8.360949 5.195107 2.599123 4.755732 5.454048 42 H 5.867139 3.474777 6.139175 4.881629 2.131632 43 H 2.446142 6.819232 11.113440 6.186270 6.699513 44 H 8.006396 6.396649 7.120238 4.610803 3.131536 45 H 4.433271 8.677880 12.667401 7.033608 7.911620 46 H 4.909591 7.482802 10.182111 4.047956 6.144028 47 H 6.775666 10.845180 14.532695 8.509015 9.614201 48 H 7.118505 9.937717 12.445368 6.287133 8.240378 6 7 8 9 10 6 N 0.000000 7 N 5.088818 0.000000 8 N 6.961235 2.254297 0.000000 9 N 7.613482 10.716029 12.702568 0.000000 10 C 3.235610 2.974555 4.501468 10.398362 0.000000 11 C 2.497197 4.452132 5.944542 10.053743 1.562114 12 C 3.587521 2.428936 3.609078 10.452405 1.547258 13 C 4.676027 3.424882 4.416612 11.840971 1.535097 14 C 3.026136 5.383526 7.029943 10.099623 2.553896 15 C 1.299012 4.887156 6.495313 8.873472 2.558826 16 C 5.525090 4.317713 4.702756 12.939261 2.577695 17 C 5.504637 3.703809 4.731891 12.236491 2.548745 18 C 1.377602 5.989168 7.753950 6.865817 4.444514 19 C 6.855589 5.240285 5.255448 14.236033 3.867906 20 C 6.839732 4.733353 5.278895 13.589661 3.844831 21 C 6.057679 2.198939 1.324455 12.294806 3.606645 22 C 2.315159 6.471163 7.940733 7.774675 4.816505 23 C 7.399734 5.388403 5.502331 14.508878 4.333005 24 C 2.454786 6.709733 8.604547 5.395753 5.557213 25 C 6.397759 1.323696 1.353540 11.750790 4.127450 26 C 3.746062 7.844685 9.621564 4.833155 6.830241 27 C 2.830684 6.575736 8.653541 4.833759 5.640904 28 C 4.880603 8.714407 10.557794 3.511179 7.934382 29 C 4.216333 7.586782 9.679908 3.511460 6.932333 30 C 5.073882 8.603484 10.589322 2.591980 7.984039 31 C 6.468447 9.739211 11.730316 1.163398 9.302874 32 H 3.329305 4.966740 6.102418 10.940413 2.143396 33 H 2.968117 2.734435 4.159938 9.479726 2.160925 34 H 4.072494 3.303533 3.919849 11.136463 2.194391 35 H 2.799423 5.293156 7.178370 9.319617 2.833892 36 H 4.064510 5.510430 6.986867 11.066695 2.768306 37 H 3.257287 6.387229 7.988551 10.135137 3.502384 38 H 3.792718 1.917766 4.052259 9.743630 1.934183 39 H 5.279521 3.546137 4.960088 11.537760 2.710504 40 H 7.586389 6.078185 5.814098 15.073745 4.730559 41 H 7.581718 5.306686 5.862226 14.000036 4.714273 42 H 6.411230 3.228129 2.153158 12.900955 4.016817 43 H 3.359273 7.332948 8.684356 7.746580 5.836439 44 H 7.099103 2.103221 2.150437 11.910575 4.961050 45 H 4.111163 8.216795 9.829370 5.633541 7.108602 46 H 2.449313 5.886249 8.045992 5.652444 4.880059 47 H 5.847183 9.637786 11.398982 3.494314 8.904798 48 H 4.844582 7.763437 9.920129 3.495027 7.270889 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815502 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835175 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175762 21 C 4.909943 2.534026 3.634218 6.128985 5.439056 22 C 3.914240 4.586001 6.197326 4.757756 2.438790 23 C 5.074065 5.089200 2.798016 5.178839 6.532324 24 C 4.942788 5.582778 7.054381 5.333765 3.585119 25 C 5.644430 3.478951 4.239369 6.575037 6.147305 26 C 6.174296 6.689304 8.338094 6.625602 4.732211 27 C 5.223746 5.875244 7.086120 5.359649 4.123700 28 C 7.366292 7.826481 9.445892 7.697772 5.979906 29 C 6.586620 7.140468 8.356289 6.634314 5.509398 30 C 7.548871 8.029310 9.459580 7.706721 6.310197 31 C 8.923279 9.353612 10.760047 9.011949 7.720580 32 H 1.094152 2.815110 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149898 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167458 4.190732 3.543053 1.090968 2.748133 36 H 2.172180 4.239850 2.696462 1.092975 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787112 3.751507 39 H 3.766646 3.870780 2.131076 3.653699 4.951644 40 H 5.147964 5.092832 3.427755 5.608563 6.468562 41 H 5.633611 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943453 6.408191 5.626060 43 H 4.947997 5.465562 7.199421 5.796727 3.498568 44 H 6.490817 4.461996 5.036978 7.289450 6.982577 45 H 6.362572 6.836576 8.595463 6.947042 4.864009 46 H 4.570771 5.310913 6.255399 4.579359 3.716537 47 H 8.305817 8.711467 10.422777 8.680763 6.876344 48 H 7.048975 7.594110 8.615191 6.951255 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425637 0.000000 21 C 3.781770 4.309114 6.827458 4.543669 4.997736 22 C 6.662614 7.301203 1.373788 8.015465 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809670 1.470285 9.275882 9.177870 25 C 4.912174 4.342337 7.250506 5.585161 5.076785 26 C 9.127202 9.158426 2.511254 10.494135 10.525076 27 C 8.140906 7.606729 2.482740 9.439734 8.975038 28 C 10.326643 10.156587 3.780624 11.685514 11.535637 29 C 9.462350 8.776049 3.762772 10.744372 10.134179 30 C 10.482944 9.991068 4.273865 11.805226 11.364136 31 C 11.829584 11.210141 5.702428 13.137343 12.573368 32 H 2.737797 3.858627 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631652 5.471888 5.749163 34 H 2.893254 4.122131 4.798124 4.169417 5.116658 35 H 4.551245 3.846315 4.098238 5.569466 4.994497 36 H 3.348447 3.009596 5.347761 4.130444 3.848966 37 H 4.528409 4.636723 4.297043 5.490394 5.579893 38 H 4.023035 2.900099 4.938674 5.077837 4.220809 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714916 4.803133 7.102341 4.405329 5.371416 43 H 7.581394 8.341025 2.220567 8.923288 9.593642 44 H 5.798497 4.892565 7.953093 6.368152 5.533629 45 H 9.240651 9.541343 2.745902 10.611871 10.883764 46 H 7.390991 6.660397 2.670816 8.642614 8.014200 47 H 11.251056 11.180446 4.655796 12.619625 12.559112 48 H 9.810320 8.867550 4.630082 11.036490 10.190911 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077954 8.854757 0.000000 24 C 7.822925 2.538640 9.811933 0.000000 25 C 2.090977 7.663036 5.632909 7.946351 0.000000 26 C 8.830654 3.025702 11.106257 1.403773 9.025286 27 C 8.031105 3.778099 9.783539 1.403212 7.805863 28 C 9.876386 4.409680 12.213745 2.425948 9.857860 29 C 9.165583 4.960028 11.018939 2.426825 8.749853 30 C 10.033515 5.219238 12.179915 2.803774 9.736797 31 C 11.262221 6.624175 13.451620 4.232355 10.816411 32 H 4.950275 4.211314 4.844225 5.688429 6.038186 33 H 3.198282 3.824955 6.132056 4.663246 3.871270 34 H 2.646830 4.614802 5.108139 6.064819 4.137726 35 H 6.410500 4.871160 5.727887 4.901398 6.527616 36 H 6.153625 5.781470 4.316401 6.398544 6.582249 37 H 7.009700 4.633992 5.933043 5.355797 7.593167 38 H 3.677171 5.671228 5.124642 5.634723 3.139006 39 H 4.687869 7.285992 3.372942 7.434719 4.277022 40 H 5.057942 8.515106 2.162728 9.989813 6.336217 41 H 5.779425 9.439991 2.145514 9.850577 5.539740 42 H 1.081145 6.945174 5.175633 8.212575 3.150593 43 H 7.615046 1.080595 9.826143 2.948869 8.471589 44 H 3.136721 8.480721 6.223416 8.507924 1.081489 45 H 8.950191 2.727993 11.343155 2.165823 9.370921 46 H 7.464054 4.044412 8.887658 2.147325 7.138190 47 H 10.707023 5.068363 13.198932 3.408811 10.747336 48 H 9.519473 5.902180 11.178835 3.409979 8.883734 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394484 33 H 5.709275 5.018260 6.821892 6.252963 7.061955 34 H 7.066436 6.556468 8.293572 7.862310 8.651161 35 H 6.254616 4.670139 7.192377 5.859886 7.028209 36 H 7.706286 6.351239 8.763591 7.593658 8.719450 37 H 6.540801 5.517299 7.632626 6.772101 7.738319 38 H 6.935347 5.327422 7.797735 6.402684 7.570095 39 H 8.812971 7.053312 9.703388 8.130293 9.404397 40 H 11.149517 10.261399 12.389639 11.593484 12.598816 41 H 11.224031 9.516263 12.161630 10.597836 11.881628 42 H 9.152975 8.578556 10.278525 9.768755 10.564594 43 H 2.917315 4.325189 4.254351 5.325433 5.300757 44 H 9.584321 8.219576 10.304761 9.043026 10.060147 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381650 3.252015 0.000000 34 H 10.014258 2.606446 1.778893 0.000000 35 H 8.269179 3.059450 4.266034 4.749278 0.000000 36 H 9.998179 2.496877 4.716631 4.527123 1.776036 37 H 9.046014 2.473906 4.854754 4.877652 1.774137 38 H 8.739856 4.034339 2.600869 3.460905 3.492483 39 H 10.554821 4.319100 4.530184 4.581184 3.546102 40 H 13.957619 4.494127 6.149624 4.650798 6.438534 41 H 13.028012 5.806061 6.602122 6.116134 5.556533 42 H 11.839136 4.914937 3.580439 2.546762 6.846245 43 H 6.635086 5.143174 4.667329 5.397667 5.926732 44 H 11.043173 6.969128 4.766305 5.189946 7.122162 45 H 4.580846 6.844874 5.869358 7.053078 6.735442 46 H 4.596604 5.573738 4.579899 6.083558 3.784449 47 H 2.676157 8.956405 7.686196 9.113853 8.220984 48 H 2.676175 8.048881 6.773241 8.408172 6.060870 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711908 2.412316 0.000000 40 H 4.931728 6.133103 6.056539 4.951063 0.000000 41 H 4.521459 6.288569 4.768720 2.498597 4.300559 42 H 6.420211 7.187040 4.508469 5.357810 4.701337 43 H 6.815381 5.592317 6.667689 8.347305 9.354734 44 H 7.266268 8.338896 3.663047 4.661385 7.154456 45 H 8.031092 6.780908 7.434429 9.307917 11.178511 46 H 5.501872 4.871599 4.463130 6.051671 9.516059 47 H 9.757542 8.561720 8.811082 10.753986 13.285805 48 H 7.827121 7.163631 6.518306 8.116592 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485518 7.610420 0.000000 44 H 5.807399 4.167790 9.291543 0.000000 45 H 11.655233 9.150323 2.249897 10.011726 0.000000 46 H 8.507520 8.072128 4.798737 7.528645 4.298429 47 H 13.207480 11.062078 4.700785 11.199820 2.451540 48 H 10.549777 10.209370 6.348170 9.061991 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360014632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000372 -0.000002982 -0.000002051 2 9 0.000000329 -0.000002345 -0.000000683 3 9 -0.000000144 0.000001419 -0.000000209 4 8 -0.000000220 0.000001513 0.000000653 5 7 0.000000059 -0.000000924 0.000003010 6 7 -0.000000061 -0.000000202 -0.000001194 7 7 -0.000000372 0.000000386 0.000003576 8 7 -0.000000095 -0.000001340 0.000005157 9 7 -0.000000339 0.000002453 0.000000001 10 6 0.000000031 -0.000000078 0.000000086 11 6 0.000000159 -0.000000351 -0.000001711 12 6 0.000000162 -0.000001512 0.000001298 13 6 0.000000073 0.000000465 0.000000089 14 6 -0.000000035 0.000001142 -0.000002788 15 6 0.000000304 -0.000001174 -0.000001832 16 6 0.000000072 -0.000000770 -0.000000430 17 6 -0.000000270 0.000001994 0.000000285 18 6 0.000000344 -0.000001021 -0.000001583 19 6 -0.000000068 -0.000000475 -0.000000668 20 6 -0.000000364 0.000002322 0.000000290 21 6 0.000000001 -0.000001798 0.000003961 22 6 0.000000438 -0.000002978 -0.000001959 23 6 -0.000000039 0.000001060 0.000000018 24 6 0.000000092 -0.000000443 -0.000001166 25 6 -0.000000041 0.000000411 0.000005196 26 6 0.000000032 -0.000001365 -0.000001412 27 6 -0.000000124 0.000001186 -0.000000577 28 6 0.000000080 -0.000000608 -0.000001047 29 6 -0.000000291 0.000001977 -0.000000450 30 6 -0.000000094 0.000001059 -0.000000510 31 6 -0.000000071 0.000001852 -0.000000378 32 1 0.000000235 -0.000001377 -0.000002112 33 1 0.000000138 -0.000001490 0.000001420 34 1 0.000000248 -0.000002517 0.000000926 35 1 -0.000000164 0.000002064 -0.000002447 36 1 -0.000000102 0.000001551 -0.000002940 37 1 0.000000088 0.000000715 -0.000004127 38 1 -0.000000292 0.000001546 0.000001814 39 1 -0.000000377 0.000002951 0.000000614 40 1 0.000000256 -0.000001450 -0.000000811 41 1 -0.000000424 0.000003567 0.000000556 42 1 0.000000257 -0.000003043 0.000003461 43 1 0.000000582 -0.000003839 -0.000001960 44 1 -0.000000402 0.000001191 0.000006099 45 1 0.000000397 -0.000002658 -0.000001590 46 1 -0.000000206 0.000001946 -0.000000649 47 1 0.000000222 -0.000001324 -0.000001099 48 1 -0.000000377 0.000003292 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001650 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 0.000000045 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 6.18D-11 DEPred=-3.45D-12 R=-1.79D+01 Trust test=-1.79D+01 RLast= 9.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.22903674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25881 0.74119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 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0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 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D61 1.06217 0.00000 -0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92808 0.00000 0.00001 -0.00000 0.00001 1.92809 D64 -1.24484 0.00000 0.00001 -0.00000 0.00001 -1.24483 D65 -2.17192 0.00000 0.00001 -0.00000 0.00001 -2.17191 D66 0.93834 0.00000 0.00001 -0.00000 0.00001 0.93835 D67 -0.10965 0.00000 0.00001 -0.00000 0.00001 -0.10964 D68 3.00061 0.00000 0.00001 -0.00000 0.00001 3.00062 D69 -0.00117 -0.00000 -0.00000 0.00000 0.00000 -0.00117 D70 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D74 0.00788 0.00000 -0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00000 -0.00000 0.00000 3.13916 D87 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11640 0.00000 0.00003 0.00000 0.00003 -3.11637 D90 0.02556 0.00000 0.00003 0.00000 0.00003 0.02559 D91 0.02444 0.00000 0.00003 0.00000 0.00003 0.02447 D92 -3.11679 0.00000 0.00003 0.00000 0.00003 -3.11676 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 -0.00000 -0.00000 -0.00000 3.13947 D112 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? 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=-1.185191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715042 2.562909 2 9 0 -3.569146 -1.141888 1.732316 3 9 0 -7.010468 -1.112030 -1.437624 4 8 0 -0.873476 0.289525 -1.258821 5 7 0 -2.130159 2.040756 0.730036 6 7 0 1.550131 -1.017926 0.230150 7 7 0 -1.822767 2.742864 -0.383039 8 7 0 -3.484066 3.761743 0.750021 9 7 0 8.660236 0.931258 -1.670429 10 6 0 -1.561191 -0.210096 -0.138943 11 6 0 -0.886811 -1.562553 0.256367 12 6 0 -1.437742 0.801626 1.025182 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805408 -2.514197 -0.940377 15 6 0 0.478307 -1.383657 0.866440 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519359 -0.243086 -1.770074 18 6 0 2.652041 -0.968856 1.055484 19 6 0 -5.304214 -1.134355 0.171261 20 6 0 -4.851052 -0.457123 -2.113409 21 6 0 -3.121539 2.659969 1.389433 22 6 0 2.404128 -1.316499 2.361231 23 6 0 -5.722502 -0.899730 -1.130318 24 6 0 3.948665 -0.565586 0.491679 25 6 0 -2.664991 3.762547 -0.327562 26 6 0 5.114086 -0.524617 1.273147 27 6 0 4.033021 -0.209930 -0.863089 28 6 0 6.325904 -0.140931 0.723248 29 6 0 5.239895 0.175394 -1.424868 30 6 0 6.396332 0.212356 -0.632990 31 6 0 7.644077 0.608565 -1.204827 32 1 0 -1.527241 -2.012059 1.021195 33 1 0 -0.379688 1.026515 1.181830 34 1 0 -1.858870 0.401624 1.947331 35 1 0 -0.152153 -2.101176 -1.710365 36 1 0 -1.796915 -2.678403 -1.369966 37 1 0 -0.404156 -3.480208 -0.623016 38 1 0 -1.071868 1.244837 -1.315717 39 1 0 -2.815573 0.094673 -2.522317 40 1 0 -5.989143 -1.481714 0.935497 41 1 0 -5.210965 -0.286995 -3.121829 42 1 0 -3.534976 2.283551 2.314773 43 1 0 3.087243 -1.361433 3.197305 44 1 0 -2.679226 4.528690 -1.090740 45 1 0 5.081685 -0.795743 2.323094 46 1 0 3.134180 -0.240063 -1.468335 47 1 0 7.219924 -0.113486 1.336935 48 1 0 5.293136 0.448528 -2.473440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076306 3.633796 6.201309 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130549 4.811440 7 N 5.931098 4.755614 6.548634 2.772548 1.351436 8 N 7.156884 5.001774 6.401170 4.786118 2.189809 9 N 9.352730 12.862130 15.805068 9.564146 11.109718 10 C 3.861734 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672957 2.969877 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023837 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843440 6.110974 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140698 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641256 11.141068 5.200818 6.618303 25 C 7.073231 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717246 12.437771 6.551686 7.704232 27 C 4.977126 8.086879 11.095157 4.947703 6.751919 28 C 6.077595 9.996607 13.545155 7.479637 8.732972 29 C 6.294649 9.449987 12.317833 6.116691 7.901954 30 C 6.767109 10.331477 13.496063 7.297104 8.826207 31 C 8.191692 11.722937 14.757043 8.523696 10.066307 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944505 6.934643 2.537647 5.198429 36 H 4.784300 3.889195 5.444193 3.110255 5.176052 37 H 3.821160 4.586120 7.065070 3.851675 5.940613 38 H 5.208547 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867148 3.474774 6.139177 4.881629 2.131632 43 H 2.446142 6.819231 11.113439 6.186276 6.699521 44 H 8.006410 6.396644 7.120232 4.610803 3.131536 45 H 4.433272 8.677887 12.667407 7.033624 7.911653 46 H 4.909590 7.482782 10.182099 4.047921 6.143958 47 H 6.775667 10.845182 14.532698 8.509024 9.614215 48 H 7.118504 9.937698 12.445357 6.287104 8.240312 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.715999 12.702531 0.000000 10 C 3.235606 2.974555 4.501468 10.398351 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587511 2.428937 3.609078 10.452381 1.547258 13 C 4.676024 3.424880 4.416610 11.840962 1.535096 14 C 3.026140 5.383524 7.029941 10.099631 2.553896 15 C 1.299012 4.887158 6.495313 8.873471 2.558826 16 C 5.525087 4.317710 4.702751 12.939252 2.577695 17 C 5.504635 3.703808 4.731891 12.236484 2.548745 18 C 1.377602 5.989167 7.753946 6.865817 4.444513 19 C 6.855587 5.240281 5.255443 14.236025 3.867906 20 C 6.839731 4.733351 5.278894 13.589655 3.844831 21 C 6.057669 2.198939 1.324455 12.294771 3.606645 22 C 2.315159 6.471174 7.940741 7.774676 4.816508 23 C 7.399732 5.388400 5.502328 14.508872 4.333005 24 C 2.454786 6.709724 8.604534 5.395753 5.557209 25 C 6.397751 1.323696 1.353540 11.750755 4.127449 26 C 3.746061 7.844700 9.621578 4.833155 6.830245 27 C 2.830684 6.575689 8.653491 4.833759 5.640886 28 C 4.880602 8.714413 10.557798 3.511179 7.934383 29 C 4.216332 7.586732 9.679852 3.511461 6.932314 30 C 5.073881 8.603461 10.589294 2.591980 7.984029 31 C 6.468447 9.739183 11.730282 1.163398 9.302863 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968104 2.734437 4.159939 9.479698 2.160925 34 H 4.072484 3.303534 3.919849 11.136439 2.194391 35 H 2.799429 5.293153 7.178368 9.319627 2.833892 36 H 4.064514 5.510429 6.986867 11.066703 2.768307 37 H 3.257293 6.387228 7.988551 10.135151 3.502384 38 H 3.792714 1.917766 4.052258 9.743613 1.934183 39 H 5.279520 3.546138 4.960089 11.537754 2.710504 40 H 7.586387 6.078181 5.814092 15.073738 4.730559 41 H 7.581717 5.306685 5.862226 14.000032 4.714273 42 H 6.411219 3.228129 2.153158 12.900920 4.016817 43 H 3.359273 7.332961 8.684367 7.746581 5.836443 44 H 7.099096 2.103221 2.150437 11.910539 4.961049 45 H 4.111162 8.216834 9.829412 5.633541 7.108616 46 H 2.449312 5.886174 8.045914 5.652444 4.880029 47 H 5.847182 9.637806 11.399003 3.494314 8.904804 48 H 4.844581 7.763364 9.920048 3.495027 7.270863 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456663 5.914870 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582766 7.054377 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689310 8.338097 6.625597 4.732210 27 C 5.223746 5.875207 7.086106 5.359666 4.123699 28 C 7.366292 7.826480 9.445893 7.697770 5.979906 29 C 6.586619 7.140431 8.356275 6.634330 5.509397 30 C 7.548870 8.029290 9.459573 7.706727 6.310196 31 C 8.923278 9.353590 10.760038 9.011957 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147964 5.092832 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836600 8.595473 6.947028 4.864009 46 H 4.570771 5.310858 6.255376 4.579386 3.716536 47 H 8.305816 8.711475 10.422781 8.680756 6.876344 48 H 7.048974 7.594060 8.615171 6.951278 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827452 4.543667 4.997737 22 C 6.662614 7.301205 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809668 1.470285 9.275879 9.177868 25 C 4.912170 4.342336 7.250504 5.585156 5.076783 26 C 9.127204 9.158430 2.511254 10.494137 10.525080 27 C 8.140894 7.606718 2.482740 9.439724 8.975030 28 C 10.326643 10.156589 3.780624 11.685513 11.535638 29 C 9.462337 8.776037 3.762771 10.744361 10.134169 30 C 10.482937 9.991062 4.273865 11.805220 11.364132 31 C 11.829576 11.210134 5.702428 13.137336 12.573363 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846315 4.098240 5.569469 4.994498 36 H 3.348452 3.009596 5.347762 4.130449 3.848967 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714915 4.803136 7.102333 4.405329 5.371419 43 H 7.581394 8.341028 2.220567 8.923287 9.593643 44 H 5.798492 4.892562 7.953093 6.368146 5.533626 45 H 9.240659 9.541353 2.745902 10.611878 10.883772 46 H 7.390972 6.660378 2.670816 8.642599 8.014185 47 H 11.251059 11.180452 4.655795 12.619627 12.559117 48 H 9.810302 8.867531 4.630082 11.036474 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077953 8.854757 0.000000 24 C 7.822911 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946340 0.000000 26 C 8.830664 3.025703 11.106259 1.403773 9.025302 27 C 8.031058 3.778098 9.783530 1.403212 7.805813 28 C 9.876387 4.409680 12.213745 2.425948 9.857866 29 C 9.165532 4.960027 11.018929 2.426825 8.749798 30 C 10.033487 5.219239 12.179910 2.803774 9.736771 31 C 11.262189 6.624176 13.451614 4.232355 10.816379 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663232 3.871271 34 H 2.646829 4.614803 5.108140 6.064806 4.137726 35 H 6.410499 4.871158 5.727889 4.901402 6.527614 36 H 6.153626 5.781468 4.316403 6.398547 6.582248 37 H 7.009700 4.633985 5.933045 5.355802 7.593166 38 H 3.677171 5.671238 5.124640 5.634719 3.139005 39 H 4.687872 7.285995 3.372942 7.434718 4.277022 40 H 5.057939 8.515104 2.162728 9.989809 6.336212 41 H 5.779427 9.439992 2.145514 9.850577 5.539738 42 H 1.081145 6.945177 5.175635 8.212560 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471602 44 H 3.136721 8.480733 6.223411 8.507916 1.081489 45 H 8.950226 2.727995 11.343162 2.165823 9.370964 46 H 7.463982 4.044411 8.887644 2.147325 7.138111 47 H 10.707038 5.068364 13.198936 3.408810 10.747359 48 H 9.519401 5.902180 11.178821 3.409979 8.883652 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520792 8.394485 33 H 5.709283 5.018216 6.821891 6.252919 7.061932 34 H 7.066439 6.556434 8.293568 7.862275 8.651141 35 H 6.254611 4.670157 7.192375 5.859903 7.028217 36 H 7.706282 6.351254 8.763589 7.593673 8.719456 37 H 6.540791 5.517326 7.632621 6.772127 7.738331 38 H 6.935360 5.327392 7.797741 6.402654 7.570083 39 H 8.812977 7.053301 9.703391 8.130281 9.404393 40 H 11.149517 10.261389 12.389638 11.593473 12.598810 41 H 11.224035 9.516255 12.161632 10.597828 11.881625 42 H 9.152982 8.578510 10.278523 9.768706 10.564566 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584341 8.219525 10.304770 9.042970 10.060121 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381623 3.252017 0.000000 34 H 10.014236 2.606447 1.778893 0.000000 35 H 8.269188 3.059450 4.266031 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046027 2.473907 4.854753 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492481 39 H 10.554816 4.319097 4.530184 4.581185 3.546100 40 H 13.957611 4.494126 6.149624 4.650798 6.438537 41 H 13.028009 5.806058 6.602122 6.116136 5.556533 42 H 11.839104 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667338 5.397669 5.926730 44 H 11.043141 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869388 7.053098 6.735430 46 H 4.596605 5.573740 4.579832 6.083509 3.784482 47 H 2.676157 8.956404 7.686206 9.113859 8.220978 48 H 2.676175 8.048882 6.773182 8.408127 6.060895 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357814 4.701336 43 H 6.815378 5.592309 6.667699 8.347309 9.354732 44 H 7.266266 8.338894 3.663046 4.661385 7.154449 45 H 8.031080 6.780883 7.434456 9.307929 11.178516 46 H 5.501897 4.871644 4.463077 6.051651 9.516045 47 H 9.757535 8.561706 8.811096 10.753993 13.285806 48 H 7.827143 7.163670 6.518259 8.116573 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485519 7.610424 0.000000 44 H 5.807396 4.167790 9.291558 0.000000 45 H 11.655242 9.150354 2.249900 10.011773 0.000000 46 H 8.507507 8.072061 4.798736 7.528564 4.298429 47 H 13.207485 11.062090 4.700787 11.199847 2.451540 48 H 10.549764 10.209302 6.348170 9.061905 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365054430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3363 1648. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003154 -0.000002114 2 9 0.000000318 -0.000002333 -0.000000740 3 9 -0.000000143 0.000001409 -0.000000199 4 8 -0.000000193 0.000001454 0.000000595 5 7 -0.000000042 -0.000001084 0.000003059 6 7 0.000000057 -0.000000247 -0.000001384 7 7 -0.000000090 0.000000394 0.000003641 8 7 0.000000028 -0.000001224 0.000005285 9 7 -0.000000237 0.000002466 -0.000000063 10 6 0.000000015 0.000000055 0.000000072 11 6 0.000000108 -0.000000382 -0.000001669 12 6 0.000000144 -0.000001408 0.000001306 13 6 -0.000000034 0.000000429 0.000000019 14 6 -0.000000018 0.000001092 -0.000002859 15 6 0.000000212 -0.000001053 -0.000001655 16 6 0.000000067 -0.000000797 -0.000000395 17 6 -0.000000275 0.000001989 0.000000307 18 6 0.000000180 -0.000001206 -0.000001476 19 6 0.000000082 -0.000000490 -0.000000497 20 6 -0.000000308 0.000002339 0.000000289 21 6 -0.000000019 -0.000001752 0.000003830 22 6 0.000000398 -0.000002811 -0.000001835 23 6 -0.000000132 0.000001088 -0.000000134 24 6 0.000000099 -0.000000437 -0.000001185 25 6 -0.000000358 0.000000312 0.000005210 26 6 0.000000285 -0.000001326 -0.000001274 27 6 -0.000000081 0.000001252 -0.000000826 28 6 0.000000139 -0.000000550 -0.000001176 29 6 -0.000000067 0.000001974 -0.000000357 30 6 0.000000001 0.000001097 -0.000000642 31 6 -0.000000546 0.000001725 -0.000000124 32 1 0.000000248 -0.000001354 -0.000002133 33 1 0.000000138 -0.000001488 0.000001437 34 1 0.000000261 -0.000002511 0.000000895 35 1 -0.000000156 0.000002074 -0.000002448 36 1 -0.000000078 0.000001575 -0.000002912 37 1 0.000000070 0.000000729 -0.000004108 38 1 -0.000000269 0.000001561 0.000001820 39 1 -0.000000377 0.000002951 0.000000654 40 1 0.000000216 -0.000001467 -0.000000814 41 1 -0.000000454 0.000003570 0.000000544 42 1 0.000000257 -0.000003046 0.000003423 43 1 0.000000552 -0.000003808 -0.000002013 44 1 -0.000000367 0.000001170 0.000006095 45 1 0.000000373 -0.000002619 -0.000001602 46 1 -0.000000220 0.000001909 -0.000000647 47 1 0.000000163 -0.000001308 -0.000001094 48 1 -0.000000415 0.000003240 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000042 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= -7.59D-11 DEPred=-1.19D-11 R= 6.41D+00 Trust test= 6.41D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.04357607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35764 0.64236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 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-3.14128 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.084216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715046 2.562904 2 9 0 -3.569145 -1.141890 1.732315 3 9 0 -7.010470 -1.112025 -1.437622 4 8 0 -0.873477 0.289528 -1.258822 5 7 0 -2.130158 2.040754 0.730040 6 7 0 1.550132 -1.017927 0.230146 7 7 0 -1.822770 2.742865 -0.383034 8 7 0 -3.484066 3.761741 0.750033 9 7 0 8.660239 0.931255 -1.670426 10 6 0 -1.561191 -0.210095 -0.138944 11 6 0 -0.886811 -1.562554 0.256362 12 6 0 -1.437741 0.801624 1.025182 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805409 -2.514195 -0.940384 15 6 0 0.478307 -1.383659 0.866435 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519361 -0.243083 -1.770074 18 6 0 2.652040 -0.968857 1.055481 19 6 0 -5.304214 -1.134353 0.171261 20 6 0 -4.851054 -0.457118 -2.113407 21 6 0 -3.121537 2.659965 1.389441 22 6 0 2.404127 -1.316503 2.361227 23 6 0 -5.722503 -0.899726 -1.130317 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664993 3.762547 -0.327553 26 6 0 5.114080 -0.524590 1.273153 27 6 0 4.033028 -0.209956 -0.863097 28 6 0 6.325899 -0.140906 0.723255 29 6 0 5.239903 0.175367 -1.424875 30 6 0 6.396334 0.212354 -0.632988 31 6 0 7.644079 0.608563 -1.204824 32 1 0 -1.527241 -2.012062 1.021189 33 1 0 -0.379687 1.026513 1.181829 34 1 0 -1.858867 0.401619 1.947332 35 1 0 -0.152154 -2.101172 -1.710372 36 1 0 -1.796915 -2.678399 -1.369974 37 1 0 -0.404155 -3.480207 -0.623026 38 1 0 -1.071870 1.244839 -1.315716 39 1 0 -2.815575 0.094678 -2.522317 40 1 0 -5.989142 -1.481714 0.935498 41 1 0 -5.210967 -0.286988 -3.121827 42 1 0 -3.534972 2.283546 2.314781 43 1 0 3.087242 -1.361439 3.197301 44 1 0 -2.679231 4.528692 -1.090730 45 1 0 5.081673 -0.795693 2.323107 46 1 0 3.134192 -0.240109 -1.468349 47 1 0 7.219914 -0.113439 1.336949 48 1 0 5.293149 0.448480 -2.473451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076303 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130550 4.811440 7 N 5.931097 4.755612 6.548630 2.772548 1.351436 8 N 7.156881 5.001771 6.401168 4.786119 2.189808 9 N 9.352730 12.862130 15.805072 9.564150 11.109721 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672954 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919231 14 C 3.916037 4.082252 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536646 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959652 3.843438 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140698 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141069 5.200819 6.618302 25 C 7.073229 5.395743 6.623962 4.017294 2.090244 26 C 4.702503 8.717241 12.437769 6.551681 7.704217 27 C 4.977127 8.086884 11.095163 4.947714 6.751936 28 C 6.077594 9.996603 13.545154 7.479633 8.732960 29 C 6.294650 9.449992 12.317840 6.116700 7.901970 30 C 6.767109 10.331477 13.496066 7.297108 8.826209 31 C 8.191692 11.722937 14.757046 8.523700 10.066310 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271527 3.895850 7.443262 2.596874 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944506 6.934645 2.537646 5.198429 36 H 4.784301 3.889197 5.444195 3.110255 5.176052 37 H 3.821161 4.586122 7.065072 3.851675 5.940613 38 H 5.208547 4.606881 6.390354 0.977352 2.436919 39 H 6.469772 4.494315 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867143 3.474772 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186277 6.699520 44 H 8.006409 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677877 12.667402 7.033615 7.911625 46 H 4.909591 7.482792 10.182108 4.047941 6.143991 47 H 6.775666 10.845174 14.532695 8.509018 9.614194 48 H 7.118505 9.937706 12.445366 6.287119 8.240339 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716005 12.702535 0.000000 10 C 3.235606 2.974555 4.501468 10.398353 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587510 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424878 4.416610 11.840964 1.535096 14 C 3.026141 5.383524 7.029942 10.099632 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702749 12.939254 2.577695 17 C 5.504636 3.703806 4.731891 12.236488 2.548745 18 C 1.377602 5.989167 7.753944 6.865817 4.444512 19 C 6.855587 5.240278 5.255441 14.236028 3.867907 20 C 6.839732 4.733349 5.278894 13.589660 3.844831 21 C 6.057668 2.198939 1.324455 12.294773 3.606645 22 C 2.315159 6.471173 7.940738 7.774675 4.816507 23 C 7.399733 5.388397 5.502326 14.508876 4.333005 24 C 2.454786 6.709726 8.604533 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750762 4.127450 26 C 3.746061 7.844686 9.621559 4.833155 6.830239 27 C 2.830684 6.575711 8.653511 4.833759 5.640894 28 C 4.880602 8.714402 10.557783 3.511179 7.934379 29 C 4.216333 7.586753 9.679873 3.511461 6.932322 30 C 5.073882 8.603466 10.589296 2.591980 7.984031 31 C 6.468447 9.739189 11.730286 1.163398 9.302865 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968103 2.734437 4.159939 9.479698 2.160925 34 H 4.072482 3.303534 3.919849 11.136439 2.194391 35 H 2.799429 5.293153 7.178369 9.319628 2.833891 36 H 4.064514 5.510428 6.986867 11.066704 2.768307 37 H 3.257294 6.387228 7.988551 10.135151 3.502384 38 H 3.792716 1.917766 4.052259 9.743618 1.934182 39 H 5.279521 3.546137 4.960091 11.537759 2.710504 40 H 7.586387 6.078178 5.814088 15.073739 4.730559 41 H 7.581719 5.306683 5.862226 14.000037 4.714273 42 H 6.411217 3.228129 2.153158 12.900920 4.016818 43 H 3.359273 7.332961 8.684364 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910548 4.961050 45 H 4.111163 8.216807 9.829377 5.633541 7.108605 46 H 2.449313 5.886213 8.045952 5.652444 4.880044 47 H 5.847182 9.637787 11.398976 3.494314 8.904796 48 H 4.844581 7.763398 9.920083 3.495027 7.270875 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582764 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689297 8.338093 6.625603 4.732210 27 C 5.223746 5.875219 7.086113 5.359660 4.123700 28 C 7.366292 7.826469 9.445889 7.697775 5.979906 29 C 6.586619 7.140442 8.356282 6.634325 5.509398 30 C 7.548871 8.029290 9.459575 7.706728 6.310196 31 C 8.923278 9.353590 10.760041 9.011958 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836578 8.595464 6.947039 4.864009 46 H 4.570771 5.310882 6.255389 4.579373 3.716537 47 H 8.305816 8.711459 10.422776 8.680764 6.876344 48 H 7.048975 7.594078 8.615181 6.951269 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827450 4.543665 4.997738 22 C 6.662613 7.301204 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275879 9.177870 25 C 4.912167 4.342336 7.250504 5.585153 5.076782 26 C 9.127199 9.158427 2.511253 10.494133 10.525077 27 C 8.140900 7.606726 2.482740 9.439729 8.975036 28 C 10.326639 10.156587 3.780623 11.685511 11.535637 29 C 9.462343 8.776045 3.762771 10.744367 10.134177 30 C 10.482938 9.991066 4.273865 11.805222 11.364136 31 C 11.829577 11.210138 5.702428 13.137338 12.573367 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116661 35 H 4.551249 3.846316 4.098241 5.569471 4.994499 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528415 4.636722 4.297045 5.490400 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803138 7.102329 4.405330 5.371421 43 H 7.581393 8.341028 2.220567 8.923285 9.593642 44 H 5.798490 4.892561 7.953094 6.368142 5.533623 45 H 9.240651 9.541347 2.745902 10.611870 10.883766 46 H 7.390982 6.660391 2.670816 8.642608 8.014197 47 H 11.251053 11.180448 4.655795 12.619622 12.559114 48 H 9.810311 8.867543 4.630082 11.036483 10.190908 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822910 2.538640 9.811932 0.000000 25 C 2.090977 7.663045 5.632902 7.946342 0.000000 26 C 8.830646 3.025703 11.106256 1.403773 9.025286 27 C 8.031075 3.778099 9.783536 1.403212 7.805836 28 C 9.876372 4.409680 12.213744 2.425948 9.857854 29 C 9.165549 4.960028 11.018936 2.426825 8.749821 30 C 10.033488 5.219238 12.179913 2.803774 9.736776 31 C 11.262191 6.624175 13.451617 4.232355 10.816385 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824960 6.132055 4.663230 3.871271 34 H 2.646829 4.614799 5.108141 6.064804 4.137726 35 H 6.410499 4.871159 5.727891 4.901404 6.527614 36 H 6.153627 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633987 5.933047 5.355803 7.593166 38 H 3.677171 5.671238 5.124639 5.634721 3.139006 39 H 4.687874 7.285995 3.372942 7.434720 4.277023 40 H 5.057937 8.515102 2.162728 9.989809 6.336208 41 H 5.779428 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945171 5.175636 8.212556 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223407 8.507919 1.081489 45 H 8.950194 2.727994 11.343156 2.165823 9.370933 46 H 7.464016 4.044412 8.887655 2.147325 7.138152 47 H 10.707013 5.068363 13.198932 3.408810 10.747335 48 H 9.519429 5.902180 11.178831 3.409979 8.883690 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709268 5.018230 6.821879 6.252931 7.061932 34 H 7.066426 6.556444 8.293557 7.862284 8.651140 35 H 6.254618 4.670152 7.192381 5.859899 7.028218 36 H 7.706288 6.351250 8.763595 7.593669 8.719457 37 H 6.540802 5.517315 7.632630 6.772118 7.738331 38 H 6.935352 5.327408 7.797736 6.402669 7.570087 39 H 8.812975 7.053309 9.703390 8.130290 9.404397 40 H 11.149513 10.261394 12.389635 11.593478 12.598811 41 H 11.224033 9.516262 12.161632 10.597835 11.881629 42 H 9.152962 8.578524 10.278507 9.768720 10.564565 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584326 8.219551 10.304758 9.042996 10.060128 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381624 3.252018 0.000000 34 H 10.014235 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749276 0.000000 36 H 9.998188 2.496876 4.716631 4.527126 1.776036 37 H 9.046027 2.473907 4.854753 4.877653 1.774137 38 H 8.739847 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319097 4.530184 4.581186 3.546100 40 H 13.957613 4.494127 6.149624 4.650798 6.438539 41 H 13.028013 5.806057 6.602122 6.116137 5.556534 42 H 11.839104 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397666 5.926731 44 H 11.043150 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844873 5.869362 7.053075 6.735441 46 H 4.596605 5.573739 4.579860 6.083529 3.784467 47 H 2.676157 8.956405 7.686187 9.113841 8.220987 48 H 2.676175 8.048882 6.773202 8.408142 6.060886 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931736 6.133111 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357816 4.701335 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154445 45 H 8.031090 6.780902 7.434441 9.307923 11.178508 46 H 5.501886 4.871622 4.463107 6.051665 9.516054 47 H 9.757543 8.561720 8.811086 10.753989 13.285800 48 H 7.827135 7.163653 6.518283 8.116586 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807394 4.167790 9.291559 0.000000 45 H 11.655237 9.150320 2.249898 10.011743 0.000000 46 H 8.507518 8.072091 4.798737 7.528608 4.298429 47 H 13.207483 11.062064 4.700786 11.199824 2.451540 48 H 10.549776 10.209327 6.348170 9.061947 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364965457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3572 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 763. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003218 -0.000002119 2 9 0.000000316 -0.000002323 -0.000000771 3 9 -0.000000158 0.000001406 -0.000000199 4 8 -0.000000204 0.000001481 0.000000587 5 7 0.000000049 -0.000001090 0.000002881 6 7 0.000000126 -0.000000259 -0.000001372 7 7 -0.000000174 0.000000400 0.000003830 8 7 -0.000000079 -0.000001005 0.000005285 9 7 -0.000000263 0.000002453 -0.000000054 10 6 -0.000000012 0.000000116 0.000000100 11 6 0.000000122 -0.000000395 -0.000001644 12 6 0.000000105 -0.000001337 0.000001348 13 6 -0.000000069 0.000000397 0.000000013 14 6 -0.000000013 0.000001090 -0.000002870 15 6 0.000000163 -0.000001005 -0.000001646 16 6 0.000000095 -0.000000797 -0.000000419 17 6 -0.000000260 0.000001983 0.000000343 18 6 0.000000182 -0.000001231 -0.000001525 19 6 0.000000127 -0.000000491 -0.000000444 20 6 -0.000000286 0.000002344 0.000000280 21 6 0.000000074 -0.000001887 0.000003847 22 6 0.000000442 -0.000002744 -0.000001842 23 6 -0.000000163 0.000001093 -0.000000169 24 6 0.000000098 -0.000000439 -0.000001168 25 6 -0.000000250 0.000000139 0.000005123 26 6 0.000000208 -0.000001350 -0.000001276 27 6 -0.000000146 0.000001221 -0.000000714 28 6 0.000000129 -0.000000626 -0.000000931 29 6 -0.000000273 0.000001990 -0.000000500 30 6 -0.000000098 0.000001065 -0.000000585 31 6 -0.000000212 0.000001834 -0.000000271 32 1 0.000000242 -0.000001344 -0.000002143 33 1 0.000000111 -0.000001497 0.000001437 34 1 0.000000278 -0.000002503 0.000000875 35 1 -0.000000156 0.000002072 -0.000002449 36 1 -0.000000073 0.000001580 -0.000002908 37 1 0.000000069 0.000000722 -0.000004103 38 1 -0.000000244 0.000001543 0.000001797 39 1 -0.000000382 0.000002941 0.000000664 40 1 0.000000197 -0.000001467 -0.000000815 41 1 -0.000000460 0.000003565 0.000000538 42 1 0.000000223 -0.000003062 0.000003477 43 1 0.000000534 -0.000003806 -0.000002032 44 1 -0.000000383 0.000001188 0.000006091 45 1 0.000000385 -0.000002642 -0.000001649 46 1 -0.000000201 0.000001942 -0.000000653 47 1 0.000000212 -0.000001326 -0.000001113 48 1 -0.000000389 0.000003282 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000016 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.46D-11 DEPred=-1.08D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.26801639D-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: 0.82712 0.17288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.995686D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715042 2.562905 2 9 0 -3.569146 -1.141892 1.732314 3 9 0 -7.010468 -1.112028 -1.437625 4 8 0 -0.873477 0.289529 -1.258821 5 7 0 -2.130160 2.040754 0.730041 6 7 0 1.550132 -1.017927 0.230147 7 7 0 -1.822769 2.742865 -0.383032 8 7 0 -3.484067 3.761742 0.750031 9 7 0 8.660239 0.931251 -1.670429 10 6 0 -1.561191 -0.210095 -0.138943 11 6 0 -0.886811 -1.562553 0.256363 12 6 0 -1.437743 0.801624 1.025184 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805408 -2.514194 -0.940382 15 6 0 0.478307 -1.383657 0.866437 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519360 -0.243082 -1.770074 18 6 0 2.652041 -0.968855 1.055481 19 6 0 -5.304214 -1.134356 0.171259 20 6 0 -4.851053 -0.457118 -2.113408 21 6 0 -3.121540 2.659966 1.389440 22 6 0 2.404127 -1.316499 2.361229 23 6 0 -5.722502 -0.899728 -1.130318 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664993 3.762548 -0.327553 26 6 0 5.114082 -0.524594 1.273152 27 6 0 4.033027 -0.209952 -0.863096 28 6 0 6.325900 -0.140910 0.723253 29 6 0 5.239902 0.175370 -1.424875 30 6 0 6.396335 0.212352 -0.632990 31 6 0 7.644079 0.608560 -1.204826 32 1 0 -1.527241 -2.012061 1.021191 33 1 0 -0.379689 1.026514 1.181832 34 1 0 -1.858870 0.401619 1.947332 35 1 0 -0.152153 -2.101171 -1.710370 36 1 0 -1.796914 -2.678399 -1.369972 37 1 0 -0.404155 -3.480206 -0.623024 38 1 0 -1.071869 1.244840 -1.315714 39 1 0 -2.815574 0.094680 -2.522317 40 1 0 -5.989142 -1.481718 0.935495 41 1 0 -5.210966 -0.286988 -3.121828 42 1 0 -3.534977 2.283546 2.314779 43 1 0 3.087242 -1.361433 3.197303 44 1 0 -2.679228 4.528693 -1.090729 45 1 0 5.081676 -0.795700 2.323104 46 1 0 3.134190 -0.240102 -1.468347 47 1 0 7.219916 -0.113448 1.336946 48 1 0 5.293147 0.448485 -2.473451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076303 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130550 4.811442 7 N 5.931095 4.755614 6.548633 2.772548 1.351436 8 N 7.156881 5.001774 6.401170 4.786119 2.189809 9 N 9.352730 12.862132 15.805071 9.564150 11.109724 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672954 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.400999 5.659780 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959652 3.843441 6.110973 4.205477 1.342037 22 C 1.712012 6.008828 10.154196 5.140697 5.872962 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641256 11.141069 5.200819 6.618304 25 C 7.073227 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717243 12.437769 6.551682 7.704221 27 C 4.977127 8.086884 11.095162 4.947712 6.751936 28 C 6.077594 9.996605 13.545154 7.479634 8.732964 29 C 6.294650 9.449992 12.317838 6.116699 7.901971 30 C 6.767109 10.331478 13.496066 7.297107 8.826212 31 C 8.191692 11.722939 14.757045 8.523700 10.066312 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596875 2.072908 34 H 3.416541 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944505 6.934644 2.537647 5.198429 36 H 4.784301 3.889195 5.444193 3.110255 5.176052 37 H 3.821162 4.586120 7.065070 3.851675 5.940613 38 H 5.208545 4.606882 6.390356 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755732 5.454048 42 H 5.867144 3.474774 6.139177 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186276 6.699519 44 H 8.006407 6.396644 7.120232 4.610803 3.131536 45 H 4.433271 8.677880 12.667403 7.033616 7.911631 46 H 4.909591 7.482791 10.182106 4.047938 6.143988 47 H 6.775666 10.845177 14.532696 8.509019 9.614200 48 H 7.118505 9.937706 12.445364 6.287117 8.240338 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716006 12.702538 0.000000 10 C 3.235607 2.974555 4.501468 10.398354 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587512 2.428937 3.609079 10.452386 1.547258 13 C 4.676025 3.424880 4.416611 11.840965 1.535096 14 C 3.026140 5.383524 7.029942 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525087 4.317710 4.702752 12.939254 2.577695 17 C 5.504636 3.703808 4.731891 12.236487 2.548745 18 C 1.377602 5.989166 7.753945 6.865817 4.444512 19 C 6.855587 5.240281 5.255444 14.236028 3.867907 20 C 6.839732 4.733350 5.278894 13.589659 3.844831 21 C 6.057670 2.198939 1.324455 12.294778 3.606645 22 C 2.315159 6.471171 7.940738 7.774675 4.816507 23 C 7.399733 5.388400 5.502328 14.508875 4.333005 24 C 2.454786 6.709726 8.604535 5.395753 5.557209 25 C 6.397753 1.323696 1.353540 11.750763 4.127450 26 C 3.746061 7.844688 9.621564 4.833155 6.830241 27 C 2.830684 6.575708 8.653510 4.833759 5.640893 28 C 4.880602 8.714404 10.557787 3.511179 7.934380 29 C 4.216333 7.586751 9.679872 3.511461 6.932321 30 C 5.073881 8.603466 10.589299 2.591980 7.984032 31 C 6.468447 9.739190 11.730288 1.163398 9.302866 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968105 2.734437 4.159938 9.479703 2.160925 34 H 4.072484 3.303534 3.919849 11.136443 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833892 36 H 4.064513 5.510429 6.986867 11.066702 2.768307 37 H 3.257293 6.387228 7.988551 10.135149 3.502384 38 H 3.792715 1.917766 4.052258 9.743618 1.934183 39 H 5.279521 3.546137 4.960090 11.537758 2.710504 40 H 7.586387 6.078181 5.814092 15.073740 4.730559 41 H 7.581718 5.306684 5.862226 14.000036 4.714273 42 H 6.411220 3.228129 2.153158 12.900925 4.016818 43 H 3.359273 7.332958 8.684363 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910548 4.961049 45 H 4.111163 8.216811 9.829384 5.633541 7.108607 46 H 2.449313 5.886208 8.045948 5.652444 4.880043 47 H 5.847182 9.637790 11.398983 3.494314 8.904798 48 H 4.844581 7.763394 9.920080 3.495027 7.270874 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582767 7.054378 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689301 8.338094 6.625602 4.732210 27 C 5.223746 5.875220 7.086113 5.359660 4.123700 28 C 7.366292 7.826474 9.445891 7.697774 5.979906 29 C 6.586619 7.140443 8.356281 6.634325 5.509398 30 C 7.548870 8.029293 9.459575 7.706727 6.310196 31 C 8.923278 9.353594 10.760041 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836583 8.595466 6.947037 4.864009 46 H 4.570771 5.310881 6.255387 4.579374 3.716537 47 H 8.305816 8.711464 10.422777 8.680762 6.876344 48 H 7.048974 7.594079 8.615180 6.951269 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827452 4.543667 4.997737 22 C 6.662613 7.301204 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809669 1.470285 9.275879 9.177869 25 C 4.912170 4.342336 7.250503 5.585156 5.076783 26 C 9.127201 9.158427 2.511253 10.494134 10.525078 27 C 8.140899 7.606724 2.482740 9.439729 8.975035 28 C 10.326641 10.156588 3.780623 11.685512 11.535638 29 C 9.462342 8.776044 3.762771 10.744366 10.134175 30 C 10.482939 9.991065 4.273865 11.805222 11.364135 31 C 11.829578 11.210137 5.702428 13.137338 12.573366 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169418 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636723 4.297045 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803136 7.102332 4.405330 5.371419 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953093 6.368146 5.533625 45 H 9.240653 9.541348 2.745902 10.611872 10.883767 46 H 7.390981 6.660388 2.670816 8.642607 8.014194 47 H 11.251055 11.180449 4.655795 12.619624 12.559114 48 H 9.810310 8.867541 4.630082 11.036482 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822912 2.538639 9.811932 0.000000 25 C 2.090977 7.663043 5.632905 7.946342 0.000000 26 C 8.830651 3.025703 11.106257 1.403773 9.025289 27 C 8.031075 3.778099 9.783535 1.403212 7.805833 28 C 9.876378 4.409680 12.213744 2.425948 9.857856 29 C 9.165549 4.960027 11.018935 2.426825 8.749819 30 C 10.033492 5.219238 12.179913 2.803774 9.736777 31 C 11.262195 6.624175 13.451617 4.232355 10.816386 32 H 4.950276 4.211314 4.844223 5.688429 6.038186 33 H 3.198282 3.824959 6.132056 4.663233 3.871271 34 H 2.646829 4.614801 5.108140 6.064807 4.137726 35 H 6.410499 4.871159 5.727890 4.901402 6.527614 36 H 6.153627 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633988 5.933046 5.355802 7.593166 38 H 3.677171 5.671236 5.124640 5.634720 3.139006 39 H 4.687872 7.285995 3.372942 7.434719 4.277022 40 H 5.057939 8.515103 2.162728 9.989809 6.336212 41 H 5.779427 9.439992 2.145514 9.850578 5.539738 42 H 1.081145 6.945173 5.175635 8.212560 3.150593 43 H 7.615050 1.080595 9.826143 2.948870 8.471599 44 H 3.136721 8.480730 6.223411 8.507917 1.081489 45 H 8.950201 2.727994 11.343157 2.165823 9.370938 46 H 7.464013 4.044412 8.887653 2.147325 7.138147 47 H 10.707020 5.068363 13.198933 3.408810 10.747340 48 H 9.519429 5.902180 11.178829 3.409979 8.883686 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078477 7.520792 8.394485 33 H 5.709272 5.018231 6.821884 6.252933 7.061935 34 H 7.066431 6.556446 8.293562 7.862286 8.651144 35 H 6.254616 4.670151 7.192379 5.859898 7.028216 36 H 7.706286 6.351249 8.763593 7.593668 8.719456 37 H 6.540799 5.517316 7.632627 6.772118 7.738329 38 H 6.935353 5.327405 7.797736 6.402667 7.570087 39 H 8.812975 7.053308 9.703390 8.130288 9.404396 40 H 11.149515 10.261393 12.389636 11.593478 12.598812 41 H 11.224033 9.516260 12.161631 10.597834 11.881628 42 H 9.152969 8.578526 10.278513 9.768722 10.564569 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584327 8.219547 10.304760 9.042992 10.060127 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381628 3.252017 0.000000 34 H 10.014239 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046025 2.473907 4.854753 4.877653 1.774137 38 H 8.739846 4.034339 2.600869 3.460905 3.492481 39 H 10.554819 4.319098 4.530184 4.581185 3.546101 40 H 13.957613 4.494126 6.149624 4.650798 6.438538 41 H 13.028012 5.806058 6.602122 6.116136 5.556534 42 H 11.839109 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667336 5.397667 5.926731 44 H 11.043149 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844873 5.869367 7.053081 6.735438 46 H 4.596605 5.573739 4.579859 6.083528 3.784468 47 H 2.676157 8.956405 7.686193 9.113848 8.220984 48 H 2.676175 8.048882 6.773203 8.408143 6.060885 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357814 4.701336 43 H 6.815378 5.592311 6.667698 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661385 7.154449 45 H 8.031088 6.780898 7.434442 9.307924 11.178510 46 H 5.501886 4.871624 4.463103 6.051663 9.516052 47 H 9.757541 8.561717 8.811087 10.753989 13.285802 48 H 7.827135 7.163654 6.518280 8.116583 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807395 4.167790 9.291555 0.000000 45 H 11.655237 9.150329 2.249898 10.011746 0.000000 46 H 8.507516 8.072089 4.798736 7.528601 4.298429 47 H 13.207483 11.062073 4.700786 11.199828 2.451540 48 H 10.549773 10.209327 6.348170 9.061942 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364132199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000388 -0.000003135 -0.000002104 2 9 0.000000317 -0.000002329 -0.000000750 3 9 -0.000000164 0.000001409 -0.000000204 4 8 -0.000000224 0.000001507 0.000000609 5 7 0.000000131 -0.000000923 0.000002725 6 7 0.000000018 -0.000000245 -0.000001252 7 7 -0.000000370 0.000000356 0.000003910 8 7 -0.000000211 -0.000000952 0.000005247 9 7 -0.000000268 0.000002464 -0.000000042 10 6 0.000000001 0.000000070 0.000000131 11 6 0.000000155 -0.000000379 -0.000001637 12 6 0.000000095 -0.000001330 0.000001344 13 6 -0.000000046 0.000000410 0.000000002 14 6 -0.000000016 0.000001101 -0.000002847 15 6 0.000000242 -0.000001075 -0.000001751 16 6 0.000000108 -0.000000778 -0.000000424 17 6 -0.000000244 0.000001983 0.000000353 18 6 0.000000242 -0.000001143 -0.000001593 19 6 0.000000066 -0.000000487 -0.000000507 20 6 -0.000000309 0.000002338 0.000000277 21 6 0.000000147 -0.000002058 0.000003960 22 6 0.000000467 -0.000002832 -0.000001888 23 6 -0.000000116 0.000001087 -0.000000110 24 6 0.000000109 -0.000000442 -0.000001152 25 6 -0.000000007 0.000000109 0.000005048 26 6 0.000000146 -0.000001341 -0.000001346 27 6 -0.000000143 0.000001198 -0.000000667 28 6 0.000000091 -0.000000618 -0.000000963 29 6 -0.000000272 0.000001971 -0.000000480 30 6 -0.000000053 0.000001075 -0.000000573 31 6 -0.000000236 0.000001816 -0.000000279 32 1 0.000000251 -0.000001356 -0.000002141 33 1 0.000000094 -0.000001508 0.000001433 34 1 0.000000278 -0.000002510 0.000000880 35 1 -0.000000162 0.000002067 -0.000002446 36 1 -0.000000082 0.000001570 -0.000002918 37 1 0.000000073 0.000000722 -0.000004114 38 1 -0.000000254 0.000001526 0.000001805 39 1 -0.000000385 0.000002940 0.000000648 40 1 0.000000215 -0.000001461 -0.000000812 41 1 -0.000000451 0.000003566 0.000000541 42 1 0.000000204 -0.000003043 0.000003506 43 1 0.000000563 -0.000003820 -0.000001990 44 1 -0.000000412 0.000001217 0.000006093 45 1 0.000000390 -0.000002633 -0.000001624 46 1 -0.000000192 0.000001934 -0.000000654 47 1 0.000000209 -0.000001313 -0.000001106 48 1 -0.000000384 0.000003277 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 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 0.000000026 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 Trust test= 0.00D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.87371332D-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= 5.36437099D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 -0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 0.00000 0.00000 0.00000 0.00000 3.12090 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14008 D5 -2.80441 0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 -0.00000 -0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 -0.00000 -0.00000 1.39733 D8 3.11386 0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D11 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0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00000 0.00000 0.00000 1.24704 D32 -2.98836 0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00000 0.00000 0.00000 -0.82308 D35 1.22470 0.00000 0.00000 0.00000 0.00000 1.22470 D36 1.17225 -0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93995 0.00000 0.00000 0.00000 0.00000 -2.93994 D38 -0.89216 -0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06329 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 0.00000 0.00000 0.00000 0.00000 1.06217 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92808 D64 -1.24484 0.00000 0.00000 -0.00000 -0.00000 -1.24484 D65 -2.17191 -0.00000 0.00000 -0.00000 -0.00000 -2.17192 D66 0.93835 0.00000 0.00000 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-0.00789 D85 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 -0.00001 -0.00001 3.13915 D87 -3.14084 -0.00000 0.00000 0.00000 0.00000 -3.14083 D88 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11639 -0.00000 0.00000 -0.00005 -0.00005 -3.11643 D90 0.02558 -0.00000 0.00000 -0.00005 -0.00005 0.02553 D91 0.02445 -0.00000 0.00000 -0.00005 -0.00005 0.02440 D92 -3.11678 -0.00000 0.00000 -0.00005 -0.00005 -3.11683 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 0.00000 0.00000 -0.00001 -0.00001 0.00257 D103 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D105 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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=-3.443072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715049 2.562896 2 9 0 -3.569144 -1.141900 1.732310 3 9 0 -7.010471 -1.112020 -1.437624 4 8 0 -0.873479 0.289536 -1.258821 5 7 0 -2.130161 2.040751 0.730051 6 7 0 1.550132 -1.017928 0.230140 7 7 0 -1.822773 2.742867 -0.383019 8 7 0 -3.484066 3.761740 0.750056 9 7 0 8.660246 0.931241 -1.670424 10 6 0 -1.561192 -0.210094 -0.138945 11 6 0 -0.886811 -1.562554 0.256354 12 6 0 -1.437743 0.801620 1.025187 13 6 0 -3.038174 -0.457745 -0.476160 14 6 0 -0.805408 -2.514188 -0.940397 15 6 0 0.478307 -1.383660 0.866428 16 6 0 -3.968969 -0.907080 0.462164 17 6 0 -3.519363 -0.243074 -1.770074 18 6 0 2.652040 -0.968856 1.055475 19 6 0 -5.304214 -1.134356 0.171258 20 6 0 -4.851057 -0.457108 -2.113407 21 6 0 -3.121537 2.659960 1.389457 22 6 0 2.404126 -1.316502 2.361222 23 6 0 -5.722505 -0.899722 -1.130318 24 6 0 3.948666 -0.565586 0.491674 25 6 0 -2.664996 3.762549 -0.327532 26 6 0 5.114069 -0.524540 1.273165 27 6 0 4.033042 -0.210008 -0.863113 28 6 0 6.325890 -0.140859 0.723268 29 6 0 5.239919 0.175311 -1.424890 30 6 0 6.396339 0.212347 -0.632989 31 6 0 7.644085 0.608552 -1.204824 32 1 0 -1.527240 -2.012066 1.021179 33 1 0 -0.379689 1.026509 1.181835 34 1 0 -1.858869 0.401610 1.947334 35 1 0 -0.152152 -2.101161 -1.710382 36 1 0 -1.796914 -2.678389 -1.369988 37 1 0 -0.404155 -3.480202 -0.623044 38 1 0 -1.071872 1.244847 -1.315710 39 1 0 -2.815578 0.094691 -2.522316 40 1 0 -5.989142 -1.481721 0.935493 41 1 0 -5.210971 -0.286973 -3.121826 42 1 0 -3.534971 2.283536 2.314797 43 1 0 3.087240 -1.361441 3.197296 44 1 0 -2.679234 4.528698 -1.090705 45 1 0 5.081652 -0.795597 2.323130 46 1 0 3.134215 -0.240199 -1.468376 47 1 0 7.219895 -0.113353 1.336974 48 1 0 5.293175 0.448382 -2.473477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076298 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722054 3.130552 4.811444 7 N 5.931091 4.755612 6.548630 2.772548 1.351436 8 N 7.156874 5.001775 6.401173 4.786121 2.189809 9 N 9.352730 12.862134 15.805078 9.564158 11.109734 10 C 3.861730 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090357 6.369597 2.392941 3.841109 12 C 3.672949 2.969876 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082252 6.380919 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659778 19 C 6.536643 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843442 6.110976 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140696 5.872957 23 C 7.497743 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641255 11.141071 5.200822 6.618304 25 C 7.073223 5.395745 6.623963 4.017295 2.090244 26 C 4.702502 8.717233 12.437765 6.551672 7.704191 27 C 4.977128 8.086895 11.095173 4.947734 6.751974 28 C 6.077594 9.996597 13.545152 7.479628 8.732941 29 C 6.294650 9.450003 12.317851 6.116720 7.902007 30 C 6.767109 10.331480 13.496071 7.297114 8.826219 31 C 8.191692 11.722941 14.757052 8.523707 10.066321 32 H 2.767192 2.330723 6.076316 3.305022 4.107748 33 H 3.271521 3.895850 7.443262 2.596875 2.072908 34 H 3.416535 2.313806 6.347285 3.356037 2.059651 35 H 4.384793 4.944507 6.934648 2.537647 5.198430 36 H 4.784303 3.889197 5.444196 3.110252 5.176051 37 H 3.821166 4.586121 7.065071 3.851674 5.940613 38 H 5.208543 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938149 2.570367 2.609880 5.841436 5.228934 41 H 8.360947 5.195107 2.599123 4.755732 5.454048 42 H 5.867136 3.474777 6.139183 4.881631 2.131632 43 H 2.446142 6.819226 11.113437 6.186275 6.699514 44 H 8.006403 6.396643 7.120230 4.610804 3.131535 45 H 4.433270 8.677860 12.667392 7.033595 7.911574 46 H 4.909593 7.482812 10.182125 4.047980 6.144060 47 H 6.775665 10.845163 14.532689 8.509006 9.614160 48 H 7.118506 9.937723 12.445383 6.287149 8.240397 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613483 10.716021 12.702549 0.000000 10 C 3.235608 2.974554 4.501470 10.398359 0.000000 11 C 2.497197 4.452131 5.944542 10.053745 1.562114 12 C 3.587513 2.428937 3.609078 10.452392 1.547258 13 C 4.676027 3.424878 4.416614 11.840971 1.535097 14 C 3.026139 5.383523 7.029944 10.099630 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525088 4.317708 4.702754 12.939259 2.577695 17 C 5.504638 3.703806 4.731896 12.236496 2.548745 18 C 1.377602 5.989166 7.753942 6.865817 4.444512 19 C 6.855588 5.240278 5.255446 14.236033 3.867907 20 C 6.839734 4.733348 5.278898 13.589667 3.844831 21 C 6.057671 2.198939 1.324455 12.294786 3.606647 22 C 2.315159 6.471167 7.940730 7.774674 4.816505 23 C 7.399734 5.388396 5.502331 14.508882 4.333005 24 C 2.454787 6.709729 8.604534 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750778 4.127450 26 C 3.746062 7.844659 9.621526 4.833155 6.830230 27 C 2.830685 6.575753 8.653554 4.833759 5.640911 28 C 4.880603 8.714382 10.557756 3.511179 7.934373 29 C 4.216334 7.586795 9.679916 3.511461 6.932338 30 C 5.073883 8.603477 10.589306 2.591979 7.984036 31 C 6.468448 9.739203 11.730298 1.163398 9.302871 32 H 3.329305 4.966740 6.102419 10.940414 2.143396 33 H 2.968107 2.734437 4.159937 9.479709 2.160925 34 H 4.072485 3.303534 3.919849 11.136447 2.194391 35 H 2.799427 5.293154 7.178372 9.319626 2.833892 36 H 4.064512 5.510426 6.986869 11.066702 2.768306 37 H 3.257292 6.387227 7.988553 10.135147 3.502384 38 H 3.792718 1.917766 4.052260 9.743629 1.934183 39 H 5.279523 3.546136 4.960095 11.537767 2.710504 40 H 7.586388 6.078178 5.814093 15.073744 4.730559 41 H 7.581721 5.306682 5.862231 14.000046 4.714273 42 H 6.411220 3.228129 2.153159 12.900931 4.016820 43 H 3.359273 7.332956 8.684356 7.746579 5.836440 44 H 7.099101 2.103221 2.150437 11.910566 4.961049 45 H 4.111164 8.216754 9.829313 5.633540 7.108586 46 H 2.449313 5.886290 8.046030 5.652444 4.880076 47 H 5.847183 9.637750 11.398929 3.494314 8.904785 48 H 4.844582 7.763465 9.920154 3.495027 7.270899 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815507 4.490971 17 C 3.574601 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407584 2.451916 4.835181 5.829491 20 C 4.749003 4.804777 2.442769 4.687729 6.175762 21 C 4.909944 2.534026 3.634221 6.128987 5.439053 22 C 3.914240 4.585998 6.197324 4.757756 2.438790 23 C 5.074066 5.089200 2.798016 5.178843 6.532324 24 C 4.942788 5.582767 7.054379 5.333769 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689278 8.338086 6.625614 4.732210 27 C 5.223747 5.875249 7.086128 5.359646 4.123701 28 C 7.366293 7.826456 9.445885 7.697784 5.979906 29 C 6.586621 7.140470 8.356296 6.634313 5.509399 30 C 7.548872 8.029298 9.459580 7.706727 6.310197 31 C 8.923280 9.353599 10.760047 9.011956 7.720581 32 H 1.094152 2.815112 2.634552 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167458 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718962 38 H 3.222907 2.410417 2.733131 3.787110 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633611 5.711392 3.427791 5.397046 7.033973 42 H 5.103171 2.873593 3.943459 6.408195 5.626056 43 H 4.947996 5.465562 7.199420 5.796727 3.498567 44 H 6.490817 4.461996 5.036975 7.289448 6.982579 45 H 6.362572 6.836539 8.595449 6.947059 4.864009 46 H 4.570772 5.310936 6.255414 4.579346 3.716538 47 H 8.305817 8.711434 10.422766 8.680779 6.876344 48 H 7.048976 7.594121 8.615203 6.951249 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781770 4.309119 6.827448 4.543669 4.997741 22 C 6.662611 7.301203 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809672 1.470285 9.275880 9.177872 25 C 4.912169 4.342337 7.250502 5.585155 5.076783 26 C 9.127192 9.158421 2.511253 10.494127 10.525073 27 C 8.140912 7.606740 2.482740 9.439740 8.975049 28 C 10.326635 10.156584 3.780623 11.685507 11.535635 29 C 9.462355 8.776059 3.762771 10.744378 10.134190 30 C 10.482942 9.991071 4.273865 11.805226 11.364142 31 C 11.829582 11.210145 5.702428 13.137343 12.573374 32 H 2.737797 3.858624 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551250 3.846318 4.098241 5.569473 4.994502 36 H 3.348454 3.009595 5.347763 4.130452 3.848967 37 H 4.528414 4.636722 4.297047 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714920 4.803142 7.102327 4.405334 5.371425 43 H 7.581390 8.341026 2.220567 8.923283 9.593641 44 H 5.798491 4.892562 7.953092 6.368144 5.533624 45 H 9.240636 9.541334 2.745902 10.611858 10.883756 46 H 7.391003 6.660415 2.670817 8.642627 8.014217 47 H 11.251043 11.180440 4.655795 12.619614 12.559108 48 H 9.810330 8.867565 4.630082 11.036500 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876738 0.000000 23 C 5.077956 8.854754 0.000000 24 C 7.822911 2.538639 9.811934 0.000000 25 C 2.090977 7.663038 5.632904 7.946344 0.000000 26 C 8.830616 3.025701 11.106252 1.403773 9.025255 27 C 8.031114 3.778099 9.783547 1.403212 7.805880 28 C 9.876349 4.409679 12.213741 2.425948 9.857829 29 C 9.165587 4.960028 11.018947 2.426825 8.749866 30 C 10.033497 5.219238 12.179918 2.803774 9.736787 31 C 11.262202 6.624174 13.451623 4.232355 10.816399 32 H 4.950277 4.211313 4.844223 5.688429 6.038187 33 H 3.198281 3.824954 6.132055 4.663233 3.871270 34 H 2.646829 4.614795 5.108140 6.064806 4.137725 35 H 6.410502 4.871161 5.727893 4.901403 6.527615 36 H 6.153629 5.781470 4.316406 6.398548 6.582247 37 H 7.009701 4.633992 5.933046 5.355804 7.593166 38 H 3.677173 5.671234 5.124640 5.634723 3.139007 39 H 4.687876 7.285994 3.372942 7.434722 4.277024 40 H 5.057941 8.515101 2.162728 9.989810 6.336210 41 H 5.779431 9.439991 2.145514 9.850581 5.539738 42 H 1.081145 6.945164 5.175641 8.212557 3.150593 43 H 7.615042 1.080595 9.826141 2.948869 8.471595 44 H 3.136721 8.480726 6.223409 8.507920 1.081489 45 H 8.950135 2.727992 11.343145 2.165824 9.370873 46 H 7.464085 4.044413 8.887673 2.147325 7.138233 47 H 10.706972 5.068362 13.198925 3.408810 10.747291 48 H 9.519491 5.902180 11.178849 3.409979 8.883764 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141230 8.078479 7.520792 8.394485 33 H 5.709245 5.018265 6.821863 6.252963 7.061940 34 H 7.066408 6.556470 8.293545 7.862309 8.651147 35 H 6.254628 4.670136 7.192389 5.859886 7.028216 36 H 7.706297 6.351237 8.763603 7.593658 8.719456 37 H 6.540822 5.517293 7.632646 6.772097 7.738329 38 H 6.935335 5.327438 7.797724 6.402698 7.570095 39 H 8.812969 7.053324 9.703388 8.130306 9.404403 40 H 11.149508 10.261404 12.389631 11.593488 12.598815 41 H 11.224029 9.516274 12.161630 10.597849 11.881636 42 H 9.152933 8.578560 10.278484 9.768755 10.564572 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584293 8.219597 10.304733 9.043044 10.060140 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381633 3.252018 0.000000 34 H 10.014243 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473906 4.854753 4.877653 1.774137 38 H 8.739856 4.034339 2.600869 3.460905 3.492481 39 H 10.554828 4.319097 4.530185 4.581185 3.546102 40 H 13.957617 4.494127 6.149623 4.650797 6.438541 41 H 13.028021 5.806058 6.602122 6.116136 5.556537 42 H 11.839113 4.914940 3.580436 2.546762 6.846247 43 H 6.635086 5.143173 4.667332 5.397662 5.926732 44 H 11.043165 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844876 5.869315 7.053038 6.735460 46 H 4.596604 5.573738 4.579922 6.083574 3.784435 47 H 2.676157 8.956406 7.686159 9.113818 8.221000 48 H 2.676175 8.048881 6.773250 8.408180 6.060864 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822004 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508471 5.357819 4.701340 43 H 6.815380 5.592315 6.667697 8.347308 9.354728 44 H 7.266264 8.338895 3.663047 4.661386 7.154447 45 H 8.031108 6.780938 7.434408 9.307910 11.178496 46 H 5.501862 4.871577 4.463164 6.051692 9.516070 47 H 9.757556 8.561746 8.811064 10.753982 13.285793 48 H 7.827116 7.163620 6.518328 8.116610 11.943075 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485518 7.610411 0.000000 44 H 5.807395 4.167790 9.291551 0.000000 45 H 11.655227 9.150263 2.249894 10.011680 0.000000 46 H 8.507538 8.072154 4.798738 7.528692 4.298429 47 H 13.207478 11.062023 4.700783 11.199778 2.451539 48 H 10.549795 10.209384 6.348171 9.062027 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361968108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3447 3143. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000003002 -0.000002045 2 9 0.000000314 -0.000002346 -0.000000731 3 9 -0.000000186 0.000001406 -0.000000213 4 8 -0.000000212 0.000001521 0.000000657 5 7 -0.000000102 -0.000000999 0.000003198 6 7 0.000000096 -0.000000159 -0.000001467 7 7 -0.000000210 0.000000264 0.000003656 8 7 -0.000000047 -0.000001418 0.000005225 9 7 -0.000000389 0.000002420 0.000000017 10 6 -0.000000060 0.000000006 0.000000033 11 6 0.000000079 -0.000000386 -0.000001787 12 6 0.000000110 -0.000001406 0.000001274 13 6 -0.000000020 0.000000434 0.000000040 14 6 -0.000000046 0.000001113 -0.000002820 15 6 0.000000188 -0.000001160 -0.000001661 16 6 0.000000203 -0.000000744 -0.000000454 17 6 -0.000000229 0.000001982 0.000000386 18 6 0.000000150 -0.000001151 -0.000001314 19 6 -0.000000004 -0.000000502 -0.000000530 20 6 -0.000000260 0.000002353 0.000000262 21 6 0.000000123 -0.000001784 0.000003774 22 6 0.000000391 -0.000002941 -0.000001853 23 6 -0.000000119 0.000001066 -0.000000084 24 6 0.000000055 -0.000000431 -0.000001210 25 6 -0.000000251 0.000000576 0.000005196 26 6 0.000000281 -0.000001351 -0.000001253 27 6 -0.000000077 0.000001243 -0.000000760 28 6 0.000000154 -0.000000557 -0.000001210 29 6 -0.000000108 0.000002006 -0.000000382 30 6 -0.000000191 0.000001033 -0.000000518 31 6 -0.000000111 0.000001850 -0.000000345 32 1 0.000000228 -0.000001366 -0.000002092 33 1 0.000000183 -0.000001503 0.000001428 34 1 0.000000266 -0.000002516 0.000000901 35 1 -0.000000153 0.000002077 -0.000002446 36 1 -0.000000082 0.000001564 -0.000002922 37 1 0.000000091 0.000000704 -0.000004105 38 1 -0.000000280 0.000001520 0.000001808 39 1 -0.000000396 0.000002949 0.000000640 40 1 0.000000217 -0.000001463 -0.000000808 41 1 -0.000000446 0.000003562 0.000000553 42 1 0.000000282 -0.000003028 0.000003389 43 1 0.000000529 -0.000003819 -0.000002061 44 1 -0.000000380 0.000001185 0.000006085 45 1 0.000000340 -0.000002677 -0.000001597 46 1 -0.000000259 0.000001939 -0.000000662 47 1 0.000000191 -0.000001335 -0.000001111 48 1 -0.000000397 0.000003270 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001649 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 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= 1.55D-11 DEPred=-3.44D-12 R=-4.49D+00 Trust test=-4.49D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.13544981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25936 0.74064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 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 0.000024 0.000004 NO Predicted change in Energy=-1.062207D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715054 2.562900 2 9 0 -3.569144 -1.141889 1.732316 3 9 0 -7.010472 -1.112021 -1.437618 4 8 0 -0.873478 0.289526 -1.258824 5 7 0 -2.130155 2.040753 0.730039 6 7 0 1.550131 -1.017928 0.230145 7 7 0 -1.822768 2.742863 -0.383036 8 7 0 -3.484060 3.761743 0.750035 9 7 0 8.660238 0.931262 -1.670421 10 6 0 -1.561191 -0.210097 -0.138946 11 6 0 -0.886812 -1.562556 0.256360 12 6 0 -1.437739 0.801622 1.025181 13 6 0 -3.038174 -0.457747 -0.476159 14 6 0 -0.805410 -2.514196 -0.940387 15 6 0 0.478306 -1.383662 0.866433 16 6 0 -3.968968 -0.907075 0.462168 17 6 0 -3.519362 -0.243082 -1.770074 18 6 0 2.652040 -0.968859 1.055479 19 6 0 -5.304214 -1.134351 0.171264 20 6 0 -4.851056 -0.457117 -2.113406 21 6 0 -3.121531 2.659966 1.389442 22 6 0 2.404127 -1.316509 2.361225 23 6 0 -5.722505 -0.899724 -1.130314 24 6 0 3.948664 -0.565586 0.491677 25 6 0 -2.664990 3.762546 -0.327553 26 6 0 5.114077 -0.524582 1.273156 27 6 0 4.033029 -0.209963 -0.863099 28 6 0 6.325896 -0.140895 0.723259 29 6 0 5.239905 0.175362 -1.424876 30 6 0 6.396333 0.212357 -0.632986 31 6 0 7.644078 0.608568 -1.204821 32 1 0 -1.527242 -2.012064 1.021187 33 1 0 -0.379684 1.026511 1.181827 34 1 0 -1.858864 0.401618 1.947331 35 1 0 -0.152154 -2.101173 -1.710374 36 1 0 -1.796917 -2.678399 -1.369977 37 1 0 -0.404158 -3.480208 -0.623030 38 1 0 -1.071870 1.244837 -1.315718 39 1 0 -2.815577 0.094677 -2.522318 40 1 0 -5.989142 -1.481710 0.935501 41 1 0 -5.210970 -0.286987 -3.121825 42 1 0 -3.534965 2.283548 2.314784 43 1 0 3.087242 -1.361449 3.197299 44 1 0 -2.679229 4.528691 -1.090730 45 1 0 5.081669 -0.795679 2.323111 46 1 0 3.134195 -0.240123 -1.468353 47 1 0 7.219909 -0.113422 1.336956 48 1 0 5.293152 0.448469 -2.473453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076306 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336558 8.722053 3.130550 4.811438 7 N 5.931100 4.755611 6.548629 2.772548 1.351436 8 N 7.156884 5.001771 6.401169 4.786120 2.189809 9 N 9.352730 12.862128 15.805073 9.564150 11.109715 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672956 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959654 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140700 5.872963 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641253 11.141070 5.200820 6.618298 25 C 7.073232 5.395742 6.623961 4.017294 2.090244 26 C 4.702503 8.717237 12.437768 6.551680 7.704208 27 C 4.977127 8.086884 11.095165 4.947716 6.751937 28 C 6.077594 9.996599 13.545153 7.479632 8.732951 29 C 6.294650 9.449991 12.317842 6.116702 7.901970 30 C 6.767109 10.331475 13.496067 7.297108 8.826204 31 C 8.191692 11.722935 14.757047 8.523700 10.066304 32 H 2.767191 2.330724 6.076315 3.305023 4.107749 33 H 3.271531 3.895850 7.443262 2.596874 2.072908 34 H 3.416541 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944508 6.934647 2.537646 5.198429 36 H 4.784300 3.889199 5.444196 3.110253 5.176052 37 H 3.821159 4.586123 7.065072 3.851674 5.940613 38 H 5.208550 4.606880 6.390354 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867144 3.474774 6.139182 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186279 6.699521 44 H 8.006412 6.396640 7.120226 4.610804 3.131536 45 H 4.433271 8.677872 12.667400 7.033612 7.911613 46 H 4.909591 7.482794 10.182112 4.047946 6.143997 47 H 6.775666 10.845170 14.532693 8.509015 9.614183 48 H 7.118505 9.937707 12.445370 6.287122 8.240341 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.716001 12.702527 0.000000 10 C 3.235605 2.974554 4.501468 10.398352 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587508 2.428937 3.609078 10.452378 1.547258 13 C 4.676024 3.424877 4.416611 11.840964 1.535096 14 C 3.026142 5.383523 7.029942 10.099634 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525086 4.317706 4.702750 12.939253 2.577695 17 C 5.504636 3.703805 4.731893 12.236489 2.548745 18 C 1.377602 5.989166 7.753942 6.865817 4.444512 19 C 6.855587 5.240277 5.255442 14.236028 3.867907 20 C 6.839732 4.733347 5.278896 13.589661 3.844831 21 C 6.057665 2.198939 1.324455 12.294765 3.606646 22 C 2.315159 6.471175 7.940738 7.774675 4.816507 23 C 7.399733 5.388395 5.502328 14.508877 4.333005 24 C 2.454786 6.709724 8.604529 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750755 4.127449 26 C 3.746061 7.844679 9.621548 4.833155 6.830237 27 C 2.830684 6.575713 8.653512 4.833759 5.640895 28 C 4.880602 8.714395 10.557771 3.511179 7.934376 29 C 4.216333 7.586754 9.679872 3.511461 6.932322 30 C 5.073882 8.603462 10.589290 2.591980 7.984030 31 C 6.468447 9.739185 11.730278 1.163398 9.302864 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734438 4.159938 9.479693 2.160925 34 H 4.072479 3.303534 3.919849 11.136433 2.194391 35 H 2.799430 5.293152 7.178369 9.319631 2.833892 36 H 4.064515 5.510427 6.986868 11.066707 2.768307 37 H 3.257296 6.387227 7.988551 10.135155 3.502384 38 H 3.792716 1.917766 4.052259 9.743617 1.934182 39 H 5.279521 3.546137 4.960094 11.537761 2.710504 40 H 7.586386 6.078176 5.814089 15.073739 4.730559 41 H 7.581719 5.306682 5.862229 14.000040 4.714273 42 H 6.411214 3.228129 2.153159 12.900911 4.016819 43 H 3.359273 7.332964 8.684365 7.746580 5.836443 44 H 7.099097 2.103221 2.150437 11.910543 4.961049 45 H 4.111163 8.216797 9.829362 5.633541 7.108601 46 H 2.449313 5.886221 8.045959 5.652444 4.880048 47 H 5.847182 9.637777 11.398961 3.494314 8.904793 48 H 4.844582 7.763402 9.920086 3.495027 7.270877 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582761 7.054377 5.333771 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689290 8.338091 6.625607 4.732210 27 C 5.223746 5.875219 7.086115 5.359660 4.123700 28 C 7.366292 7.826462 9.445888 7.697779 5.979906 29 C 6.586620 7.140441 8.356283 6.634326 5.509398 30 C 7.548871 8.029286 9.459575 7.706730 6.310197 31 C 8.923279 9.353586 10.760041 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626055 43 H 4.947996 5.465567 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036973 7.289448 6.982580 45 H 6.362572 6.836568 8.595461 6.947044 4.864009 46 H 4.570772 5.310887 6.255393 4.579371 3.716537 47 H 8.305817 8.711450 10.422773 8.680769 6.876344 48 H 7.048975 7.594080 8.615184 6.951268 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309119 6.827447 4.543667 4.997740 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809670 1.470285 9.275878 9.177870 25 C 4.912166 4.342336 7.250502 5.585152 5.076781 26 C 9.127197 9.158426 2.511253 10.494131 10.525077 27 C 8.140901 7.606728 2.482740 9.439731 8.975039 28 C 10.326637 10.156587 3.780623 11.685509 11.535637 29 C 9.462344 8.776047 3.762771 10.744368 10.134180 30 C 10.482937 9.991067 4.273865 11.805222 11.364137 31 C 11.829576 11.210139 5.702428 13.137338 12.573368 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122134 4.798110 4.169419 5.116661 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220805 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803141 7.102325 4.405332 5.371424 43 H 7.581392 8.341028 2.220567 8.923284 9.593642 44 H 5.798488 4.892561 7.953093 6.368141 5.533622 45 H 9.240647 9.541344 2.745902 10.611867 10.883764 46 H 7.390985 6.660395 2.670816 8.642611 8.014201 47 H 11.251049 11.180446 4.655795 12.619619 12.559113 48 H 9.810313 8.867547 4.630082 11.036486 10.190912 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822904 2.538639 9.811932 0.000000 25 C 2.090977 7.663046 5.632902 7.946338 0.000000 26 C 8.830635 3.025702 11.106255 1.403773 9.025277 27 C 8.031075 3.778099 9.783538 1.403212 7.805838 28 C 9.876361 4.409679 12.213743 2.425948 9.857844 29 C 9.165547 4.960027 11.018938 2.426825 8.749821 30 C 10.033481 5.219238 12.179914 2.803774 9.736771 31 C 11.262183 6.624175 13.451618 4.232355 10.816379 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132055 4.663226 3.871271 34 H 2.646829 4.614798 5.108141 6.064800 4.137726 35 H 6.410500 4.871159 5.727893 4.901405 6.527614 36 H 6.153628 5.781468 4.316407 6.398549 6.582247 37 H 7.009701 4.633987 5.933047 5.355806 7.593166 38 H 3.677172 5.671240 5.124638 5.634721 3.139006 39 H 4.687876 7.285996 3.372942 7.434721 4.277024 40 H 5.057938 8.515101 2.162728 9.989808 6.336207 41 H 5.779431 9.439992 2.145514 9.850580 5.539737 42 H 1.081145 6.945169 5.175640 8.212550 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471604 44 H 3.136721 8.480734 6.223406 8.507916 1.081489 45 H 8.950179 2.727993 11.343153 2.165823 9.370921 46 H 7.464021 4.044412 8.887658 2.147325 7.138160 47 H 10.706998 5.068363 13.198930 3.408810 10.747323 48 H 9.519431 5.902180 11.178834 3.409979 8.883694 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709259 5.018229 6.821871 6.252930 7.061926 34 H 7.066418 6.556443 8.293550 7.862282 8.651135 35 H 6.254621 4.670151 7.192385 5.859899 7.028220 36 H 7.706291 6.351249 8.763598 7.593669 8.719459 37 H 6.540808 5.517315 7.632636 6.772119 7.738335 38 H 6.935349 5.327411 7.797732 6.402671 7.570086 39 H 8.812974 7.053313 9.703390 8.130293 9.404399 40 H 11.149510 10.261395 12.389632 11.593479 12.598810 41 H 11.224033 9.516265 12.161632 10.597839 11.881631 42 H 9.152951 8.578523 10.278494 9.768717 10.564557 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584317 8.219554 10.304749 9.042997 10.060124 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381618 3.252019 0.000000 34 H 10.014230 2.606449 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046031 2.473907 4.854753 4.877653 1.774137 38 H 8.739845 4.034339 2.600869 3.460905 3.492480 39 H 10.554822 4.319096 4.530185 4.581186 3.546101 40 H 13.957612 4.494126 6.149623 4.650798 6.438542 41 H 13.028016 5.806056 6.602122 6.116137 5.556535 42 H 11.839095 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667339 5.397665 5.926731 44 H 11.043144 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869351 7.053065 6.735445 46 H 4.596605 5.573739 4.579864 6.083532 3.784465 47 H 2.676157 8.956405 7.686177 9.113832 8.220991 48 H 2.676175 8.048882 6.773202 8.408142 6.060885 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357819 4.701337 43 H 6.815378 5.592310 6.667703 8.347310 9.354728 44 H 7.266264 8.338894 3.663047 4.661385 7.154443 45 H 8.031094 6.780910 7.434435 9.307921 11.178504 46 H 5.501884 4.871618 4.463114 6.051670 9.516056 47 H 9.757547 8.561728 8.811081 10.753988 13.285797 48 H 7.827135 7.163652 6.518287 8.116590 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610417 0.000000 44 H 5.807393 4.167791 9.291562 0.000000 45 H 11.655235 9.150305 2.249897 10.011730 0.000000 46 H 8.507523 8.072095 4.798737 7.528617 4.298429 47 H 13.207483 11.062048 4.700785 11.199812 2.451540 48 H 10.549780 10.209328 6.348170 9.061952 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365370803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 5.06D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003176 -0.000002114 2 9 0.000000317 -0.000002332 -0.000000757 3 9 -0.000000135 0.000001408 -0.000000196 4 8 -0.000000190 0.000001452 0.000000589 5 7 -0.000000044 -0.000001122 0.000003061 6 7 0.000000145 -0.000000230 -0.000001435 7 7 -0.000000063 0.000000420 0.000003638 8 7 0.000000039 -0.000001224 0.000005306 9 7 -0.000000298 0.000002440 -0.000000038 10 6 0.000000010 0.000000097 0.000000052 11 6 0.000000106 -0.000000401 -0.000001685 12 6 0.000000133 -0.000001400 0.000001308 13 6 -0.000000043 0.000000420 0.000000032 14 6 -0.000000016 0.000001087 -0.000002870 15 6 0.000000152 -0.000001045 -0.000001603 16 6 0.000000063 -0.000000803 -0.000000378 17 6 -0.000000290 0.000001988 0.000000292 18 6 0.000000163 -0.000001233 -0.000001442 19 6 0.000000110 -0.000000491 -0.000000472 20 6 -0.000000291 0.000002342 0.000000291 21 6 -0.000000044 -0.000001711 0.000003811 22 6 0.000000406 -0.000002782 -0.000001828 23 6 -0.000000158 0.000001090 -0.000000160 24 6 0.000000117 -0.000000431 -0.000001183 25 6 -0.000000375 0.000000282 0.000005208 26 6 0.000000242 -0.000001341 -0.000001261 27 6 -0.000000126 0.000001229 -0.000000757 28 6 0.000000115 -0.000000613 -0.000000972 29 6 -0.000000228 0.000001980 -0.000000469 30 6 -0.000000129 0.000001059 -0.000000597 31 6 -0.000000190 0.000001841 -0.000000282 32 1 0.000000236 -0.000001348 -0.000002123 33 1 0.000000152 -0.000001491 0.000001438 34 1 0.000000260 -0.000002514 0.000000893 35 1 -0.000000155 0.000002077 -0.000002445 36 1 -0.000000076 0.000001580 -0.000002907 37 1 0.000000070 0.000000726 -0.000004099 38 1 -0.000000270 0.000001558 0.000001822 39 1 -0.000000372 0.000002949 0.000000660 40 1 0.000000207 -0.000001467 -0.000000817 41 1 -0.000000456 0.000003566 0.000000545 42 1 0.000000260 -0.000003050 0.000003417 43 1 0.000000532 -0.000003799 -0.000002048 44 1 -0.000000364 0.000001163 0.000006096 45 1 0.000000369 -0.000002636 -0.000001640 46 1 -0.000000210 0.000001931 -0.000000654 47 1 0.000000211 -0.000001317 -0.000001107 48 1 -0.000000390 0.000003268 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006096 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000021 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= -2.41D-11 DEPred=-1.06D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.54858003D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68720 0.31280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 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-3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.247134D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562902 2 9 0 -3.569145 -1.141898 1.732311 3 9 0 -7.010468 -1.112027 -1.437627 4 8 0 -0.873478 0.289535 -1.258819 5 7 0 -2.130164 2.040753 0.730048 6 7 0 1.550133 -1.017926 0.230144 7 7 0 -1.822774 2.742868 -0.383023 8 7 0 -3.484073 3.761739 0.750045 9 7 0 8.660246 0.931237 -1.670429 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256359 12 6 0 -1.437745 0.801623 1.025187 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805406 -2.514189 -0.940389 15 6 0 0.478308 -1.383655 0.866433 16 6 0 -3.968969 -0.907080 0.462164 17 6 0 -3.519361 -0.243077 -1.770074 18 6 0 2.652041 -0.968853 1.055479 19 6 0 -5.304213 -1.134359 0.171257 20 6 0 -4.851054 -0.457114 -2.113409 21 6 0 -3.121544 2.659961 1.389449 22 6 0 2.404127 -1.316496 2.361226 23 6 0 -5.722502 -0.899727 -1.130320 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.664999 3.762549 -0.327540 26 6 0 5.114077 -0.524568 1.273158 27 6 0 4.033035 -0.209980 -0.863105 28 6 0 6.325897 -0.140888 0.723259 29 6 0 5.239912 0.175338 -1.424884 30 6 0 6.396339 0.212346 -0.632991 31 6 0 7.644085 0.608549 -1.204827 32 1 0 -1.527239 -2.012062 1.021186 33 1 0 -0.379691 1.026514 1.181835 34 1 0 -1.858871 0.401615 1.947334 35 1 0 -0.152151 -2.101163 -1.710376 36 1 0 -1.796913 -2.678393 -1.369979 37 1 0 -0.404152 -3.480201 -0.623034 38 1 0 -1.071872 1.244846 -1.315710 39 1 0 -2.815575 0.094688 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210967 -0.286981 -3.121828 42 1 0 -3.534980 2.283538 2.314788 43 1 0 3.087242 -1.361432 3.197300 44 1 0 -2.679237 4.528696 -1.090714 45 1 0 5.081665 -0.795650 2.323116 46 1 0 3.134203 -0.240150 -1.468362 47 1 0 7.219908 -0.113405 1.336958 48 1 0 5.293163 0.448431 -2.473465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076298 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811445 7 N 5.931091 4.755613 6.548631 2.772548 1.351436 8 N 7.156875 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862136 15.805075 9.564156 11.109737 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672949 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959647 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872960 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618308 25 C 7.073223 5.395745 6.623963 4.017295 2.090244 26 C 4.702502 8.717240 12.437767 6.551678 7.704211 27 C 4.977127 8.086891 11.095167 4.947725 6.751960 28 C 6.077594 9.996603 13.545153 7.479632 8.732959 29 C 6.294650 9.449999 12.317845 6.116711 7.901995 30 C 6.767109 10.331481 13.496069 7.297112 8.826222 31 C 8.191692 11.722942 14.757049 8.523706 10.066324 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271521 3.895851 7.443262 2.596874 2.072908 34 H 3.416535 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944505 6.934644 2.537647 5.198430 36 H 4.784303 3.889194 5.444193 3.110255 5.176052 37 H 3.821166 4.586119 7.065070 3.851675 5.940613 38 H 5.208542 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867138 3.474774 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699516 44 H 8.006403 6.396643 7.120230 4.610804 3.131536 45 H 4.433270 8.677872 12.667398 7.033606 7.911607 46 H 4.909592 7.482803 10.182115 4.047960 6.144028 47 H 6.775665 10.845173 14.532693 8.509014 9.614186 48 H 7.118505 9.937716 12.445374 6.287135 8.240374 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613482 10.716022 12.702555 0.000000 10 C 3.235608 2.974555 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587515 2.428937 3.609078 10.452395 1.547258 13 C 4.676026 3.424879 4.416611 11.840970 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702751 12.939259 2.577695 17 C 5.504637 3.703807 4.731891 12.236493 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855588 5.240280 5.255442 14.236032 3.867907 20 C 6.839732 4.733349 5.278894 13.589664 3.844831 21 C 6.057673 2.198939 1.324455 12.294792 3.606645 22 C 2.315159 6.471169 7.940735 7.774675 4.816506 23 C 7.399734 5.388398 5.502327 14.508880 4.333005 24 C 2.454786 6.709731 8.604540 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750781 4.127450 26 C 3.746062 7.844679 9.621552 4.833155 6.830237 27 C 2.830684 6.575736 8.653538 4.833759 5.640903 28 C 4.880603 8.714399 10.557780 3.511179 7.934378 29 C 4.216333 7.586780 9.679902 3.511461 6.932331 30 C 5.073882 8.603479 10.589311 2.591980 7.984036 31 C 6.468447 9.739204 11.730304 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968109 2.734437 4.159938 9.479712 2.160925 34 H 4.072486 3.303534 3.919849 11.136450 2.194391 35 H 2.799427 5.293155 7.178370 9.319624 2.833892 36 H 4.064512 5.510429 6.986867 11.066700 2.768307 37 H 3.257291 6.387228 7.988551 10.135144 3.502384 38 H 3.792718 1.917766 4.052259 9.743628 1.934182 39 H 5.279522 3.546137 4.960090 11.537764 2.710504 40 H 7.586388 6.078180 5.814091 15.073743 4.730559 41 H 7.581719 5.306683 5.862226 14.000041 4.714273 42 H 6.411222 3.228129 2.153158 12.900938 4.016818 43 H 3.359273 7.332957 8.684360 7.746579 5.836441 44 H 7.099102 2.103221 2.150437 11.910569 4.961050 45 H 4.111163 8.216787 9.829355 5.633541 7.108598 46 H 2.449313 5.886253 8.045994 5.652444 4.880061 47 H 5.847183 9.637777 11.398966 3.494314 8.904794 48 H 4.844582 7.763437 9.920126 3.495027 7.270889 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586001 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689293 8.338091 6.625606 4.732210 27 C 5.223747 5.875238 7.086121 5.359652 4.123700 28 C 7.366293 7.826469 9.445889 7.697777 5.979906 29 C 6.586620 7.140461 8.356290 6.634317 5.509398 30 C 7.548871 8.029300 9.459579 7.706725 6.310197 31 C 8.923279 9.353602 10.760046 9.011954 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982580 45 H 6.362572 6.836564 8.595458 6.947046 4.864009 46 H 4.570772 5.310911 6.255401 4.579359 3.716538 47 H 8.305817 8.711454 10.422773 8.680768 6.876344 48 H 7.048975 7.594104 8.615193 6.951257 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827453 4.543666 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809671 1.470285 9.275881 9.177871 25 C 4.912169 4.342336 7.250505 5.585155 5.076782 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140906 7.606732 2.482740 9.439735 8.975042 28 C 10.326639 10.156587 3.780623 11.685511 11.535637 29 C 9.462350 8.776052 3.762771 10.744373 10.134183 30 C 10.482942 9.991069 4.273865 11.805225 11.364139 31 C 11.829582 11.210142 5.702428 13.137342 12.573371 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636723 4.297045 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102333 4.405329 5.371419 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798491 4.892562 7.953095 6.368144 5.533624 45 H 9.240646 9.541341 2.745902 10.611866 10.883762 46 H 7.390993 6.660402 2.670816 8.642617 8.014205 47 H 11.251051 11.180445 4.655795 12.619621 12.559112 48 H 9.810321 8.867554 4.630082 11.036492 10.190917 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822916 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632903 7.946348 0.000000 26 C 8.830640 3.025702 11.106255 1.403773 9.025278 27 C 8.031100 3.778099 9.783541 1.403212 7.805863 28 C 9.876371 4.409679 12.213743 2.425948 9.857851 29 C 9.165575 4.960028 11.018941 2.426825 8.749850 30 C 10.033502 5.219238 12.179916 2.803774 9.736791 31 C 11.262207 6.624175 13.451621 4.232355 10.816403 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824957 6.132055 4.663237 3.871271 34 H 2.646829 4.614798 5.108140 6.064809 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153626 5.781470 4.316404 6.398547 6.582248 37 H 7.009700 4.633990 5.933046 5.355800 7.593166 38 H 3.677171 5.671235 5.124639 5.634724 3.139006 39 H 4.687873 7.285994 3.372942 7.434721 4.277023 40 H 5.057938 8.515103 2.162728 9.989811 6.336210 41 H 5.779427 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175635 8.212564 3.150593 43 H 7.615047 1.080595 9.826142 2.948869 8.471597 44 H 3.136721 8.480728 6.223409 8.507924 1.081489 45 H 8.950174 2.727993 11.343152 2.165823 9.370911 46 H 7.464053 4.044413 8.887663 2.147325 7.138195 47 H 10.707004 5.068363 13.198930 3.408810 10.747324 48 H 9.519467 5.902180 11.178839 3.409979 8.883733 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709263 5.018252 6.821879 6.252953 7.061943 34 H 7.066423 6.556461 8.293558 7.862301 8.651149 35 H 6.254621 4.670142 7.192383 5.859890 7.028215 36 H 7.706290 6.351242 8.763596 7.593662 8.719454 37 H 6.540808 5.517301 7.632633 6.772104 7.738325 38 H 6.935347 5.327425 7.797733 6.402686 7.570095 39 H 8.812972 7.053316 9.703390 8.130298 9.404400 40 H 11.149512 10.261399 12.389635 11.593484 12.598814 41 H 11.224031 9.516267 12.161631 10.597841 11.881632 42 H 9.152958 8.578548 10.278506 9.768745 10.564578 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584316 8.219578 10.304754 9.043027 10.060143 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381636 3.252018 0.000000 34 H 10.014245 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046020 2.473907 4.854753 4.877652 1.774137 38 H 8.739856 4.034339 2.600869 3.460905 3.492482 39 H 10.554824 4.319098 4.530184 4.581185 3.546101 40 H 13.957617 4.494127 6.149624 4.650798 6.438538 41 H 13.028017 5.806059 6.602122 6.116136 5.556534 42 H 11.839120 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667334 5.397664 5.926732 44 H 11.043168 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844874 5.869345 7.053063 6.735448 46 H 4.596604 5.573739 4.579894 6.083554 3.784451 47 H 2.676157 8.956405 7.686181 9.113837 8.220990 48 H 2.676175 8.048881 6.773232 8.408165 6.060873 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357815 4.701335 43 H 6.815379 5.592313 6.667697 8.347307 9.354731 44 H 7.266266 8.338895 3.663047 4.661385 7.154447 45 H 8.031096 6.780915 7.434427 9.307917 11.178504 46 H 5.501874 4.871599 4.463136 6.051677 9.516062 47 H 9.757547 8.561728 8.811079 10.753986 13.285799 48 H 7.827124 7.163634 6.518308 8.116597 11.943068 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610417 0.000000 44 H 5.807394 4.167790 9.291553 0.000000 45 H 11.655232 9.150302 2.249896 10.011718 0.000000 46 H 8.507526 8.072126 4.798737 7.528652 4.298429 47 H 13.207481 11.062056 4.700784 11.199811 2.451540 48 H 10.549784 10.209362 6.348170 9.061994 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362335602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2419 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000417 -0.000003140 -0.000002139 2 9 0.000000328 -0.000002323 -0.000000732 3 9 -0.000000114 0.000001418 -0.000000195 4 8 -0.000000195 0.000001452 0.000000582 5 7 0.000000019 -0.000001100 0.000003035 6 7 0.000000003 -0.000000240 -0.000001297 7 7 -0.000000142 0.000000500 0.000003515 8 7 0.000000014 -0.000001242 0.000005285 9 7 -0.000000232 0.000002473 -0.000000063 10 6 0.000000067 0.000000042 0.000000108 11 6 0.000000163 -0.000000378 -0.000001656 12 6 0.000000182 -0.000001503 0.000001333 13 6 0.000000020 0.000000437 0.000000073 14 6 -0.000000008 0.000001117 -0.000002842 15 6 0.000000204 -0.000001070 -0.000001695 16 6 -0.000000004 -0.000000820 -0.000000362 17 6 -0.000000318 0.000001993 0.000000223 18 6 0.000000287 -0.000001166 -0.000001546 19 6 0.000000058 -0.000000471 -0.000000565 20 6 -0.000000339 0.000002326 0.000000301 21 6 -0.000000123 -0.000001647 0.000003893 22 6 0.000000418 -0.000002828 -0.000001882 23 6 -0.000000119 0.000001082 -0.000000082 24 6 0.000000139 -0.000000439 -0.000001163 25 6 -0.000000252 0.000000204 0.000005226 26 6 0.000000157 -0.000001355 -0.000001340 27 6 -0.000000128 0.000001225 -0.000000699 28 6 0.000000090 -0.000000618 -0.000001027 29 6 -0.000000209 0.000001989 -0.000000437 30 6 0.000000005 0.000001105 -0.000000622 31 6 -0.000000405 0.000001763 -0.000000193 32 1 0.000000236 -0.000001354 -0.000002133 33 1 0.000000115 -0.000001475 0.000001428 34 1 0.000000251 -0.000002502 0.000000901 35 1 -0.000000165 0.000002064 -0.000002444 36 1 -0.000000090 0.000001570 -0.000002919 37 1 0.000000069 0.000000730 -0.000004114 38 1 -0.000000271 0.000001578 0.000001812 39 1 -0.000000363 0.000002942 0.000000642 40 1 0.000000231 -0.000001454 -0.000000816 41 1 -0.000000441 0.000003565 0.000000543 42 1 0.000000257 -0.000003066 0.000003460 43 1 0.000000566 -0.000003816 -0.000001989 44 1 -0.000000376 0.000001171 0.000006087 45 1 0.000000399 -0.000002651 -0.000001631 46 1 -0.000000201 0.000001951 -0.000000643 47 1 0.000000203 -0.000001337 -0.000001102 48 1 -0.000000403 0.000003295 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000037 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 2.23D-11 DEPred=-2.25D-12 R=-9.92D+00 Trust test=-9.92D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.23353906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25176 0.74824 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 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1.98166 0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 -0.00000 0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 -0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 0.00000 -0.00000 1.99992 A46 2.07765 0.00000 -0.00000 0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 0.00000 2.20561 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 0.00000 2.12407 A51 2.06648 0.00000 -0.00000 0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 -0.00000 0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 0.00000 -0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 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0.00000 0.00592 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 -0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00000 -0.00000 0.00000 1.24704 D32 -2.98836 0.00000 0.00000 -0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 -0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00000 -0.00000 0.00000 -0.82308 D35 1.22470 0.00000 0.00000 -0.00000 0.00000 1.22470 D36 1.17225 0.00000 0.00000 -0.00000 0.00000 1.17225 D37 -2.93995 0.00000 0.00000 -0.00000 0.00000 -2.93994 D38 -0.89216 0.00000 0.00000 -0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.627058D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715047 2.562901 2 9 0 -3.569144 -1.141893 1.732314 3 9 0 -7.010470 -1.112024 -1.437621 4 8 0 -0.873478 0.289529 -1.258822 5 7 0 -2.130159 2.040753 0.730042 6 7 0 1.550132 -1.017927 0.230144 7 7 0 -1.822770 2.742865 -0.383031 8 7 0 -3.484065 3.761741 0.750038 9 7 0 8.660241 0.931251 -1.670425 10 6 0 -1.561191 -0.210095 -0.138945 11 6 0 -0.886811 -1.562554 0.256360 12 6 0 -1.437741 0.801623 1.025183 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805408 -2.514193 -0.940388 15 6 0 0.478307 -1.383659 0.866433 16 6 0 -3.968969 -0.907077 0.462167 17 6 0 -3.519362 -0.243081 -1.770074 18 6 0 2.652040 -0.968857 1.055479 19 6 0 -5.304214 -1.134354 0.171261 20 6 0 -4.851056 -0.457116 -2.113407 21 6 0 -3.121536 2.659964 1.389444 22 6 0 2.404127 -1.316503 2.361226 23 6 0 -5.722504 -0.899725 -1.130316 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664993 3.762548 -0.327548 26 6 0 5.114077 -0.524578 1.273156 27 6 0 4.033031 -0.209968 -0.863101 28 6 0 6.325897 -0.140894 0.723259 29 6 0 5.239907 0.175354 -1.424878 30 6 0 6.396335 0.212353 -0.632988 31 6 0 7.644081 0.608560 -1.204823 32 1 0 -1.527241 -2.012063 1.021186 33 1 0 -0.379687 1.026512 1.181830 34 1 0 -1.858867 0.401617 1.947332 35 1 0 -0.152153 -2.101170 -1.710374 36 1 0 -1.796915 -2.678397 -1.369978 37 1 0 -0.404156 -3.480206 -0.623031 38 1 0 -1.071871 1.244841 -1.315715 39 1 0 -2.815576 0.094681 -2.522317 40 1 0 -5.989142 -1.481715 0.935497 41 1 0 -5.210969 -0.286985 -3.121826 42 1 0 -3.534971 2.283544 2.314785 43 1 0 3.087242 -1.361440 3.197300 44 1 0 -2.679231 4.528693 -1.090724 45 1 0 5.081668 -0.795670 2.323112 46 1 0 3.134197 -0.240130 -1.468355 47 1 0 7.219909 -0.113418 1.336956 48 1 0 5.293155 0.448457 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076302 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130551 4.811441 7 N 5.931096 4.755612 6.548631 2.772548 1.351436 8 N 7.156880 5.001773 6.401170 4.786120 2.189809 9 N 9.352730 12.862131 15.805074 9.564153 11.109724 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659778 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154195 5.140698 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141070 5.200820 6.618302 25 C 7.073228 5.395744 6.623962 4.017294 2.090244 26 C 4.702502 8.717238 12.437768 6.551679 7.704210 27 C 4.977127 8.086887 11.095166 4.947719 6.751945 28 C 6.077594 9.996601 13.545153 7.479633 8.732955 29 C 6.294650 9.449994 12.317843 6.116706 7.901979 30 C 6.767109 10.331477 13.496068 7.297110 8.826211 31 C 8.191692 11.722938 14.757048 8.523702 10.066312 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271526 3.895850 7.443262 2.596875 2.072908 34 H 3.416539 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944507 6.934647 2.537647 5.198429 36 H 4.784301 3.889197 5.444195 3.110254 5.176052 37 H 3.821162 4.586121 7.065071 3.851675 5.940613 38 H 5.208546 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494315 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195107 2.599123 4.755732 5.454049 42 H 5.867142 3.474774 6.139179 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186277 6.699518 44 H 8.006408 6.396642 7.120229 4.610804 3.131536 45 H 4.433271 8.677872 12.667399 7.033610 7.911612 46 H 4.909591 7.482797 10.182113 4.047951 6.144007 47 H 6.775666 10.845171 14.532694 8.509015 9.614186 48 H 7.118505 9.937710 12.445371 6.287127 8.240352 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716009 12.702538 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587511 2.428937 3.609079 10.452385 1.547258 13 C 4.676025 3.424878 4.416611 11.840966 1.535097 14 C 3.026140 5.383524 7.029942 10.099632 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702751 12.939255 2.577695 17 C 5.504637 3.703807 4.731893 12.236491 2.548745 18 C 1.377602 5.989167 7.753943 6.865817 4.444512 19 C 6.855587 5.240279 5.255443 14.236029 3.867907 20 C 6.839732 4.733349 5.278895 13.589662 3.844831 21 C 6.057668 2.198940 1.324455 12.294776 3.606646 22 C 2.315159 6.471172 7.940736 7.774675 4.816507 23 C 7.399733 5.388397 5.502328 14.508878 4.333005 24 C 2.454786 6.709726 8.604533 5.395753 5.557209 25 C 6.397753 1.323696 1.353540 11.750765 4.127450 26 C 3.746061 7.844679 9.621551 4.833155 6.830237 27 C 2.830684 6.575721 8.653521 4.833759 5.640898 28 C 4.880602 8.714397 10.557776 3.511179 7.934377 29 C 4.216333 7.586763 9.679883 3.511461 6.932325 30 C 5.073882 8.603468 10.589298 2.591980 7.984032 31 C 6.468447 9.739192 11.730288 1.163398 9.302867 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968103 2.734437 4.159938 9.479701 2.160925 34 H 4.072482 3.303534 3.919849 11.136440 2.194391 35 H 2.799429 5.293154 7.178370 9.319627 2.833892 36 H 4.064514 5.510428 6.986868 11.066704 2.768306 37 H 3.257294 6.387228 7.988551 10.135150 3.502384 38 H 3.792717 1.917766 4.052259 9.743621 1.934182 39 H 5.279522 3.546137 4.960092 11.537762 2.710504 40 H 7.586387 6.078178 5.814090 15.073741 4.730559 41 H 7.581719 5.306683 5.862227 14.000040 4.714273 42 H 6.411217 3.228129 2.153158 12.900922 4.016818 43 H 3.359273 7.332960 8.684362 7.746579 5.836442 44 H 7.099099 2.103221 2.150437 11.910553 4.961050 45 H 4.111163 8.216794 9.829361 5.633541 7.108600 46 H 2.449313 5.886231 8.045971 5.652444 4.880052 47 H 5.847182 9.637777 11.398965 3.494314 8.904794 48 H 4.844582 7.763413 9.920099 3.495027 7.270881 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582765 7.054378 5.333769 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689292 8.338091 6.625606 4.732210 27 C 5.223746 5.875226 7.086117 5.359657 4.123700 28 C 7.366292 7.826466 9.445889 7.697778 5.979906 29 C 6.586620 7.140448 8.356285 6.634322 5.509398 30 C 7.548871 8.029292 9.459576 7.706728 6.310197 31 C 8.923279 9.353592 10.760043 9.011958 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836568 8.595460 6.947044 4.864009 46 H 4.570772 5.310895 6.255395 4.579367 3.716537 47 H 8.305817 8.711453 10.422773 8.680768 6.876344 48 H 7.048975 7.594088 8.615187 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543666 4.997739 22 C 6.662612 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275879 9.177871 25 C 4.912168 4.342336 7.250503 5.585154 5.076782 26 C 9.127197 9.158426 2.511253 10.494131 10.525076 27 C 8.140903 7.606730 2.482740 9.439732 8.975040 28 C 10.326638 10.156587 3.780623 11.685510 11.535637 29 C 9.462346 8.776049 3.762771 10.744370 10.134181 30 C 10.482939 9.991068 4.273865 11.805223 11.364138 31 C 11.829578 11.210140 5.702428 13.137340 12.573369 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798112 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348454 3.009595 5.347763 4.130452 3.848968 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803139 7.102328 4.405331 5.371422 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892562 7.953093 6.368143 5.533624 45 H 9.240647 9.541344 2.745902 10.611867 10.883764 46 H 7.390988 6.660397 2.670816 8.642613 8.014202 47 H 11.251050 11.180446 4.655795 12.619620 12.559113 48 H 9.810316 8.867549 4.630082 11.036488 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822909 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632903 7.946342 0.000000 26 C 8.830638 3.025702 11.106255 1.403773 9.025278 27 C 8.031084 3.778099 9.783539 1.403212 7.805846 28 C 9.876366 4.409679 12.213743 2.425948 9.857847 29 C 9.165557 4.960027 11.018939 2.426825 8.749831 30 C 10.033490 5.219238 12.179915 2.803774 9.736778 31 C 11.262193 6.624175 13.451619 4.232355 10.816388 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824959 6.132055 4.663230 3.871271 34 H 2.646829 4.614798 5.108140 6.064804 4.137726 35 H 6.410500 4.871160 5.727892 4.901403 6.527615 36 H 6.153627 5.781469 4.316406 6.398548 6.582248 37 H 7.009700 4.633988 5.933047 5.355804 7.593166 38 H 3.677172 5.671237 5.124639 5.634722 3.139006 39 H 4.687874 7.285995 3.372942 7.434721 4.277023 40 H 5.057938 8.515102 2.162728 9.989809 6.336209 41 H 5.779429 9.439992 2.145514 9.850580 5.539738 42 H 1.081145 6.945169 5.175637 8.212556 3.150593 43 H 7.615048 1.080595 9.826142 2.948869 8.471600 44 H 3.136721 8.480731 6.223408 8.507918 1.081489 45 H 8.950179 2.727993 11.343153 2.165823 9.370918 46 H 7.464032 4.044412 8.887660 2.147325 7.138171 47 H 10.707002 5.068363 13.198930 3.408810 10.747324 48 H 9.519444 5.902180 11.178836 3.409979 8.883707 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709261 5.018237 6.821875 6.252938 7.061933 34 H 7.066421 6.556450 8.293554 7.862289 8.651141 35 H 6.254621 4.670148 7.192383 5.859896 7.028218 36 H 7.706290 6.351247 8.763597 7.593667 8.719457 37 H 6.540807 5.517311 7.632634 6.772114 7.738331 38 H 6.935348 5.327415 7.797733 6.402676 7.570089 39 H 8.812974 7.053314 9.703390 8.130295 9.404399 40 H 11.149511 10.261396 12.389634 11.593481 12.598812 41 H 11.224033 9.516266 12.161632 10.597840 11.881632 42 H 9.152955 8.578532 10.278500 9.768728 10.564566 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584317 8.219561 10.304751 9.043007 10.060130 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381625 3.252018 0.000000 34 H 10.014236 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046027 2.473906 4.854753 4.877653 1.774137 38 H 8.739849 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581186 3.546101 40 H 13.957614 4.494126 6.149624 4.650798 6.438540 41 H 13.028016 5.806057 6.602122 6.116136 5.556535 42 H 11.839105 4.914938 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667336 5.397664 5.926731 44 H 11.043153 6.969128 4.766307 5.189946 7.122161 45 H 4.580846 6.844874 5.869350 7.053065 6.735445 46 H 4.596605 5.573739 4.579874 6.083539 3.784460 47 H 2.676157 8.956405 7.686180 9.113835 8.220990 48 H 2.676175 8.048882 6.773213 8.408151 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931737 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357817 4.701336 43 H 6.815379 5.592312 6.667700 8.347309 9.354729 44 H 7.266265 8.338895 3.663047 4.661385 7.154446 45 H 8.031094 6.780911 7.434433 9.307920 11.178505 46 H 5.501880 4.871612 4.463121 6.051673 9.516058 47 H 9.757547 8.561727 8.811081 10.753988 13.285798 48 H 7.827131 7.163646 6.518294 8.116593 11.943064 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610417 0.000000 44 H 5.807394 4.167790 9.291556 0.000000 45 H 11.655235 9.150306 2.249897 10.011727 0.000000 46 H 8.507524 8.072106 4.798737 7.528628 4.298429 47 H 13.207482 11.062054 4.700785 11.199813 2.451540 48 H 10.549782 10.209340 6.348170 9.061966 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364061665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1284. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3029 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1284. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3459 457. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003117 -0.000002093 2 9 0.000000306 -0.000002328 -0.000000766 3 9 -0.000000200 0.000001399 -0.000000213 4 8 -0.000000207 0.000001496 0.000000620 5 7 -0.000000035 -0.000001020 0.000003014 6 7 0.000000114 -0.000000207 -0.000001421 7 7 -0.000000191 0.000000288 0.000003818 8 7 -0.000000084 -0.000001127 0.000005256 9 7 -0.000000340 0.000002435 -0.000000015 10 6 -0.000000063 0.000000062 0.000000087 11 6 0.000000072 -0.000000372 -0.000001708 12 6 0.000000098 -0.000001311 0.000001306 13 6 -0.000000081 0.000000403 -0.000000016 14 6 -0.000000031 0.000001091 -0.000002852 15 6 0.000000190 -0.000001095 -0.000001629 16 6 0.000000190 -0.000000764 -0.000000440 17 6 -0.000000218 0.000001977 0.000000411 18 6 0.000000171 -0.000001213 -0.000001402 19 6 0.000000070 -0.000000500 -0.000000465 20 6 -0.000000273 0.000002352 0.000000265 21 6 0.000000173 -0.000001937 0.000003794 22 6 0.000000390 -0.000002832 -0.000001872 23 6 -0.000000119 0.000001093 -0.000000143 24 6 0.000000068 -0.000000444 -0.000001183 25 6 -0.000000258 0.000000331 0.000005134 26 6 0.000000255 -0.000001343 -0.000001272 27 6 -0.000000106 0.000001247 -0.000000786 28 6 0.000000132 -0.000000601 -0.000001037 29 6 -0.000000202 0.000001983 -0.000000445 30 6 -0.000000169 0.000001041 -0.000000553 31 6 -0.000000120 0.000001855 -0.000000321 32 1 0.000000255 -0.000001357 -0.000002129 33 1 0.000000128 -0.000001500 0.000001438 34 1 0.000000277 -0.000002510 0.000000886 35 1 -0.000000151 0.000002076 -0.000002454 36 1 -0.000000072 0.000001575 -0.000002910 37 1 0.000000078 0.000000716 -0.000004107 38 1 -0.000000247 0.000001536 0.000001791 39 1 -0.000000399 0.000002941 0.000000657 40 1 0.000000202 -0.000001470 -0.000000805 41 1 -0.000000459 0.000003566 0.000000541 42 1 0.000000235 -0.000003043 0.000003450 43 1 0.000000533 -0.000003810 -0.000002034 44 1 -0.000000381 0.000001196 0.000006082 45 1 0.000000379 -0.000002638 -0.000001609 46 1 -0.000000220 0.000001930 -0.000000649 47 1 0.000000198 -0.000001319 -0.000001103 48 1 -0.000000395 0.000003269 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001648 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 0.000000016 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= -1.64D-11 DEPred=-4.63D-12 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.09876763D-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: 0.86412 0.13588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.415933D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715042 2.562903 2 9 0 -3.569145 -1.141895 1.732313 3 9 0 -7.010469 -1.112027 -1.437626 4 8 0 -0.873478 0.289532 -1.258820 5 7 0 -2.130162 2.040754 0.730045 6 7 0 1.550132 -1.017926 0.230145 7 7 0 -1.822772 2.742867 -0.383027 8 7 0 -3.484070 3.761740 0.750040 9 7 0 8.660243 0.931243 -1.670428 10 6 0 -1.561192 -0.210094 -0.138943 11 6 0 -0.886810 -1.562552 0.256360 12 6 0 -1.437743 0.801624 1.025185 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514191 -0.940387 15 6 0 0.478307 -1.383656 0.866434 16 6 0 -3.968969 -0.907078 0.462165 17 6 0 -3.519361 -0.243079 -1.770074 18 6 0 2.652041 -0.968854 1.055480 19 6 0 -5.304214 -1.134357 0.171258 20 6 0 -4.851054 -0.457115 -2.113409 21 6 0 -3.121541 2.659963 1.389446 22 6 0 2.404127 -1.316498 2.361227 23 6 0 -5.722503 -0.899727 -1.130319 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664997 3.762548 -0.327545 26 6 0 5.114078 -0.524577 1.273156 27 6 0 4.033032 -0.209971 -0.863102 28 6 0 6.325898 -0.140895 0.723257 29 6 0 5.239909 0.175349 -1.424880 30 6 0 6.396337 0.212349 -0.632990 31 6 0 7.644083 0.608554 -1.204826 32 1 0 -1.527240 -2.012062 1.021187 33 1 0 -0.379690 1.026514 1.181833 34 1 0 -1.858870 0.401617 1.947333 35 1 0 -0.152152 -2.101166 -1.710374 36 1 0 -1.796914 -2.678395 -1.369977 37 1 0 -0.404154 -3.480203 -0.623031 38 1 0 -1.071871 1.244844 -1.315712 39 1 0 -2.815575 0.094684 -2.522316 40 1 0 -5.989142 -1.481720 0.935493 41 1 0 -5.210967 -0.286984 -3.121828 42 1 0 -3.534977 2.283541 2.314785 43 1 0 3.087242 -1.361434 3.197301 44 1 0 -2.679234 4.528695 -1.090720 45 1 0 5.081669 -0.795667 2.323112 46 1 0 3.134199 -0.240133 -1.468356 47 1 0 7.219910 -0.113419 1.336954 48 1 0 5.293157 0.448450 -2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811443 7 N 5.931093 4.755613 6.548631 2.772548 1.351436 8 N 7.156878 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862134 15.805074 9.564154 11.109731 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641256 11.141070 5.200820 6.618306 25 C 7.073225 5.395745 6.623963 4.017294 2.090244 26 C 4.702502 8.717240 12.437768 6.551679 7.704214 27 C 4.977127 8.086888 11.095166 4.947720 6.751951 28 C 6.077594 9.996603 13.545154 7.479633 8.732960 29 C 6.294650 9.449996 12.317843 6.116707 7.901986 30 C 6.767109 10.331480 13.496068 7.297111 8.826217 31 C 8.191692 11.722941 14.757048 8.523704 10.066319 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271523 3.895850 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944505 6.934645 2.537647 5.198429 36 H 4.784302 3.889195 5.444194 3.110255 5.176052 37 H 3.821164 4.586120 7.065071 3.851675 5.940613 38 H 5.208544 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867141 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006405 6.396643 7.120229 4.610804 3.131536 45 H 4.433271 8.677874 12.667400 7.033610 7.911615 46 H 4.909592 7.482799 10.182113 4.047952 6.144014 47 H 6.775666 10.845174 14.532694 8.509015 9.614190 48 H 7.118505 9.937712 12.445371 6.287129 8.240360 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716016 12.702548 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587513 2.428937 3.609078 10.452390 1.547258 13 C 4.676026 3.424879 4.416610 11.840968 1.535096 14 C 3.026139 5.383524 7.029942 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702750 12.939257 2.577695 17 C 5.504636 3.703807 4.731891 12.236491 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240279 5.255442 14.236030 3.867907 20 C 6.839732 4.733349 5.278894 13.589662 3.844831 21 C 6.057671 2.198939 1.324455 12.294785 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388398 5.502327 14.508878 4.333005 24 C 2.454786 6.709729 8.604538 5.395753 5.557210 25 C 6.397755 1.323696 1.353540 11.750774 4.127450 26 C 3.746061 7.844682 9.621555 4.833155 6.830238 27 C 2.830684 6.575726 8.653528 4.833759 5.640900 28 C 4.880603 8.714401 10.557782 3.511179 7.934379 29 C 4.216333 7.586770 9.679891 3.511461 6.932328 30 C 5.073882 8.603474 10.589306 2.591980 7.984034 31 C 6.468447 9.739199 11.730297 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968107 2.734437 4.159938 9.479708 2.160925 34 H 4.072485 3.303534 3.919849 11.136446 2.194391 35 H 2.799428 5.293154 7.178369 9.319625 2.833892 36 H 4.064513 5.510428 6.986867 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135146 3.502384 38 H 3.792717 1.917766 4.052259 9.743625 1.934183 39 H 5.279521 3.546137 4.960091 11.537762 2.710504 40 H 7.586388 6.078179 5.814090 15.073742 4.730559 41 H 7.581719 5.306683 5.862226 14.000039 4.714273 42 H 6.411220 3.228129 2.153158 12.900932 4.016818 43 H 3.359273 7.332958 8.684362 7.746580 5.836441 44 H 7.099100 2.103221 2.150437 11.910561 4.961049 45 H 4.111163 8.216795 9.829364 5.633541 7.108601 46 H 2.449313 5.886237 8.045978 5.652444 4.880054 47 H 5.847182 9.637781 11.398971 3.494314 8.904795 48 H 4.844582 7.763421 9.920109 3.495027 7.270883 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689295 8.338092 6.625605 4.732210 27 C 5.223746 5.875231 7.086118 5.359655 4.123700 28 C 7.366292 7.826470 9.445889 7.697776 5.979906 29 C 6.586620 7.140454 8.356287 6.634320 5.509398 30 C 7.548871 8.029297 9.459578 7.706726 6.310197 31 C 8.923279 9.353598 10.760044 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982579 45 H 6.362572 6.836570 8.595461 6.947043 4.864009 46 H 4.570772 5.310900 6.255397 4.579365 3.716537 47 H 8.305817 8.711456 10.422774 8.680767 6.876344 48 H 7.048975 7.594095 8.615188 6.951262 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827452 4.543666 4.997737 22 C 6.662613 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912168 4.342336 7.250505 5.585154 5.076782 26 C 9.127199 9.158426 2.511253 10.494132 10.525076 27 C 8.140904 7.606730 2.482740 9.439733 8.975040 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462347 8.776049 3.762771 10.744371 10.134180 30 C 10.482941 9.991068 4.273865 11.805224 11.364138 31 C 11.829580 11.210141 5.702428 13.137341 12.573369 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130450 3.848967 37 H 4.528413 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102332 4.405330 5.371420 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798491 4.892562 7.953095 6.368144 5.533624 45 H 9.240648 9.541343 2.745902 10.611868 10.883764 46 H 7.390989 6.660397 2.670816 8.642614 8.014202 47 H 11.251052 11.180446 4.655795 12.619621 12.559113 48 H 9.810318 8.867550 4.630082 11.036489 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822914 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632903 7.946345 0.000000 26 C 8.830643 3.025702 11.106256 1.403773 9.025281 27 C 8.031091 3.778099 9.783539 1.403212 7.805852 28 C 9.876372 4.409679 12.213744 2.425948 9.857852 29 C 9.165565 4.960028 11.018939 2.426825 8.749839 30 C 10.033498 5.219238 12.179915 2.803774 9.736785 31 C 11.262202 6.624175 13.451620 4.232355 10.816396 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824958 6.132056 4.663235 3.871271 34 H 2.646829 4.614799 5.108141 6.064808 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153627 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355801 7.593166 38 H 3.677172 5.671236 5.124639 5.634723 3.139006 39 H 4.687873 7.285994 3.372942 7.434720 4.277023 40 H 5.057938 8.515103 2.162728 9.989810 6.336210 41 H 5.779428 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945171 5.175636 8.212561 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471599 44 H 3.136721 8.480730 6.223408 8.507922 1.081489 45 H 8.950183 2.727993 11.343154 2.165823 9.370920 46 H 7.464039 4.044412 8.887659 2.147325 7.138178 47 H 10.707008 5.068363 13.198931 3.408810 10.747329 48 H 9.519453 5.902180 11.178836 3.409979 8.883716 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709265 5.018244 6.821880 6.252945 7.061939 34 H 7.066425 6.556455 8.293558 7.862295 8.651146 35 H 6.254620 4.670146 7.192382 5.859894 7.028216 36 H 7.706289 6.351245 8.763595 7.593665 8.719455 37 H 6.540805 5.517307 7.632631 6.772109 7.738327 38 H 6.935349 5.327418 7.797734 6.402679 7.570092 39 H 8.812973 7.053314 9.703390 8.130295 9.404399 40 H 11.149513 10.261397 12.389635 11.593482 12.598813 41 H 11.224032 9.516265 12.161631 10.597839 11.881631 42 H 9.152960 8.578539 10.278507 9.768736 10.564574 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584320 8.219567 10.304756 9.043014 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381632 3.252018 0.000000 34 H 10.014242 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046023 2.473907 4.854753 4.877652 1.774137 38 H 8.739852 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581185 3.546101 40 H 13.957615 4.494127 6.149624 4.650798 6.438538 41 H 13.028015 5.806058 6.602122 6.116136 5.556534 42 H 11.839114 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667335 5.397665 5.926732 44 H 11.043161 6.969127 4.766307 5.189946 7.122161 45 H 4.580846 6.844874 5.869352 7.053068 6.735445 46 H 4.596605 5.573739 4.579881 6.083544 3.784457 47 H 2.676157 8.956405 7.686184 9.113840 8.220989 48 H 2.676175 8.048882 6.773221 8.408156 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701335 43 H 6.815379 5.592312 6.667698 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154447 45 H 8.031094 6.780910 7.434432 9.307919 11.178506 46 H 5.501878 4.871608 4.463125 6.051672 9.516059 47 H 9.757545 8.561724 8.811082 10.753987 13.285800 48 H 7.827129 7.163641 6.518298 8.116593 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610418 0.000000 44 H 5.807394 4.167790 9.291555 0.000000 45 H 11.655234 9.150310 2.249897 10.011728 0.000000 46 H 8.507523 8.072112 4.798737 7.528634 4.298429 47 H 13.207482 11.062060 4.700785 11.199817 2.451540 48 H 10.549781 10.209349 6.348170 9.061975 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363183101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3388 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003134 -0.000002109 2 9 0.000000305 -0.000002328 -0.000000757 3 9 -0.000000209 0.000001401 -0.000000213 4 8 -0.000000208 0.000001498 0.000000606 5 7 -0.000000063 -0.000000966 0.000002976 6 7 0.000000113 -0.000000209 -0.000001442 7 7 -0.000000193 0.000000251 0.000003856 8 7 -0.000000107 -0.000001082 0.000005302 9 7 -0.000000317 0.000002447 -0.000000024 10 6 -0.000000076 0.000000069 0.000000101 11 6 0.000000061 -0.000000363 -0.000001716 12 6 0.000000080 -0.000001284 0.000001309 13 6 -0.000000102 0.000000398 -0.000000035 14 6 -0.000000027 0.000001088 -0.000002862 15 6 0.000000172 -0.000001096 -0.000001609 16 6 0.000000203 -0.000000749 -0.000000466 17 6 -0.000000196 0.000001971 0.000000442 18 6 0.000000182 -0.000001224 -0.000001355 19 6 0.000000073 -0.000000501 -0.000000446 20 6 -0.000000263 0.000002355 0.000000252 21 6 0.000000222 -0.000002017 0.000003807 22 6 0.000000380 -0.000002828 -0.000001870 23 6 -0.000000121 0.000001093 -0.000000137 24 6 0.000000070 -0.000000444 -0.000001184 25 6 -0.000000237 0.000000310 0.000005084 26 6 0.000000288 -0.000001342 -0.000001264 27 6 -0.000000095 0.000001258 -0.000000828 28 6 0.000000134 -0.000000586 -0.000001089 29 6 -0.000000153 0.000001989 -0.000000410 30 6 -0.000000126 0.000001061 -0.000000573 31 6 -0.000000240 0.000001815 -0.000000266 32 1 0.000000261 -0.000001361 -0.000002127 33 1 0.000000127 -0.000001508 0.000001438 34 1 0.000000287 -0.000002510 0.000000874 35 1 -0.000000153 0.000002074 -0.000002447 36 1 -0.000000069 0.000001576 -0.000002907 37 1 0.000000078 0.000000717 -0.000004105 38 1 -0.000000249 0.000001526 0.000001803 39 1 -0.000000402 0.000002936 0.000000651 40 1 0.000000201 -0.000001466 -0.000000806 41 1 -0.000000465 0.000003565 0.000000536 42 1 0.000000232 -0.000003024 0.000003445 43 1 0.000000530 -0.000003809 -0.000002043 44 1 -0.000000387 0.000001203 0.000006079 45 1 0.000000380 -0.000002646 -0.000001613 46 1 -0.000000227 0.000001931 -0.000000643 47 1 0.000000186 -0.000001329 -0.000001102 48 1 -0.000000407 0.000003274 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001648 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 0.000000022 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 Trust test= 0.00D+00 RLast= 6.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.34637371D-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= 5.36437102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 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-0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.327133D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715067 2.562904 2 9 0 -3.569143 -1.141873 1.732323 3 9 0 -7.010475 -1.112018 -1.437605 4 8 0 -0.873477 0.289511 -1.258832 5 7 0 -2.130144 2.040756 0.730023 6 7 0 1.550128 -1.017930 0.230151 7 7 0 -1.822758 2.742856 -0.383058 8 7 0 -3.484044 3.761748 0.750008 9 7 0 8.660224 0.931297 -1.670413 10 6 0 -1.561189 -0.210102 -0.138948 11 6 0 -0.886814 -1.562561 0.256365 12 6 0 -1.437731 0.801624 1.025171 13 6 0 -3.038173 -0.457750 -0.476157 14 6 0 -0.805414 -2.514208 -0.940376 15 6 0 0.478304 -1.383668 0.866438 16 6 0 -3.968968 -0.907067 0.462175 17 6 0 -3.519363 -0.243094 -1.770073 18 6 0 2.652038 -0.968866 1.055484 19 6 0 -5.304215 -1.134342 0.171274 20 6 0 -4.851058 -0.457127 -2.113401 21 6 0 -3.121517 2.659976 1.389423 22 6 0 2.404127 -1.316523 2.361228 23 6 0 -5.722507 -0.899723 -1.130305 24 6 0 3.948661 -0.565587 0.491682 25 6 0 -2.664976 3.762543 -0.327581 26 6 0 5.114084 -0.524631 1.273147 27 6 0 4.033012 -0.209908 -0.863080 28 6 0 6.325901 -0.140935 0.723251 29 6 0 5.239885 0.175426 -1.424856 30 6 0 6.396325 0.212375 -0.632980 31 6 0 7.644067 0.608595 -1.204814 32 1 0 -1.527246 -2.012063 1.021194 33 1 0 -0.379675 1.026510 1.181813 34 1 0 -1.858856 0.401628 1.947324 35 1 0 -0.152158 -2.101191 -1.710366 36 1 0 -1.796921 -2.678412 -1.369965 37 1 0 -0.404164 -3.480220 -0.623013 38 1 0 -1.071867 1.244822 -1.315732 39 1 0 -2.815578 0.094657 -2.522321 40 1 0 -5.989143 -1.481692 0.935515 41 1 0 -5.210973 -0.287004 -3.121822 42 1 0 -3.534949 2.283566 2.314769 43 1 0 3.087242 -1.361463 3.197301 44 1 0 -2.679214 4.528682 -1.090764 45 1 0 5.081687 -0.795777 2.323090 46 1 0 3.134170 -0.240031 -1.468323 47 1 0 7.219922 -0.113501 1.336936 48 1 0 5.293122 0.448579 -2.473423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611317 4.273463 6.297539 0.000000 5 N 5.076318 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336555 8.722052 3.130548 4.811427 7 N 5.931113 4.755609 6.548628 2.772547 1.351436 8 N 7.156896 5.001769 6.401170 4.786119 2.189808 9 N 9.352730 12.862117 15.805067 9.564138 11.109682 10 C 3.861740 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672967 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139038 2.420101 2.919232 14 C 3.916031 4.082256 6.380921 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229521 1.352136 3.591926 3.738413 3.484634 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260282 9.979987 4.401002 5.659771 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405261 4.111178 2.355560 4.136292 4.661314 21 C 5.959665 3.843437 6.110976 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140706 5.872969 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641247 11.141068 5.200817 6.618285 25 C 7.073245 5.395741 6.623961 4.017294 2.090245 26 C 4.702504 8.717239 12.437771 6.551689 7.704222 27 C 4.977126 8.086868 11.095156 4.947694 6.751886 28 C 6.077595 9.996598 13.545155 7.479637 8.732956 29 C 6.294649 9.449975 12.317833 6.116680 7.901917 30 C 6.767109 10.331466 13.496063 7.297099 8.826178 31 C 8.191692 11.722925 14.757042 8.523689 10.066274 32 H 2.767191 2.330725 6.076313 3.305023 4.107749 33 H 3.271545 3.895850 7.443263 2.596874 2.072909 34 H 3.416550 2.313807 6.347287 3.356036 2.059651 35 H 4.384787 4.944510 6.934650 2.537645 5.198428 36 H 4.784295 3.889205 5.444199 3.110252 5.176053 37 H 3.821149 4.586127 7.065075 3.851673 5.940613 38 H 5.208560 4.606880 6.390353 0.977352 2.436919 39 H 6.469776 4.494315 4.497759 2.325109 3.851604 40 H 6.938149 2.570366 2.609881 5.841435 5.228933 41 H 8.360949 5.195106 2.599123 4.755731 5.454051 42 H 5.867154 3.474772 6.139184 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186286 6.699528 44 H 8.006426 6.396638 7.120226 4.610803 3.131536 45 H 4.433273 8.677882 12.667408 7.033632 7.911655 46 H 4.909589 7.482770 10.182098 4.047904 6.143917 47 H 6.775667 10.845174 14.532698 8.509026 9.614203 48 H 7.118504 9.937684 12.445356 6.287088 8.240265 6 7 8 9 10 6 N 0.000000 7 N 5.088801 0.000000 8 N 6.961212 2.254296 0.000000 9 N 7.613481 10.715967 12.702486 0.000000 10 C 3.235601 2.974554 4.501468 10.398340 0.000000 11 C 2.497198 4.452131 5.944540 10.053743 1.562114 12 C 3.587497 2.428937 3.609078 10.452353 1.547258 13 C 4.676022 3.424876 4.416610 11.840954 1.535096 14 C 3.026146 5.383522 7.029942 10.099642 2.553896 15 C 1.299012 4.887159 6.495311 8.873471 2.558826 16 C 5.525084 4.317705 4.702748 12.939243 2.577694 17 C 5.504635 3.703806 4.731894 12.236481 2.548745 18 C 1.377602 5.989164 7.753937 6.865817 4.444511 19 C 6.855585 5.240276 5.255441 14.236019 3.867906 20 C 6.839731 4.733348 5.278897 13.589655 3.844831 21 C 6.057654 2.198939 1.324455 12.294728 3.606646 22 C 2.315159 6.471183 7.940744 7.774676 4.816511 23 C 7.399732 5.388395 5.502328 14.508870 4.333005 24 C 2.454786 6.709712 8.604514 5.395753 5.557203 25 C 6.397741 1.323696 1.353540 11.750716 4.127449 26 C 3.746061 7.844697 9.621566 4.833155 6.830243 27 C 2.830683 6.575658 8.653453 4.833759 5.640874 28 C 4.880602 8.714402 10.557778 3.511179 7.934378 29 C 4.216332 7.586697 9.679808 3.511461 6.932302 30 C 5.073881 8.603436 10.589259 2.591980 7.984020 31 C 6.468446 9.739154 11.730241 1.163398 9.302853 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968086 2.734438 4.159939 9.479665 2.160924 34 H 4.072469 3.303534 3.919849 11.136410 2.194391 35 H 2.799435 5.293151 7.178368 9.319638 2.833891 36 H 4.064518 5.510426 6.986869 11.066714 2.768307 37 H 3.257302 6.387226 7.988551 10.135170 3.502384 38 H 3.792711 1.917765 4.052258 9.743598 1.934182 39 H 5.279520 3.546138 4.960095 11.537753 2.710504 40 H 7.586384 6.078175 5.814087 15.073730 4.730559 41 H 7.581719 5.306682 5.862230 14.000034 4.714273 42 H 6.411202 3.228129 2.153158 12.900874 4.016819 43 H 3.359273 7.332974 8.684374 7.746581 5.836447 44 H 7.099088 2.103221 2.150437 11.910501 4.961049 45 H 4.111162 8.216844 9.829414 5.633541 7.108618 46 H 2.449312 5.886132 8.045868 5.652445 4.880013 47 H 5.847181 9.637801 11.398988 3.494313 8.904801 48 H 4.844581 7.763316 9.919992 3.495027 7.270847 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815511 4.490970 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456654 5.914868 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835184 5.829490 20 C 4.749001 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128987 5.439051 22 C 3.914240 4.586007 6.197328 4.757751 2.438790 23 C 5.074065 5.089201 2.798017 5.178845 6.532323 24 C 4.942787 5.582750 7.054374 5.333774 3.585118 25 C 5.644430 3.478952 4.239365 6.575035 6.147306 26 C 6.174295 6.689300 8.338096 6.625599 4.732210 27 C 5.223746 5.875179 7.086099 5.359678 4.123699 28 C 7.366292 7.826465 9.445889 7.697774 5.979905 29 C 6.586619 7.140400 8.356267 6.634343 5.509397 30 C 7.548870 8.029266 9.459567 7.706737 6.310196 31 C 8.923278 9.353563 10.760032 9.011968 7.720579 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828884 4.236821 3.133355 35 H 2.167457 4.190728 3.543057 1.090968 2.748134 36 H 2.172180 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718960 38 H 3.222908 2.410417 2.733129 3.787109 3.751514 39 H 3.766643 3.870783 2.131077 3.653694 4.951645 40 H 5.147965 5.092831 3.427755 5.608574 6.468559 41 H 5.633608 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943458 6.408195 5.626052 43 H 4.947997 5.465572 7.199424 5.796721 3.498568 44 H 6.490816 4.461997 5.036972 7.289447 6.982581 45 H 6.362571 6.836600 8.595474 6.947027 4.864009 46 H 4.570770 5.310823 6.255366 4.579403 3.716535 47 H 8.305816 8.711464 10.422779 8.680759 6.876344 48 H 7.048974 7.594023 8.615160 6.951294 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309120 6.827440 4.543667 4.997742 22 C 6.662612 7.301207 1.373788 8.015462 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925044 7.809668 1.470285 9.275875 9.177869 25 C 4.912165 4.342337 7.250499 5.585151 5.076782 26 C 9.127200 9.158431 2.511253 10.494134 10.525081 27 C 8.140886 7.606715 2.482739 9.439719 8.975028 28 C 10.326637 10.156590 3.780624 11.685509 11.535640 29 C 9.462328 8.776033 3.762771 10.744356 10.134168 30 C 10.482929 9.991061 4.273865 11.805215 11.364132 31 C 11.829567 11.210132 5.702428 13.137330 12.573362 32 H 2.737796 3.858621 4.307650 3.969667 4.826101 33 H 4.140003 4.492567 3.631634 5.471888 5.749163 34 H 2.893255 4.122134 4.798103 4.169420 5.116662 35 H 4.551253 3.846317 4.098244 5.569476 4.994502 36 H 3.348460 3.009595 5.347765 4.130458 3.848968 37 H 4.528418 4.636722 4.297048 5.490404 5.579894 38 H 4.023031 2.900096 4.938679 5.077832 4.220805 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657216 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803143 7.102318 4.405333 5.371427 43 H 7.581392 8.341030 2.220567 8.923284 9.593644 44 H 5.798487 4.892561 7.953091 6.368139 5.533622 45 H 9.240657 9.541357 2.745902 10.611876 10.883775 46 H 7.390962 6.660372 2.670815 8.642593 8.014182 47 H 11.251054 11.180453 4.655795 12.619624 12.559119 48 H 9.810292 8.867525 4.630082 11.036468 10.190894 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822890 2.538640 9.811930 0.000000 25 C 2.090977 7.663055 5.632902 7.946326 0.000000 26 C 8.830650 3.025704 11.106259 1.403773 9.025297 27 C 8.031021 3.778098 9.783527 1.403212 7.805778 28 C 9.876365 4.409681 12.213744 2.425948 9.857853 29 C 9.165490 4.960027 11.018927 2.426825 8.749757 30 C 10.033453 5.219239 12.179908 2.803774 9.736742 31 C 11.262150 6.624176 13.451612 4.232355 10.816344 32 H 4.950277 4.211313 4.844220 5.688429 6.038186 33 H 3.198282 3.824967 6.132056 4.663212 3.871272 34 H 2.646829 4.614800 5.108142 6.064788 4.137726 35 H 6.410499 4.871157 5.727895 4.901409 6.527613 36 H 6.153630 5.781466 4.316410 6.398552 6.582247 37 H 7.009701 4.633981 5.933049 5.355811 7.593165 38 H 3.677171 5.671248 5.124637 5.634716 3.139005 39 H 4.687878 7.286000 3.372942 7.434720 4.277026 40 H 5.057938 8.515099 2.162728 9.989804 6.336205 41 H 5.779433 9.439994 2.145514 9.850579 5.539739 42 H 1.081145 6.945172 5.175642 8.212535 3.150593 43 H 7.615056 1.080595 9.826142 2.948870 8.471614 44 H 3.136721 8.480744 6.223405 8.507904 1.081489 45 H 8.950224 2.727996 11.343163 2.165823 9.370973 46 H 7.463938 4.044411 8.887641 2.147325 7.138066 47 H 10.707020 5.068365 13.198935 3.408810 10.747351 48 H 9.519349 5.902180 11.178818 3.409979 8.883599 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709271 5.018180 6.821873 6.252881 7.061902 34 H 7.066425 6.556406 8.293550 7.862245 8.651115 35 H 6.254614 4.670171 7.192380 5.859918 7.028227 36 H 7.706284 6.351265 8.763594 7.593685 8.719465 37 H 6.540795 5.517346 7.632629 6.772148 7.738346 38 H 6.935363 5.327376 7.797740 6.402635 7.570072 39 H 8.812981 7.053299 9.703395 8.130279 9.404393 40 H 11.149512 10.261383 12.389632 11.593467 12.598804 41 H 11.224038 9.516256 12.161635 10.597829 11.881627 42 H 9.152963 8.578472 10.278497 9.768662 10.564528 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584339 8.219493 10.304760 9.042930 10.060093 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381591 3.252021 0.000000 34 H 10.014207 2.606450 1.778893 0.000000 35 H 8.269199 3.059450 4.266026 4.749276 0.000000 36 H 9.998197 2.496876 4.716630 4.527128 1.776036 37 H 9.046045 2.473907 4.854751 4.877653 1.774137 38 H 8.739828 4.034340 2.600869 3.460906 3.492479 39 H 10.554815 4.319094 4.530185 4.581187 3.546100 40 H 13.957604 4.494125 6.149624 4.650798 6.438545 41 H 13.028011 5.806053 6.602123 6.116138 5.556536 42 H 11.839062 4.914940 3.580437 2.546762 6.846245 43 H 6.635088 5.143172 4.667347 5.397668 5.926728 44 H 11.043107 6.969127 4.766308 5.189946 7.122158 45 H 4.580847 6.844872 5.869388 7.053092 6.735429 46 H 4.596605 5.573741 4.579787 6.083476 3.784501 47 H 2.676157 8.956404 7.686193 9.113843 8.220981 48 H 2.676175 8.048883 6.773137 8.408091 6.060912 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171040 4.711903 2.412315 0.000000 40 H 4.931744 6.133116 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768715 2.498596 4.300559 42 H 6.420220 7.187044 4.508469 5.357821 4.701338 43 H 6.815375 5.592303 6.667712 8.347314 9.354727 44 H 7.266264 8.338894 3.663046 4.661386 7.154441 45 H 8.031079 6.780879 7.434467 9.307936 11.178512 46 H 5.501912 4.871671 4.463050 6.051646 9.516039 47 H 9.757538 8.561711 8.811099 10.753997 13.285800 48 H 7.827158 7.163696 6.518231 8.116567 11.943045 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610422 0.000000 44 H 5.807394 4.167791 9.291573 0.000000 45 H 11.655246 9.150346 2.249901 10.011785 0.000000 46 H 8.507506 8.072018 4.798736 7.528520 4.298429 47 H 13.207489 11.062067 4.700788 11.199843 2.451540 48 H 10.549764 10.209251 6.348170 9.061851 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369960907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000003334 -0.000002165 2 9 0.000000324 -0.000002323 -0.000000772 3 9 -0.000000071 0.000001413 -0.000000178 4 8 -0.000000174 0.000001404 0.000000540 5 7 -0.000000010 -0.000001161 0.000002885 6 7 0.000000103 -0.000000335 -0.000001337 7 7 0.000000064 0.000000544 0.000003638 8 7 0.000000062 -0.000001054 0.000005388 9 7 -0.000000202 0.000002465 -0.000000095 10 6 0.000000092 0.000000173 0.000000071 11 6 0.000000158 -0.000000425 -0.000001541 12 6 0.000000160 -0.000001388 0.000001331 13 6 -0.000000037 0.000000414 0.000000033 14 6 0.000000013 0.000001068 -0.000002912 15 6 0.000000188 -0.000000904 -0.000001626 16 6 -0.000000068 -0.000000856 -0.000000308 17 6 -0.000000359 0.000001999 0.000000188 18 6 0.000000176 -0.000001268 -0.000001672 19 6 0.000000193 -0.000000483 -0.000000433 20 6 -0.000000325 0.000002327 0.000000319 21 6 -0.000000166 -0.000001696 0.000003883 22 6 0.000000431 -0.000002653 -0.000001770 23 6 -0.000000200 0.000001107 -0.000000224 24 6 0.000000182 -0.000000425 -0.000001177 25 6 -0.000000424 -0.000000004 0.000005208 26 6 0.000000218 -0.000001337 -0.000001270 27 6 -0.000000164 0.000001229 -0.000000750 28 6 0.000000095 -0.000000657 -0.000000825 29 6 -0.000000300 0.000001967 -0.000000492 30 6 -0.000000056 0.000001089 -0.000000683 31 6 -0.000000346 0.000001802 -0.000000185 32 1 0.000000246 -0.000001332 -0.000002161 33 1 0.000000114 -0.000001485 0.000001443 34 1 0.000000257 -0.000002510 0.000000884 35 1 -0.000000159 0.000002075 -0.000002443 36 1 -0.000000072 0.000001590 -0.000002898 37 1 0.000000048 0.000000747 -0.000004099 38 1 -0.000000265 0.000001582 0.000001839 39 1 -0.000000347 0.000002954 0.000000678 40 1 0.000000203 -0.000001469 -0.000000826 41 1 -0.000000465 0.000003568 0.000000541 42 1 0.000000231 -0.000003058 0.000003441 43 1 0.000000569 -0.000003786 -0.000002006 44 1 -0.000000356 0.000001151 0.000006106 45 1 0.000000389 -0.000002612 -0.000001675 46 1 -0.000000169 0.000001928 -0.000000641 47 1 0.000000226 -0.000001313 -0.000001101 48 1 -0.000000393 0.000003270 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000044 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= -1.55D-11 DEPred=-3.33D-12 R= 4.65D+00 Trust test= 4.65D+00 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.00213395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25376 0.74624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65178 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89611 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10534 0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 -0.00000 0.00000 2.12923 A63 2.12549 -0.00000 -0.00000 0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 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0.00000 -0.72515 D7 1.39732 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 -0.00000 0.00000 -0.00000 -0.98144 D11 1.10567 -0.00000 -0.00000 0.00000 -0.00000 1.10566 D12 -3.11965 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D13 2.12738 -0.00000 -0.00000 0.00000 0.00000 2.12738 D14 -2.06870 0.00000 -0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 0.00000 -0.00000 0.00000 0.00000 -0.01083 D16 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D18 -3.11532 -0.00000 -0.00000 -0.00000 -0.00000 -3.11532 D19 0.03312 -0.00000 -0.00000 -0.00000 -0.00000 0.03312 D20 -0.00827 -0.00000 -0.00000 -0.00000 -0.00000 -0.00827 D21 -3.12050 -0.00000 -0.00000 -0.00000 -0.00000 -3.12050 D22 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D23 -3.13687 0.00000 -0.00000 0.00000 -0.00000 -3.13688 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 -0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 -0.00000 0.00000 -0.00000 -0.92395 D31 1.24705 -0.00000 -0.00000 0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00000 0.00000 -0.00000 -2.98836 D33 -2.99406 -0.00000 -0.00000 0.00000 -0.00000 -2.99407 D34 -0.82307 -0.00000 -0.00000 0.00000 -0.00000 -0.82308 D35 1.22471 -0.00000 -0.00000 0.00000 -0.00000 1.22471 D36 1.17225 0.00000 -0.00000 0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00000 0.00000 -0.00000 -2.93994 D38 -0.89216 0.00000 -0.00000 0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 -0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 -0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 -0.00000 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0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92810 -0.00000 -0.00001 0.00000 -0.00001 1.92809 D64 -1.24482 -0.00000 -0.00001 0.00000 -0.00001 -1.24483 D65 -2.17190 -0.00000 -0.00001 0.00000 -0.00001 -2.17191 D66 0.93836 -0.00000 -0.00001 0.00000 -0.00001 0.93835 D67 -0.10963 -0.00000 -0.00001 0.00000 -0.00001 -0.10964 D68 3.00063 -0.00000 -0.00001 0.00000 -0.00001 3.00062 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 -0.00000 0.00000 -0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00788 D75 0.00425 0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 -0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 -0.00000 -0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000026 0.000004 NO Predicted change in Energy=-1.172310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715053 2.562902 2 9 0 -3.569144 -1.141888 1.732316 3 9 0 -7.010472 -1.112022 -1.437617 4 8 0 -0.873478 0.289524 -1.258825 5 7 0 -2.130155 2.040754 0.730038 6 7 0 1.550131 -1.017928 0.230146 7 7 0 -1.822766 2.742863 -0.383037 8 7 0 -3.484058 3.761744 0.750031 9 7 0 8.660236 0.931264 -1.670422 10 6 0 -1.561191 -0.210097 -0.138946 11 6 0 -0.886812 -1.562556 0.256361 12 6 0 -1.437739 0.801623 1.025180 13 6 0 -3.038174 -0.457747 -0.476159 14 6 0 -0.805410 -2.514197 -0.940385 15 6 0 0.478306 -1.383662 0.866434 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519362 -0.243084 -1.770074 18 6 0 2.652039 -0.968859 1.055480 19 6 0 -5.304214 -1.134352 0.171264 20 6 0 -4.851057 -0.457118 -2.113406 21 6 0 -3.121530 2.659968 1.389440 22 6 0 2.404126 -1.316507 2.361226 23 6 0 -5.722505 -0.899725 -1.130313 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664987 3.762547 -0.327556 26 6 0 5.114079 -0.524590 1.273154 27 6 0 4.033026 -0.209954 -0.863096 28 6 0 6.325897 -0.140903 0.723257 29 6 0 5.239902 0.175371 -1.424873 30 6 0 6.396332 0.212359 -0.632986 31 6 0 7.644077 0.608570 -1.204821 32 1 0 -1.527242 -2.012063 1.021188 33 1 0 -0.379684 1.026511 1.181826 34 1 0 -1.858865 0.401619 1.947330 35 1 0 -0.152154 -2.101175 -1.710372 36 1 0 -1.796917 -2.678400 -1.369975 37 1 0 -0.404158 -3.480210 -0.623027 38 1 0 -1.071870 1.244836 -1.315719 39 1 0 -2.815577 0.094675 -2.522318 40 1 0 -5.989142 -1.481710 0.935501 41 1 0 -5.210971 -0.286989 -3.121825 42 1 0 -3.534965 2.283550 2.314781 43 1 0 3.087241 -1.361445 3.197300 44 1 0 -2.679224 4.528691 -1.090733 45 1 0 5.081672 -0.795695 2.323107 46 1 0 3.134190 -0.240108 -1.468348 47 1 0 7.219912 -0.113437 1.336951 48 1 0 5.293147 0.448486 -2.473449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076306 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722053 3.130550 4.811437 7 N 5.931100 4.755612 6.548631 2.772548 1.351436 8 N 7.156884 5.001773 6.401172 4.786120 2.189809 9 N 9.352730 12.862127 15.805072 9.564149 11.109712 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959654 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140700 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141069 5.200819 6.618297 25 C 7.073232 5.395744 6.623964 4.017294 2.090244 26 C 4.702503 8.717238 12.437769 6.551682 7.704212 27 C 4.977127 8.086882 11.095164 4.947713 6.751930 28 C 6.077594 9.996600 13.545154 7.479633 8.732954 29 C 6.294650 9.449989 12.317841 6.116699 7.901963 30 C 6.767109 10.331474 13.496067 7.297107 8.826202 31 C 8.191692 11.722934 14.757047 8.523699 10.066302 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416542 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944508 6.934648 2.537646 5.198429 36 H 4.784300 3.889199 5.444196 3.110253 5.176052 37 H 3.821159 4.586122 7.065072 3.851674 5.940613 38 H 5.208550 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454050 42 H 5.867145 3.474775 6.139182 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186279 6.699520 44 H 8.006412 6.396642 7.120231 4.610804 3.131536 45 H 4.433271 8.677874 12.667401 7.033615 7.911622 46 H 4.909591 7.482790 10.182109 4.047939 6.143985 47 H 6.775666 10.845171 14.532695 8.509018 9.614188 48 H 7.118505 9.937704 12.445368 6.287117 8.240331 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613482 10.715997 12.702523 0.000000 10 C 3.235605 2.974554 4.501469 10.398351 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587507 2.428937 3.609078 10.452376 1.547258 13 C 4.676025 3.424878 4.416612 11.840963 1.535096 14 C 3.026142 5.383524 7.029943 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317708 4.702752 12.939252 2.577695 17 C 5.504636 3.703807 4.731894 12.236488 2.548745 18 C 1.377602 5.989165 7.753941 6.865817 4.444512 19 C 6.855587 5.240279 5.255444 14.236027 3.867906 20 C 6.839732 4.733349 5.278897 13.589660 3.844831 21 C 6.057664 2.198939 1.324455 12.294763 3.606646 22 C 2.315159 6.471173 7.940737 7.774675 4.816508 23 C 7.399733 5.388398 5.502330 14.508876 4.333005 24 C 2.454786 6.709721 8.604527 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750751 4.127450 26 C 3.746061 7.844682 9.621552 4.833155 6.830239 27 C 2.830684 6.575704 8.653503 4.833759 5.640892 28 C 4.880602 8.714396 10.557774 3.511179 7.934377 29 C 4.216333 7.586746 9.679863 3.511461 6.932320 30 C 5.073882 8.603459 10.589286 2.591979 7.984029 31 C 6.468447 9.739181 11.730274 1.163398 9.302863 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734437 4.159938 9.479691 2.160925 34 H 4.072479 3.303534 3.919849 11.136433 2.194391 35 H 2.799430 5.293153 7.178370 9.319630 2.833892 36 H 4.064515 5.510427 6.986869 11.066706 2.768306 37 H 3.257296 6.387227 7.988552 10.135156 3.502384 38 H 3.792715 1.917766 4.052259 9.743614 1.934183 39 H 5.279521 3.546138 4.960094 11.537759 2.710504 40 H 7.586386 6.078178 5.814092 15.073738 4.730559 41 H 7.581719 5.306684 5.862230 14.000039 4.714273 42 H 6.411213 3.228129 2.153158 12.900909 4.016819 43 H 3.359273 7.332962 8.684363 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910537 4.961050 45 H 4.111163 8.216804 9.829371 5.633541 7.108605 46 H 2.449313 5.886207 8.045945 5.652444 4.880043 47 H 5.847182 9.637781 11.398967 3.494314 8.904795 48 H 4.844581 7.763389 9.920072 3.495027 7.270873 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582761 7.054377 5.333771 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689293 8.338092 6.625605 4.732210 27 C 5.223746 5.875214 7.086113 5.359662 4.123700 28 C 7.366292 7.826465 9.445889 7.697777 5.979906 29 C 6.586620 7.140436 8.356281 6.634327 5.509398 30 C 7.548871 8.029285 9.459574 7.706730 6.310196 31 C 8.923279 9.353585 10.760040 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947997 5.465566 7.199422 5.796724 3.498568 44 H 6.490817 4.461997 5.036975 7.289448 6.982579 45 H 6.362572 6.836575 8.595464 6.947040 4.864009 46 H 4.570771 5.310878 6.255389 4.579375 3.716537 47 H 8.305817 8.711455 10.422775 8.680766 6.876344 48 H 7.048975 7.594072 8.615180 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309119 6.827446 4.543668 4.997740 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925048 7.809670 1.470285 9.275878 9.177870 25 C 4.912169 4.342337 7.250501 5.585155 5.076784 26 C 9.127198 9.158427 2.511254 10.494132 10.525078 27 C 8.140898 7.606726 2.482740 9.439729 8.975037 28 C 10.326638 10.156588 3.780624 11.685510 11.535638 29 C 9.462342 8.776045 3.762771 10.744366 10.134178 30 C 10.482937 9.991066 4.273865 11.805221 11.364136 31 C 11.829575 11.210138 5.702428 13.137337 12.573368 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492567 3.631640 5.471888 5.749163 34 H 2.893255 4.122133 4.798110 4.169418 5.116660 35 H 4.551251 3.846318 4.098241 5.569473 4.994502 36 H 3.348456 3.009595 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803140 7.102325 4.405333 5.371424 43 H 7.581391 8.341028 2.220567 8.923284 9.593642 44 H 5.798491 4.892563 7.953092 6.368144 5.533625 45 H 9.240649 9.541347 2.745902 10.611869 10.883767 46 H 7.390982 6.660391 2.670816 8.642608 8.014198 47 H 11.251051 11.180448 4.655795 12.619621 12.559114 48 H 9.810310 8.867544 4.630082 11.036483 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822904 2.538640 9.811932 0.000000 25 C 2.090977 7.663045 5.632904 7.946336 0.000000 26 C 8.830639 3.025703 11.106256 1.403773 9.025280 27 C 8.031068 3.778099 9.783536 1.403212 7.805828 28 C 9.876364 4.409680 12.213743 2.425948 9.857846 29 C 9.165540 4.960028 11.018936 2.426825 8.749812 30 C 10.033479 5.219238 12.179913 2.803774 9.736767 31 C 11.262181 6.624175 13.451617 4.232355 10.816375 32 H 4.950277 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824960 6.132056 4.663226 3.871271 34 H 2.646829 4.614798 5.108141 6.064800 4.137726 35 H 6.410500 4.871159 5.727893 4.901404 6.527615 36 H 6.153629 5.781468 4.316407 6.398549 6.582248 37 H 7.009701 4.633987 5.933047 5.355806 7.593166 38 H 3.677172 5.671239 5.124639 5.634720 3.139006 39 H 4.687876 7.285996 3.372942 7.434721 4.277025 40 H 5.057940 8.515101 2.162728 9.989808 6.336210 41 H 5.779431 9.439992 2.145514 9.850580 5.539739 42 H 1.081145 6.945169 5.175639 8.212550 3.150593 43 H 7.615049 1.080595 9.826141 2.948870 8.471602 44 H 3.136721 8.480732 6.223409 8.507913 1.081489 45 H 8.950188 2.727994 11.343156 2.165823 9.370929 46 H 7.464009 4.044412 8.887655 2.147325 7.138145 47 H 10.707005 5.068363 13.198931 3.408810 10.747328 48 H 9.519420 5.902180 11.178832 3.409979 8.883680 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709263 5.018223 6.821874 6.252924 7.061925 34 H 7.066422 6.556439 8.293552 7.862278 8.651134 35 H 6.254619 4.670153 7.192382 5.859901 7.028220 36 H 7.706289 6.351251 8.763596 7.593671 8.719459 37 H 6.540805 5.517319 7.632634 6.772122 7.738335 38 H 6.935351 5.327405 7.797734 6.402665 7.570084 39 H 8.812976 7.053310 9.703391 8.130291 9.404398 40 H 11.149512 10.261393 12.389633 11.593477 12.598810 41 H 11.224034 9.516264 12.161633 10.597837 11.881631 42 H 9.152955 8.578517 10.278498 9.768711 10.564555 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219543 10.304750 9.042986 10.060119 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381617 3.252019 0.000000 34 H 10.014229 2.606449 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716630 4.527126 1.776036 37 H 9.046032 2.473906 4.854752 4.877653 1.774137 38 H 8.739843 4.034339 2.600869 3.460905 3.492480 39 H 10.554821 4.319096 4.530185 4.581186 3.546102 40 H 13.957611 4.494126 6.149624 4.650798 6.438542 41 H 13.028015 5.806057 6.602123 6.116136 5.556536 42 H 11.839093 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667338 5.397665 5.926730 44 H 11.043139 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869358 7.053072 6.735441 46 H 4.596605 5.573740 4.579854 6.083524 3.784469 47 H 2.676157 8.956405 7.686182 9.113837 8.220988 48 H 2.676175 8.048882 6.773194 8.408136 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931739 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701338 43 H 6.815378 5.592310 6.667702 8.347310 9.354728 44 H 7.266265 8.338895 3.663047 4.661386 7.154447 45 H 8.031091 6.780904 7.434440 9.307924 11.178506 46 H 5.501887 4.871626 4.463104 6.051666 9.516053 47 H 9.757545 8.561724 8.811084 10.753990 13.285799 48 H 7.827137 7.163658 6.518278 8.116587 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610417 0.000000 44 H 5.807396 4.167790 9.291559 0.000000 45 H 11.655237 9.150314 2.249898 10.011738 0.000000 46 H 8.507520 8.072084 4.798737 7.528601 4.298429 47 H 13.207484 11.062055 4.700786 11.199817 2.451540 48 H 10.549777 10.209318 6.348170 9.061936 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365261113 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2258 2104. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3038 814. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000003131 -0.000002096 2 9 0.000000314 -0.000002333 -0.000000748 3 9 -0.000000152 0.000001407 -0.000000202 4 8 -0.000000201 0.000001489 0.000000608 5 7 0.000000061 -0.000001053 0.000002914 6 7 0.000000090 -0.000000225 -0.000001352 7 7 -0.000000212 0.000000359 0.000003760 8 7 -0.000000048 -0.000001107 0.000005186 9 7 -0.000000305 0.000002452 -0.000000030 10 6 -0.000000007 0.000000066 0.000000074 11 6 0.000000121 -0.000000388 -0.000001666 12 6 0.000000109 -0.000001344 0.000001308 13 6 -0.000000031 0.000000421 0.000000016 14 6 -0.000000025 0.000001091 -0.000002854 15 6 0.000000201 -0.000001074 -0.000001672 16 6 0.000000106 -0.000000789 -0.000000391 17 6 -0.000000276 0.000001985 0.000000317 18 6 0.000000214 -0.000001185 -0.000001476 19 6 0.000000060 -0.000000490 -0.000000504 20 6 -0.000000302 0.000002337 0.000000291 21 6 0.000000061 -0.000001864 0.000003869 22 6 0.000000421 -0.000002823 -0.000001888 23 6 -0.000000116 0.000001094 -0.000000141 24 6 0.000000086 -0.000000444 -0.000001168 25 6 -0.000000259 0.000000269 0.000005208 26 6 0.000000207 -0.000001350 -0.000001307 27 6 -0.000000131 0.000001232 -0.000000723 28 6 0.000000113 -0.000000620 -0.000001003 29 6 -0.000000235 0.000001991 -0.000000454 30 6 -0.000000120 0.000001054 -0.000000561 31 6 -0.000000169 0.000001836 -0.000000302 32 1 0.000000244 -0.000001357 -0.000002130 33 1 0.000000133 -0.000001500 0.000001434 34 1 0.000000263 -0.000002520 0.000000904 35 1 -0.000000152 0.000002077 -0.000002452 36 1 -0.000000082 0.000001574 -0.000002915 37 1 0.000000074 0.000000723 -0.000004108 38 1 -0.000000264 0.000001541 0.000001812 39 1 -0.000000380 0.000002946 0.000000654 40 1 0.000000213 -0.000001464 -0.000000809 41 1 -0.000000451 0.000003564 0.000000550 42 1 0.000000223 -0.000003054 0.000003480 43 1 0.000000546 -0.000003812 -0.000002024 44 1 -0.000000380 0.000001173 0.000006102 45 1 0.000000381 -0.000002648 -0.000001626 46 1 -0.000000211 0.000001940 -0.000000650 47 1 0.000000208 -0.000001328 -0.000001107 48 1 -0.000000393 0.000003283 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 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= 1.86D-11 DEPred=-1.17D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.17633810D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59954 0.40046 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65178 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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1.92710 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 0.00000 -0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 0.00000 2.12549 A64 2.08606 -0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 0.00000 -0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 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3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.406496D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562905 2 9 0 -3.569145 -1.141887 1.732316 3 9 0 -7.010470 -1.112026 -1.437620 4 8 0 -0.873477 0.289524 -1.258824 5 7 0 -2.130156 2.040755 0.730035 6 7 0 1.550131 -1.017928 0.230148 7 7 0 -1.822765 2.742863 -0.383039 8 7 0 -3.484060 3.761745 0.750025 9 7 0 8.660235 0.931263 -1.670425 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562555 0.256364 12 6 0 -1.437740 0.801624 1.025180 13 6 0 -3.038173 -0.457748 -0.476159 14 6 0 -0.805410 -2.514198 -0.940380 15 6 0 0.478306 -1.383660 0.866437 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519361 -0.243086 -1.770074 18 6 0 2.652040 -0.968858 1.055482 19 6 0 -5.304214 -1.134353 0.171263 20 6 0 -4.851055 -0.457121 -2.113407 21 6 0 -3.121534 2.659969 1.389435 22 6 0 2.404127 -1.316504 2.361229 23 6 0 -5.722504 -0.899728 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664987 3.762547 -0.327561 26 6 0 5.114083 -0.524607 1.273150 27 6 0 4.033022 -0.209938 -0.863091 28 6 0 6.325901 -0.140919 0.723252 29 6 0 5.239897 0.175387 -1.424870 30 6 0 6.396332 0.212358 -0.632987 31 6 0 7.644076 0.608570 -1.204823 32 1 0 -1.527242 -2.012061 1.021192 33 1 0 -0.379686 1.026513 1.181827 34 1 0 -1.858867 0.401622 1.947330 35 1 0 -0.152153 -2.101177 -1.710368 36 1 0 -1.796916 -2.678402 -1.369970 37 1 0 -0.404158 -3.480210 -0.623020 38 1 0 -1.071868 1.244835 -1.315719 39 1 0 -2.815575 0.094673 -2.522318 40 1 0 -5.989143 -1.481712 0.935500 41 1 0 -5.210968 -0.286993 -3.121827 42 1 0 -3.534970 2.283552 2.314775 43 1 0 3.087242 -1.361439 3.197303 44 1 0 -2.679223 4.528690 -1.090739 45 1 0 5.081680 -0.795725 2.323099 46 1 0 3.134183 -0.240079 -1.468340 47 1 0 7.219919 -0.113466 1.336942 48 1 0 5.293139 0.448514 -2.473442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076307 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811438 7 N 5.931099 4.755613 6.548633 2.772548 1.351436 8 N 7.156885 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862128 15.805069 9.564147 11.109713 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672957 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843441 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618299 25 C 7.073232 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717242 12.437770 6.551684 7.704223 27 C 4.977127 8.086879 11.095160 4.947706 6.751921 28 C 6.077595 9.996603 13.545154 7.479635 8.732963 29 C 6.294649 9.449987 12.317836 6.116693 7.901955 30 C 6.767109 10.331475 13.496065 7.297105 8.826203 31 C 8.191692 11.722935 14.757044 8.523697 10.066302 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934646 2.537647 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821159 4.586121 7.065071 3.851675 5.940613 38 H 5.208549 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755732 5.454049 42 H 5.867148 3.474775 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006412 6.396644 7.120232 4.610803 3.131536 45 H 4.433272 8.677881 12.667405 7.033621 7.911640 46 H 4.909590 7.482785 10.182103 4.047927 6.143967 47 H 6.775666 10.845177 14.532697 8.509021 9.614203 48 H 7.118505 9.937699 12.445361 6.287108 8.240316 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.715995 12.702523 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609078 10.452377 1.547258 13 C 4.676024 3.424879 4.416611 11.840962 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939251 2.577695 17 C 5.504636 3.703808 4.731893 12.236485 2.548745 18 C 1.377602 5.989165 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255444 14.236025 3.867907 20 C 6.839732 4.733351 5.278896 13.589657 3.844831 21 C 6.057666 2.198939 1.324455 12.294764 3.606645 22 C 2.315159 6.471173 7.940739 7.774675 4.816508 23 C 7.399733 5.388399 5.502330 14.508873 4.333005 24 C 2.454786 6.709722 8.604529 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750749 4.127450 26 C 3.746061 7.844691 9.621566 4.833155 6.830242 27 C 2.830684 6.575693 8.653493 4.833759 5.640887 28 C 4.880602 8.714404 10.557786 3.511179 7.934380 29 C 4.216333 7.586735 9.679853 3.511461 6.932316 30 C 5.073881 8.603458 10.589287 2.591980 7.984029 31 C 6.468447 9.739179 11.730275 1.163398 9.302862 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479693 2.160925 34 H 4.072481 3.303534 3.919849 11.136434 2.194391 35 H 2.799429 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768307 37 H 3.257295 6.387228 7.988551 10.135155 3.502384 38 H 3.792714 1.917766 4.052258 9.743612 1.934183 39 H 5.279521 3.546138 4.960092 11.537756 2.710504 40 H 7.586386 6.078180 5.814092 15.073737 4.730559 41 H 7.581719 5.306685 5.862228 14.000035 4.714273 42 H 6.411216 3.228129 2.153158 12.900912 4.016818 43 H 3.359273 7.332961 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910534 4.961049 45 H 4.111162 8.216821 9.829394 5.633541 7.108611 46 H 2.449312 5.886184 8.045923 5.652444 4.880034 47 H 5.847182 9.637794 11.398986 3.494314 8.904800 48 H 4.844581 7.763370 9.920054 3.495027 7.270866 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582763 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689302 8.338095 6.625600 4.732210 27 C 5.223746 5.875208 7.086109 5.359665 4.123700 28 C 7.366292 7.826472 9.445891 7.697773 5.979906 29 C 6.586619 7.140431 8.356277 6.634330 5.509398 30 C 7.548870 8.029286 9.459573 7.706729 6.310196 31 C 8.923278 9.353586 10.760038 9.011959 7.720580 32 H 1.094152 2.815112 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836589 8.595469 6.947033 4.864009 46 H 4.570771 5.310864 6.255381 4.579383 3.716536 47 H 8.305816 8.711466 10.422778 8.680760 6.876344 48 H 7.048974 7.594063 8.615174 6.951276 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309117 6.827449 4.543668 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912170 4.342337 7.250502 5.585156 5.076784 26 C 9.127201 9.158429 2.511253 10.494134 10.525079 27 C 8.140895 7.606721 2.482740 9.439725 8.975033 28 C 10.326640 10.156589 3.780624 11.685511 11.535638 29 C 9.462338 8.776040 3.762771 10.744363 10.134173 30 C 10.482936 9.991064 4.273865 11.805220 11.364134 31 C 11.829575 11.210136 5.702427 13.137336 12.573365 32 H 2.737796 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551250 3.846317 4.098240 5.569472 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953092 6.368146 5.533626 45 H 9.240655 9.541351 2.745902 10.611874 10.883770 46 H 7.390975 6.660383 2.670816 8.642602 8.014190 47 H 11.251055 11.180450 4.655795 12.619624 12.559116 48 H 9.810305 8.867536 4.630082 11.036477 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822906 2.538640 9.811931 0.000000 25 C 2.090977 7.663045 5.632905 7.946337 0.000000 26 C 8.830652 3.025703 11.106258 1.403773 9.025292 27 C 8.031059 3.778098 9.783532 1.403212 7.805816 28 C 9.876376 4.409680 12.213744 2.425948 9.857856 29 C 9.165532 4.960027 11.018932 2.426825 8.749800 30 C 10.033481 5.219238 12.179911 2.803774 9.736767 31 C 11.262183 6.624175 13.451615 4.232355 10.816374 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663228 3.871271 34 H 2.646830 4.614801 5.108140 6.064803 4.137726 35 H 6.410500 4.871158 5.727892 4.901403 6.527614 36 H 6.153628 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355805 7.593166 38 H 3.677171 5.671238 5.124640 5.634719 3.139006 39 H 4.687874 7.285996 3.372942 7.434719 4.277024 40 H 5.057940 8.515102 2.162728 9.989808 6.336211 41 H 5.779429 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945173 5.175637 8.212554 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480732 6.223411 8.507913 1.081489 45 H 8.950210 2.727994 11.343159 2.165823 9.370950 46 H 7.463990 4.044412 8.887649 2.147325 7.138121 47 H 10.707022 5.068364 13.198934 3.408810 10.747344 48 H 9.519405 5.902180 11.178825 3.409979 8.883659 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709274 5.018216 6.821883 6.252919 7.061927 34 H 7.066431 6.556435 8.293560 7.862275 8.651137 35 H 6.254614 4.670156 7.192378 5.859903 7.028218 36 H 7.706285 6.351254 8.763592 7.593673 8.719458 37 H 6.540797 5.517325 7.632627 6.772127 7.738334 38 H 6.935356 5.327396 7.797737 6.402657 7.570082 39 H 8.812977 7.053305 9.703392 8.130285 9.404395 40 H 11.149514 10.261390 12.389636 11.593475 12.598809 41 H 11.224035 9.516259 12.161633 10.597832 11.881628 42 H 9.152970 8.578510 10.278511 9.768705 10.564559 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584331 8.219529 10.304760 9.042973 10.060117 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381618 3.252018 0.000000 34 H 10.014231 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046031 2.473907 4.854752 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492481 39 H 10.554818 4.319097 4.530185 4.581185 3.546102 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028011 5.806057 6.602123 6.116136 5.556535 42 H 11.839096 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397667 5.926730 44 H 11.043136 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844873 5.869375 7.053087 6.735434 46 H 4.596605 5.573740 4.579838 6.083513 3.784478 47 H 2.676157 8.956404 7.686195 9.113849 8.220982 48 H 2.676175 8.048882 6.773184 8.408128 6.060893 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412316 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701337 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338895 3.663046 4.661386 7.154449 45 H 8.031084 6.780892 7.434450 9.307927 11.178511 46 H 5.501894 4.871639 4.463086 6.051657 9.516048 47 H 9.757539 8.561714 8.811091 10.753992 13.285802 48 H 7.827141 7.163667 6.518265 8.116578 11.943054 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610421 0.000000 44 H 5.807397 4.167790 9.291558 0.000000 45 H 11.655240 9.150337 2.249899 10.011758 0.000000 46 H 8.507513 8.072068 4.798736 7.528575 4.298429 47 H 13.207485 11.062074 4.700786 11.199833 2.451540 48 H 10.549770 10.209305 6.348170 9.061913 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365386508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3173. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3388 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000565 -0.000003083 -0.000002100 2 9 0.000000299 -0.000002330 -0.000000763 3 9 -0.000000231 0.000001396 -0.000000217 4 8 -0.000000214 0.000001511 0.000000613 5 7 0.000000072 -0.000001010 0.000002896 6 7 0.000000147 -0.000000171 -0.000001484 7 7 -0.000000300 0.000000209 0.000003968 8 7 -0.000000109 -0.000001001 0.000005147 9 7 -0.000000278 0.000002456 -0.000000040 10 6 -0.000000101 0.000000056 0.000000118 11 6 0.000000045 -0.000000351 -0.000001743 12 6 0.000000043 -0.000001241 0.000001313 13 6 -0.000000100 0.000000398 -0.000000061 14 6 -0.000000037 0.000001081 -0.000002860 15 6 0.000000137 -0.000001150 -0.000001585 16 6 0.000000235 -0.000000749 -0.000000457 17 6 -0.000000192 0.000001969 0.000000464 18 6 0.000000172 -0.000001230 -0.000001255 19 6 0.000000054 -0.000000506 -0.000000455 20 6 -0.000000263 0.000002356 0.000000261 21 6 0.000000265 -0.000002065 0.000003810 22 6 0.000000383 -0.000002851 -0.000001904 23 6 -0.000000091 0.000001102 -0.000000147 24 6 0.000000031 -0.000000454 -0.000001162 25 6 -0.000000247 0.000000351 0.000005147 26 6 0.000000343 -0.000001320 -0.000001270 27 6 -0.000000073 0.000001264 -0.000000868 28 6 0.000000151 -0.000000534 -0.000001234 29 6 -0.000000017 0.000001989 -0.000000362 30 6 -0.000000045 0.000001073 -0.000000569 31 6 -0.000000462 0.000001748 -0.000000176 32 1 0.000000265 -0.000001364 -0.000002126 33 1 0.000000132 -0.000001510 0.000001442 34 1 0.000000289 -0.000002515 0.000000880 35 1 -0.000000146 0.000002080 -0.000002456 36 1 -0.000000073 0.000001576 -0.000002910 37 1 0.000000083 0.000000710 -0.000004105 38 1 -0.000000241 0.000001525 0.000001788 39 1 -0.000000407 0.000002936 0.000000654 40 1 0.000000198 -0.000001471 -0.000000800 41 1 -0.000000462 0.000003567 0.000000540 42 1 0.000000213 -0.000003042 0.000003491 43 1 0.000000509 -0.000003816 -0.000002061 44 1 -0.000000390 0.000001199 0.000006088 45 1 0.000000371 -0.000002631 -0.000001587 46 1 -0.000000245 0.000001912 -0.000000658 47 1 0.000000143 -0.000001316 -0.000001104 48 1 -0.000000420 0.000003247 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001648 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 0.000000042 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= 1.73D-11 DEPred=-2.41D-12 R=-7.18D+00 Trust test=-7.18D+00 RLast= 3.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.84503950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36377 0.63623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 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=-3.406604D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715052 2.562903 2 9 0 -3.569144 -1.141888 1.732316 3 9 0 -7.010471 -1.112023 -1.437618 4 8 0 -0.873477 0.289524 -1.258825 5 7 0 -2.130154 2.040754 0.730036 6 7 0 1.550130 -1.017928 0.230147 7 7 0 -1.822765 2.742862 -0.383039 8 7 0 -3.484057 3.761745 0.750028 9 7 0 8.660235 0.931266 -1.670422 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562556 0.256362 12 6 0 -1.437739 0.801623 1.025180 13 6 0 -3.038174 -0.457748 -0.476159 14 6 0 -0.805410 -2.514198 -0.940383 15 6 0 0.478306 -1.383661 0.866435 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519362 -0.243085 -1.770074 18 6 0 2.652039 -0.968859 1.055481 19 6 0 -5.304214 -1.134352 0.171264 20 6 0 -4.851056 -0.457120 -2.113406 21 6 0 -3.121530 2.659969 1.389437 22 6 0 2.404127 -1.316508 2.361227 23 6 0 -5.722505 -0.899726 -1.130314 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664986 3.762547 -0.327559 26 6 0 5.114080 -0.524597 1.273153 27 6 0 4.033024 -0.209948 -0.863094 28 6 0 6.325898 -0.140909 0.723255 29 6 0 5.239899 0.175378 -1.424871 30 6 0 6.396332 0.212359 -0.632986 31 6 0 7.644075 0.608571 -1.204821 32 1 0 -1.527243 -2.012063 1.021190 33 1 0 -0.379684 1.026511 1.181826 34 1 0 -1.858865 0.401620 1.947330 35 1 0 -0.152154 -2.101177 -1.710371 36 1 0 -1.796917 -2.678402 -1.369973 37 1 0 -0.404159 -3.480210 -0.623024 38 1 0 -1.071869 1.244835 -1.315720 39 1 0 -2.815576 0.094674 -2.522318 40 1 0 -5.989143 -1.481710 0.935501 41 1 0 -5.210970 -0.286991 -3.121825 42 1 0 -3.534966 2.283552 2.314779 43 1 0 3.087242 -1.361445 3.197301 44 1 0 -2.679223 4.528690 -1.090736 45 1 0 5.081675 -0.795707 2.323104 46 1 0 3.134187 -0.240097 -1.468344 47 1 0 7.219914 -0.113447 1.336948 48 1 0 5.293143 0.448498 -2.473446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076307 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130549 4.811437 7 N 5.931100 4.755612 6.548632 2.772548 1.351436 8 N 7.156885 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862127 15.805071 9.564147 11.109710 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672958 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843441 6.110976 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140700 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141069 5.200819 6.618297 25 C 7.073233 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717240 12.437769 6.551683 7.704215 27 C 4.977127 8.086881 11.095162 4.947710 6.751925 28 C 6.077595 9.996601 13.545154 7.479634 8.732956 29 C 6.294650 9.449988 12.317839 6.116696 7.901958 30 C 6.767109 10.331474 13.496066 7.297105 8.826201 31 C 8.191692 11.722934 14.757045 8.523697 10.066300 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271531 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347286 3.356036 2.059651 35 H 4.384790 4.944507 6.934647 2.537646 5.198429 36 H 4.784300 3.889199 5.444196 3.110253 5.176052 37 H 3.821158 4.586122 7.065072 3.851674 5.940613 38 H 5.208550 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867147 3.474775 6.139182 4.881630 2.131632 43 H 2.446142 6.819227 11.113438 6.186279 6.699521 44 H 8.006413 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677877 12.667403 7.033618 7.911628 46 H 4.909591 7.482788 10.182107 4.047934 6.143977 47 H 6.775666 10.845173 14.532695 8.509019 9.614193 48 H 7.118505 9.937701 12.445365 6.287113 8.240323 6 7 8 9 10 6 N 0.000000 7 N 5.088808 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613482 10.715994 12.702520 0.000000 10 C 3.235605 2.974554 4.501469 10.398349 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587507 2.428937 3.609079 10.452375 1.547258 13 C 4.676024 3.424879 4.416612 11.840962 1.535096 14 C 3.026142 5.383524 7.029943 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317709 4.702752 12.939251 2.577695 17 C 5.504636 3.703807 4.731894 12.236486 2.548745 18 C 1.377602 5.989165 7.753941 6.865816 4.444512 19 C 6.855586 5.240279 5.255445 14.236025 3.867907 20 C 6.839732 4.733350 5.278897 13.589659 3.844831 21 C 6.057664 2.198939 1.324455 12.294761 3.606646 22 C 2.315159 6.471174 7.940738 7.774675 4.816508 23 C 7.399733 5.388398 5.502330 14.508874 4.333005 24 C 2.454786 6.709721 8.604527 5.395753 5.557208 25 C 6.397748 1.323696 1.353540 11.750747 4.127450 26 C 3.746061 7.844685 9.621556 4.833154 6.830240 27 C 2.830684 6.575699 8.653498 4.833759 5.640890 28 C 4.880602 8.714398 10.557777 3.511179 7.934378 29 C 4.216333 7.586740 9.679857 3.511460 6.932318 30 C 5.073881 8.603457 10.589285 2.591979 7.984028 31 C 6.468447 9.739178 11.730272 1.163398 9.302862 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734437 4.159938 9.479690 2.160925 34 H 4.072479 3.303534 3.919849 11.136432 2.194391 35 H 2.799430 5.293153 7.178370 9.319630 2.833892 36 H 4.064515 5.510427 6.986869 11.066706 2.768307 37 H 3.257296 6.387227 7.988552 10.135156 3.502384 38 H 3.792714 1.917765 4.052259 9.743612 1.934183 39 H 5.279521 3.546137 4.960093 11.537758 2.710504 40 H 7.586386 6.078179 5.814093 15.073737 4.730559 41 H 7.581719 5.306684 5.862230 14.000037 4.714273 42 H 6.411214 3.228129 2.153158 12.900907 4.016819 43 H 3.359273 7.332963 8.684365 7.746580 5.836443 44 H 7.099094 2.103221 2.150437 11.910533 4.961049 45 H 4.111163 8.216811 9.829380 5.633541 7.108607 46 H 2.449312 5.886197 8.045935 5.652444 4.880039 47 H 5.847182 9.637785 11.398973 3.494313 8.904797 48 H 4.844581 7.763380 9.920063 3.495027 7.270869 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582761 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689296 8.338093 6.625603 4.732210 27 C 5.223746 5.875211 7.086111 5.359663 4.123700 28 C 7.366292 7.826467 9.445889 7.697776 5.979906 29 C 6.586619 7.140433 8.356279 6.634329 5.509398 30 C 7.548871 8.029284 9.459573 7.706730 6.310196 31 C 8.923278 9.353584 10.760039 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577702 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362572 6.836580 8.595466 6.947038 4.864009 46 H 4.570771 5.310871 6.255385 4.579379 3.716537 47 H 8.305816 8.711458 10.422776 8.680764 6.876344 48 H 7.048974 7.594067 8.615177 6.951274 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827447 4.543669 4.997740 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809669 1.470285 9.275878 9.177870 25 C 4.912169 4.342337 7.250501 5.585156 5.076784 26 C 9.127199 9.158428 2.511254 10.494133 10.525078 27 C 8.140897 7.606724 2.482740 9.439727 8.975035 28 C 10.326638 10.156588 3.780624 11.685510 11.535638 29 C 9.462340 8.776043 3.762771 10.744365 10.134175 30 C 10.482936 9.991065 4.273865 11.805220 11.364135 31 C 11.829575 11.210137 5.702427 13.137336 12.573366 32 H 2.737796 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569473 4.994501 36 H 3.348455 3.009595 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803140 7.102326 4.405333 5.371423 43 H 7.581392 8.341028 2.220567 8.923285 9.593643 44 H 5.798491 4.892563 7.953091 6.368145 5.533626 45 H 9.240651 9.541348 2.745902 10.611871 10.883768 46 H 7.390979 6.660388 2.670816 8.642606 8.014194 47 H 11.251052 11.180449 4.655795 12.619622 12.559115 48 H 9.810307 8.867540 4.630082 11.036480 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822904 2.538640 9.811932 0.000000 25 C 2.090977 7.663046 5.632905 7.946336 0.000000 26 C 8.830643 3.025703 11.106257 1.403773 9.025284 27 C 8.031063 3.778099 9.783535 1.403212 7.805822 28 C 9.876367 4.409680 12.213744 2.425948 9.857849 29 C 9.165535 4.960028 11.018934 2.426825 8.749805 30 C 10.033478 5.219238 12.179912 2.803774 9.736765 31 C 11.262179 6.624175 13.451616 4.232355 10.816372 32 H 4.950277 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824961 6.132056 4.663226 3.871271 34 H 2.646829 4.614799 5.108141 6.064800 4.137726 35 H 6.410500 4.871158 5.727893 4.901404 6.527614 36 H 6.153629 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633986 5.933047 5.355806 7.593166 38 H 3.677171 5.671240 5.124639 5.634719 3.139006 39 H 4.687875 7.285996 3.372942 7.434720 4.277024 40 H 5.057940 8.515101 2.162728 9.989808 6.336211 41 H 5.779431 9.439993 2.145514 9.850579 5.539740 42 H 1.081145 6.945171 5.175639 8.212551 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471603 44 H 3.136721 8.480733 6.223410 8.507912 1.081489 45 H 8.950196 2.727994 11.343157 2.165823 9.370936 46 H 7.464000 4.044412 8.887652 2.147325 7.138134 47 H 10.707010 5.068364 13.198932 3.408810 10.747333 48 H 9.519412 5.902180 11.178829 3.409979 8.883669 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709266 5.018219 6.821876 6.252921 7.061924 34 H 7.066425 6.556437 8.293555 7.862276 8.651134 35 H 6.254617 4.670155 7.192381 5.859902 7.028220 36 H 7.706288 6.351252 8.763595 7.593672 8.719459 37 H 6.540802 5.517322 7.632632 6.772125 7.738335 38 H 6.935353 5.327401 7.797735 6.402661 7.570083 39 H 8.812976 7.053308 9.703391 8.130289 9.404396 40 H 11.149513 10.261392 12.389634 11.593476 12.598809 41 H 11.224034 9.516261 12.161633 10.597835 11.881629 42 H 9.152960 8.578513 10.278501 9.768707 10.564555 43 H 2.917316 4.325189 4.254352 5.325433 5.300758 44 H 9.584323 8.219536 10.304753 9.042979 10.060116 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381616 3.252018 0.000000 34 H 10.014228 2.606449 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046032 2.473906 4.854752 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492480 39 H 10.554819 4.319096 4.530185 4.581186 3.546102 40 H 13.957611 4.494126 6.149624 4.650798 6.438541 41 H 13.028013 5.806057 6.602123 6.116136 5.556536 42 H 11.839092 4.914939 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667339 5.397666 5.926730 44 H 11.043135 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869364 7.053077 6.735439 46 H 4.596604 5.573740 4.579846 6.083519 3.784473 47 H 2.676157 8.956405 7.686186 9.113841 8.220986 48 H 2.676175 8.048882 6.773189 8.408132 6.060890 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357818 4.701339 43 H 6.815377 5.592309 6.667702 8.347310 9.354729 44 H 7.266265 8.338894 3.663046 4.661386 7.154448 45 H 8.031089 6.780900 7.434444 9.307925 11.178508 46 H 5.501890 4.871632 4.463096 6.051663 9.516051 47 H 9.757543 8.561721 8.811086 10.753990 13.285800 48 H 7.827139 7.163662 6.518272 8.116583 11.943057 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610419 0.000000 44 H 5.807396 4.167790 9.291560 0.000000 45 H 11.655239 9.150322 2.249898 10.011745 0.000000 46 H 8.507517 8.072077 4.798736 7.528589 4.298429 47 H 13.207484 11.062061 4.700786 11.199821 2.451540 48 H 10.549774 10.209311 6.348170 9.061925 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365461085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3132 329. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000403 -0.000003164 -0.000002113 2 9 0.000000321 -0.000002329 -0.000000752 3 9 -0.000000127 0.000001412 -0.000000197 4 8 -0.000000202 0.000001461 0.000000594 5 7 -0.000000022 -0.000001012 0.000002961 6 7 0.000000027 -0.000000277 -0.000001298 7 7 -0.000000129 0.000000439 0.000003642 8 7 -0.000000041 -0.000001189 0.000005313 9 7 -0.000000303 0.000002444 -0.000000033 10 6 0.000000045 0.000000066 0.000000083 11 6 0.000000153 -0.000000394 -0.000001636 12 6 0.000000152 -0.000001426 0.000001324 13 6 -0.000000011 0.000000430 0.000000046 14 6 -0.000000010 0.000001104 -0.000002857 15 6 0.000000235 -0.000001029 -0.000001710 16 6 0.000000037 -0.000000807 -0.000000368 17 6 -0.000000291 0.000001994 0.000000269 18 6 0.000000235 -0.000001163 -0.000001601 19 6 0.000000083 -0.000000484 -0.000000518 20 6 -0.000000322 0.000002334 0.000000291 21 6 -0.000000042 -0.000001802 0.000003919 22 6 0.000000430 -0.000002806 -0.000001846 23 6 -0.000000136 0.000001083 -0.000000116 24 6 0.000000137 -0.000000429 -0.000001174 25 6 -0.000000225 0.000000200 0.000005162 26 6 0.000000133 -0.000001356 -0.000001315 27 6 -0.000000149 0.000001211 -0.000000680 28 6 0.000000084 -0.000000649 -0.000000875 29 6 -0.000000343 0.000001972 -0.000000505 30 6 -0.000000127 0.000001061 -0.000000587 31 6 -0.000000074 0.000001873 -0.000000340 32 1 0.000000241 -0.000001353 -0.000002136 33 1 0.000000120 -0.000001490 0.000001433 34 1 0.000000260 -0.000002509 0.000000892 35 1 -0.000000164 0.000002068 -0.000002442 36 1 -0.000000082 0.000001573 -0.000002915 37 1 0.000000068 0.000000731 -0.000004111 38 1 -0.000000271 0.000001559 0.000001820 39 1 -0.000000369 0.000002950 0.000000651 40 1 0.000000222 -0.000001462 -0.000000818 41 1 -0.000000450 0.000003568 0.000000544 42 1 0.000000249 -0.000003043 0.000003431 43 1 0.000000566 -0.000003810 -0.000001993 44 1 -0.000000378 0.000001185 0.000006089 45 1 0.000000394 -0.000002639 -0.000001642 46 1 -0.000000186 0.000001943 -0.000000642 47 1 0.000000238 -0.000001324 -0.000001101 48 1 -0.000000380 0.000003288 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001649 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 0.000000024 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= -3.50D-11 DEPred=-3.41D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.10676332D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78040 0.21960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 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1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 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2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 -0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 -0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 -0.00000 0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 -0.00000 0.00000 0.00000 3.12089 D3 -0.00374 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 -0.00000 -0.00000 -0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 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0.00313 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11639 0.00000 0.00000 0.00000 0.00000 -3.11638 D90 0.02558 0.00000 0.00000 0.00000 0.00000 0.02558 D91 0.02445 0.00000 0.00000 0.00000 0.00000 0.02445 D92 -3.11678 0.00000 0.00000 0.00000 0.00000 -3.11677 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 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0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.060283D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715047 2.562905 2 9 0 -3.569145 -1.141889 1.732315 3 9 0 -7.010470 -1.112026 -1.437621 4 8 0 -0.873477 0.289526 -1.258823 5 7 0 -2.130157 2.040754 0.730038 6 7 0 1.550131 -1.017927 0.230147 7 7 0 -1.822767 2.742864 -0.383036 8 7 0 -3.484063 3.761743 0.750029 9 7 0 8.660237 0.931258 -1.670426 10 6 0 -1.561191 -0.210096 -0.138944 11 6 0 -0.886811 -1.562555 0.256363 12 6 0 -1.437741 0.801624 1.025182 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805409 -2.514196 -0.940382 15 6 0 0.478306 -1.383659 0.866436 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519361 -0.243084 -1.770074 18 6 0 2.652040 -0.968857 1.055482 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851054 -0.457120 -2.113407 21 6 0 -3.121535 2.659967 1.389438 22 6 0 2.404127 -1.316503 2.361228 23 6 0 -5.722503 -0.899727 -1.130316 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664990 3.762547 -0.327557 26 6 0 5.114082 -0.524598 1.273152 27 6 0 4.033025 -0.209947 -0.863094 28 6 0 6.325900 -0.140912 0.723253 29 6 0 5.239900 0.175377 -1.424872 30 6 0 6.396333 0.212356 -0.632988 31 6 0 7.644077 0.608566 -1.204824 32 1 0 -1.527242 -2.012061 1.021191 33 1 0 -0.379687 1.026513 1.181829 34 1 0 -1.858867 0.401620 1.947331 35 1 0 -0.152153 -2.101174 -1.710370 36 1 0 -1.796915 -2.678401 -1.369972 37 1 0 -0.404157 -3.480208 -0.623023 38 1 0 -1.071869 1.244837 -1.315717 39 1 0 -2.815575 0.094676 -2.522317 40 1 0 -5.989142 -1.481713 0.935498 41 1 0 -5.210968 -0.286991 -3.121827 42 1 0 -3.534971 2.283549 2.314778 43 1 0 3.087242 -1.361438 3.197302 44 1 0 -2.679226 4.528691 -1.090734 45 1 0 5.081677 -0.795709 2.323103 46 1 0 3.134188 -0.240094 -1.468344 47 1 0 7.219916 -0.113453 1.336946 48 1 0 5.293144 0.448497 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076305 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130550 4.811439 7 N 5.931098 4.755613 6.548632 2.772548 1.351436 8 N 7.156883 5.001773 6.401171 4.786119 2.189809 9 N 9.352730 12.862129 15.805071 9.564148 11.109717 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672956 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959654 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200819 6.618300 25 C 7.073230 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717242 12.437769 6.551683 7.704220 27 C 4.977127 8.086882 11.095161 4.947710 6.751929 28 C 6.077595 9.996603 13.545154 7.479634 8.732962 29 C 6.294650 9.449990 12.317838 6.116697 7.901963 30 C 6.767109 10.331476 13.496065 7.297106 8.826206 31 C 8.191692 11.722936 14.757045 8.523698 10.066306 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416542 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944506 6.934646 2.537647 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821160 4.586121 7.065071 3.851675 5.940613 38 H 5.208548 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867146 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186277 6.699520 44 H 8.006410 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677879 12.667403 7.033618 7.911633 46 H 4.909591 7.482788 10.182106 4.047934 6.143979 47 H 6.775666 10.845176 14.532696 8.509020 9.614199 48 H 7.118505 9.937703 12.445364 6.287114 8.240328 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716000 12.702529 0.000000 10 C 3.235606 2.974555 4.501468 10.398351 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587510 2.428937 3.609078 10.452380 1.547258 13 C 4.676025 3.424879 4.416611 11.840963 1.535096 14 C 3.026141 5.383524 7.029942 10.099632 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317709 4.702751 12.939253 2.577695 17 C 5.504636 3.703807 4.731892 12.236487 2.548745 18 C 1.377602 5.989166 7.753943 6.865817 4.444512 19 C 6.855587 5.240280 5.255444 14.236027 3.867907 20 C 6.839732 4.733350 5.278895 13.589659 3.844831 21 C 6.057667 2.198939 1.324455 12.294769 3.606645 22 C 2.315159 6.471173 7.940738 7.774675 4.816507 23 C 7.399733 5.388399 5.502329 14.508875 4.333005 24 C 2.454786 6.709723 8.604531 5.395753 5.557208 25 C 6.397751 1.323696 1.353540 11.750755 4.127450 26 C 3.746061 7.844689 9.621562 4.833155 6.830241 27 C 2.830684 6.575702 8.653502 4.833759 5.640891 28 C 4.880602 8.714403 10.557784 3.511179 7.934379 29 C 4.216333 7.586744 9.679863 3.511461 6.932319 30 C 5.073881 8.603462 10.589292 2.591979 7.984030 31 C 6.468447 9.739184 11.730280 1.163398 9.302864 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968102 2.734437 4.159938 9.479696 2.160925 34 H 4.072482 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293153 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986868 11.066704 2.768307 37 H 3.257294 6.387228 7.988551 10.135153 3.502384 38 H 3.792715 1.917766 4.052259 9.743615 1.934183 39 H 5.279521 3.546137 4.960091 11.537758 2.710504 40 H 7.586387 6.078180 5.814092 15.073738 4.730559 41 H 7.581719 5.306684 5.862228 14.000036 4.714273 42 H 6.411217 3.228129 2.153158 12.900916 4.016818 43 H 3.359273 7.332961 8.684364 7.746580 5.836442 44 H 7.099096 2.103221 2.150437 11.910541 4.961049 45 H 4.111163 8.216814 9.829386 5.633541 7.108608 46 H 2.449313 5.886199 8.045938 5.652444 4.880039 47 H 5.847182 9.637790 11.398981 3.494314 8.904798 48 H 4.844581 7.763384 9.920068 3.495027 7.270871 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586004 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582764 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689300 8.338094 6.625602 4.732210 27 C 5.223746 5.875214 7.086111 5.359662 4.123700 28 C 7.366292 7.826471 9.445890 7.697774 5.979906 29 C 6.586619 7.140437 8.356279 6.634327 5.509398 30 C 7.548870 8.029289 9.459574 7.706729 6.310196 31 C 8.923278 9.353588 10.760040 9.011958 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836584 8.595467 6.947036 4.864009 46 H 4.570771 5.310873 6.255385 4.579378 3.716537 47 H 8.305816 8.711463 10.422777 8.680762 6.876344 48 H 7.048975 7.594071 8.615178 6.951272 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997738 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275879 9.177870 25 C 4.912169 4.342337 7.250503 5.585155 5.076783 26 C 9.127200 9.158428 2.511253 10.494134 10.525078 27 C 8.140897 7.606724 2.482740 9.439727 8.975035 28 C 10.326640 10.156588 3.780624 11.685511 11.535638 29 C 9.462341 8.776043 3.762771 10.744365 10.134175 30 C 10.482937 9.991065 4.273865 11.805221 11.364135 31 C 11.829576 11.210137 5.702428 13.137337 12.573366 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846317 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102330 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953092 6.368145 5.533625 45 H 9.240653 9.541349 2.745902 10.611872 10.883768 46 H 7.390979 6.660387 2.670816 8.642605 8.014193 47 H 11.251054 11.180449 4.655795 12.619623 12.559115 48 H 9.810308 8.867540 4.630082 11.036480 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822908 2.538640 9.811932 0.000000 25 C 2.090977 7.663045 5.632905 7.946339 0.000000 26 C 8.830649 3.025703 11.106257 1.403773 9.025289 27 C 8.031067 3.778099 9.783534 1.403212 7.805826 28 C 9.876374 4.409680 12.213744 2.425948 9.857855 29 C 9.165541 4.960027 11.018934 2.426825 8.749810 30 C 10.033485 5.219238 12.179912 2.803774 9.736771 31 C 11.262187 6.624175 13.451616 4.232355 10.816379 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824960 6.132056 4.663229 3.871271 34 H 2.646829 4.614800 5.108140 6.064804 4.137726 35 H 6.410500 4.871159 5.727891 4.901403 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633987 5.933046 5.355804 7.593166 38 H 3.677171 5.671238 5.124639 5.634720 3.139006 39 H 4.687874 7.285996 3.372942 7.434719 4.277023 40 H 5.057939 8.515102 2.162728 9.989808 6.336211 41 H 5.779429 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945172 5.175637 8.212556 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471601 44 H 3.136721 8.480732 6.223410 8.507915 1.081489 45 H 8.950202 2.727994 11.343158 2.165823 9.370941 46 H 7.464003 4.044412 8.887652 2.147325 7.138137 47 H 10.707018 5.068364 13.198933 3.408810 10.747340 48 H 9.519418 5.902180 11.178828 3.409979 8.883674 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709271 5.018223 6.821881 6.252926 7.061930 34 H 7.066429 6.556440 8.293559 7.862280 8.651139 35 H 6.254616 4.670154 7.192380 5.859901 7.028218 36 H 7.706286 6.351251 8.763593 7.593671 8.719458 37 H 6.540800 5.517320 7.632629 6.772122 7.738332 38 H 6.935354 5.327402 7.797736 6.402663 7.570085 39 H 8.812976 7.053307 9.703391 8.130288 9.404396 40 H 11.149514 10.261392 12.389635 11.593476 12.598810 41 H 11.224034 9.516260 12.161632 10.597834 11.881628 42 H 9.152966 8.578518 10.278509 9.768713 10.564562 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584328 8.219540 10.304758 9.042984 10.060122 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381621 3.252018 0.000000 34 H 10.014233 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739843 4.034339 2.600869 3.460905 3.492481 39 H 10.554819 4.319097 4.530185 4.581185 3.546101 40 H 13.957612 4.494126 6.149624 4.650798 6.438540 41 H 13.028012 5.806057 6.602122 6.116136 5.556535 42 H 11.839101 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397667 5.926730 44 H 11.043143 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844873 5.869369 7.053081 6.735437 46 H 4.596605 5.573740 4.579849 6.083521 3.784472 47 H 2.676157 8.956405 7.686192 9.113846 8.220984 48 H 2.676175 8.048882 6.773194 8.408136 6.060889 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357816 4.701337 43 H 6.815378 5.592310 6.667700 8.347309 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154448 45 H 8.031087 6.780897 7.434445 9.307925 11.178510 46 H 5.501890 4.871631 4.463096 6.051661 9.516051 47 H 9.757541 8.561717 8.811088 10.753991 13.285801 48 H 7.827138 7.163660 6.518274 8.116582 11.943057 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610420 0.000000 44 H 5.807396 4.167790 9.291557 0.000000 45 H 11.655238 9.150329 2.249898 10.011750 0.000000 46 H 8.507515 8.072080 4.798736 7.528591 4.298429 47 H 13.207484 11.062069 4.700786 11.199828 2.451540 48 H 10.549773 10.209316 6.348170 9.061930 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364965920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1314 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2403 954. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000395 -0.000003154 -0.000002116 2 9 0.000000320 -0.000002327 -0.000000748 3 9 -0.000000130 0.000001414 -0.000000197 4 8 -0.000000198 0.000001465 0.000000600 5 7 0.000000005 -0.000001074 0.000003015 6 7 -0.000000009 -0.000000262 -0.000001265 7 7 -0.000000169 0.000000438 0.000003634 8 7 -0.000000025 -0.000001188 0.000005284 9 7 -0.000000292 0.000002453 -0.000000037 10 6 0.000000043 0.000000046 0.000000096 11 6 0.000000160 -0.000000386 -0.000001627 12 6 0.000000161 -0.000001444 0.000001322 13 6 -0.000000011 0.000000432 0.000000043 14 6 -0.000000013 0.000001108 -0.000002851 15 6 0.000000259 -0.000001040 -0.000001739 16 6 0.000000033 -0.000000810 -0.000000376 17 6 -0.000000290 0.000001992 0.000000275 18 6 0.000000228 -0.000001158 -0.000001628 19 6 0.000000079 -0.000000479 -0.000000525 20 6 -0.000000328 0.000002332 0.000000293 21 6 -0.000000026 -0.000001759 0.000003868 22 6 0.000000446 -0.000002819 -0.000001838 23 6 -0.000000132 0.000001084 -0.000000111 24 6 0.000000130 -0.000000434 -0.000001175 25 6 -0.000000249 0.000000246 0.000005180 26 6 0.000000143 -0.000001353 -0.000001325 27 6 -0.000000128 0.000001215 -0.000000688 28 6 0.000000101 -0.000000629 -0.000000931 29 6 -0.000000299 0.000001972 -0.000000480 30 6 -0.000000105 0.000001069 -0.000000593 31 6 -0.000000166 0.000001839 -0.000000299 32 1 0.000000244 -0.000001352 -0.000002143 33 1 0.000000117 -0.000001484 0.000001433 34 1 0.000000262 -0.000002504 0.000000890 35 1 -0.000000163 0.000002066 -0.000002445 36 1 -0.000000084 0.000001571 -0.000002918 37 1 0.000000069 0.000000727 -0.000004113 38 1 -0.000000268 0.000001559 0.000001814 39 1 -0.000000370 0.000002946 0.000000649 40 1 0.000000220 -0.000001461 -0.000000816 41 1 -0.000000447 0.000003567 0.000000543 42 1 0.000000254 -0.000003052 0.000003443 43 1 0.000000566 -0.000003819 -0.000001984 44 1 -0.000000380 0.000001179 0.000006093 45 1 0.000000400 -0.000002634 -0.000001625 46 1 -0.000000192 0.000001935 -0.000000645 47 1 0.000000221 -0.000001316 -0.000001105 48 1 -0.000000381 0.000003281 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000021 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 Trust test= 0.00D+00 RLast= 8.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.08681324D-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= 5.36437098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.645425D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715057 2.562901 2 9 0 -3.569144 -1.141885 1.732317 3 9 0 -7.010473 -1.112020 -1.437614 4 8 0 -0.873477 0.289521 -1.258826 5 7 0 -2.130152 2.040754 0.730035 6 7 0 1.550130 -1.017929 0.230146 7 7 0 -1.822764 2.742861 -0.383041 8 7 0 -3.484054 3.761745 0.750028 9 7 0 8.660233 0.931272 -1.670419 10 6 0 -1.561190 -0.210099 -0.138946 11 6 0 -0.886812 -1.562558 0.256361 12 6 0 -1.437737 0.801622 1.025178 13 6 0 -3.038174 -0.457748 -0.476159 14 6 0 -0.805411 -2.514200 -0.940384 15 6 0 0.478305 -1.383664 0.866434 16 6 0 -3.968969 -0.907073 0.462170 17 6 0 -3.519362 -0.243086 -1.770073 18 6 0 2.652039 -0.968861 1.055481 19 6 0 -5.304215 -1.134348 0.171266 20 6 0 -4.851057 -0.457119 -2.113404 21 6 0 -3.121527 2.659969 1.389437 22 6 0 2.404126 -1.316512 2.361226 23 6 0 -5.722506 -0.899723 -1.130311 24 6 0 3.948663 -0.565586 0.491678 25 6 0 -2.664984 3.762546 -0.327560 26 6 0 5.114079 -0.524595 1.273154 27 6 0 4.033024 -0.209948 -0.863094 28 6 0 6.325897 -0.140905 0.723257 29 6 0 5.239899 0.175379 -1.424871 30 6 0 6.396330 0.212363 -0.632985 31 6 0 7.644074 0.608576 -1.204819 32 1 0 -1.527243 -2.012064 1.021189 33 1 0 -0.379682 1.026510 1.181823 34 1 0 -1.858862 0.401620 1.947329 35 1 0 -0.152155 -2.101179 -1.710372 36 1 0 -1.796918 -2.678403 -1.369974 37 1 0 -0.404161 -3.480212 -0.623025 38 1 0 -1.071869 1.244833 -1.315722 39 1 0 -2.815577 0.094672 -2.522319 40 1 0 -5.989143 -1.481705 0.935504 41 1 0 -5.210971 -0.286991 -3.121824 42 1 0 -3.534961 2.283553 2.314779 43 1 0 3.087242 -1.361450 3.197300 44 1 0 -2.679222 4.528689 -1.090738 45 1 0 5.081673 -0.795705 2.323105 46 1 0 3.134188 -0.240099 -1.468345 47 1 0 7.219912 -0.113442 1.336951 48 1 0 5.293143 0.448499 -2.473445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611312 4.273463 6.297539 0.000000 5 N 5.076309 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811435 7 N 5.931103 4.755611 6.548630 2.772548 1.351436 8 N 7.156886 5.001772 6.401171 4.786120 2.189809 9 N 9.352730 12.862125 15.805071 9.564146 11.109705 10 C 3.861735 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672959 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979988 4.401001 5.659774 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140701 5.872963 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641251 11.141069 5.200818 6.618294 25 C 7.073235 5.395743 6.623962 4.017294 2.090244 26 C 4.702503 8.717237 12.437768 6.551682 7.704211 27 C 4.977127 8.086880 11.095163 4.947710 6.751922 28 C 6.077594 9.996599 13.545153 7.479633 8.732951 29 C 6.294650 9.449987 12.317839 6.116696 7.901955 30 C 6.767109 10.331472 13.496066 7.297105 8.826196 31 C 8.191692 11.722933 14.757046 8.523696 10.066295 32 H 2.767191 2.330724 6.076315 3.305023 4.107749 33 H 3.271534 3.895850 7.443262 2.596874 2.072908 34 H 3.416544 2.313806 6.347286 3.356036 2.059651 35 H 4.384790 4.944509 6.934649 2.537646 5.198429 36 H 4.784299 3.889201 5.444197 3.110252 5.176052 37 H 3.821157 4.586124 7.065073 3.851674 5.940613 38 H 5.208552 4.606881 6.390354 0.977352 2.436919 39 H 6.469774 4.494315 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360948 5.195107 2.599123 4.755731 5.454050 42 H 5.867147 3.474774 6.139182 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186280 6.699521 44 H 8.006415 6.396641 7.120228 4.610804 3.131536 45 H 4.433271 8.677874 12.667402 7.033617 7.911624 46 H 4.909591 7.482787 10.182108 4.047934 6.143975 47 H 6.775666 10.845171 14.532695 8.509018 9.614187 48 H 7.118505 9.937701 12.445366 6.287112 8.240320 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961219 2.254297 0.000000 9 N 7.613482 10.715989 12.702513 0.000000 10 C 3.235604 2.974555 4.501469 10.398348 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587505 2.428937 3.609079 10.452371 1.547258 13 C 4.676024 3.424878 4.416612 11.840961 1.535097 14 C 3.026143 5.383523 7.029943 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317707 4.702751 12.939250 2.577695 17 C 5.504636 3.703807 4.731894 12.236487 2.548745 18 C 1.377602 5.989164 7.753939 6.865817 4.444511 19 C 6.855586 5.240278 5.255443 14.236025 3.867907 20 C 6.839732 4.733349 5.278897 13.589659 3.844831 21 C 6.057662 2.198940 1.324455 12.294754 3.606646 22 C 2.315159 6.471175 7.940738 7.774675 4.816508 23 C 7.399733 5.388397 5.502329 14.508875 4.333005 24 C 2.454786 6.709719 8.604523 5.395753 5.557206 25 C 6.397747 1.323696 1.353540 11.750742 4.127450 26 C 3.746061 7.844682 9.621551 4.833155 6.830238 27 C 2.830684 6.575697 8.653495 4.833759 5.640889 28 C 4.880602 8.714395 10.557771 3.511179 7.934376 29 C 4.216333 7.586737 9.679853 3.511461 6.932316 30 C 5.073882 8.603453 10.589279 2.591980 7.984027 31 C 6.468447 9.739174 11.730266 1.163398 9.302860 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968096 2.734438 4.159938 9.479685 2.160925 34 H 4.072476 3.303534 3.919849 11.136427 2.194391 35 H 2.799431 5.293153 7.178370 9.319632 2.833892 36 H 4.064515 5.510427 6.986869 11.066709 2.768306 37 H 3.257298 6.387227 7.988552 10.135160 3.502384 38 H 3.792714 1.917766 4.052259 9.743610 1.934182 39 H 5.279521 3.546138 4.960094 11.537758 2.710504 40 H 7.586386 6.078177 5.814090 15.073736 4.730559 41 H 7.581719 5.306683 5.862230 14.000038 4.714273 42 H 6.411211 3.228129 2.153158 12.900900 4.016819 43 H 3.359274 7.332964 8.684365 7.746580 5.836443 44 H 7.099093 2.103221 2.150437 11.910528 4.961049 45 H 4.111163 8.216808 9.829374 5.633541 7.108605 46 H 2.449313 5.886196 8.045934 5.652444 4.880038 47 H 5.847182 9.637781 11.398966 3.494314 8.904795 48 H 4.844581 7.763377 9.920059 3.495027 7.270868 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586003 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582758 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689292 8.338092 6.625605 4.732210 27 C 5.223746 5.875208 7.086110 5.359665 4.123700 28 C 7.366292 7.826463 9.445888 7.697778 5.979906 29 C 6.586619 7.140430 8.356278 6.634330 5.509398 30 C 7.548871 8.029280 9.459572 7.706732 6.310196 31 C 8.923279 9.353579 10.760038 9.011962 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131077 3.653696 4.951645 40 H 5.147966 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626054 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362571 6.836576 8.595464 6.947039 4.864009 46 H 4.570771 5.310869 6.255385 4.579380 3.716537 47 H 8.305816 8.711453 10.422774 8.680766 6.876344 48 H 7.048975 7.594064 8.615177 6.951275 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309119 6.827444 4.543667 4.997741 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275877 9.177870 25 C 4.912167 4.342337 7.250500 5.585153 5.076783 26 C 9.127197 9.158427 2.511253 10.494131 10.525078 27 C 8.140897 7.606724 2.482740 9.439727 8.975036 28 C 10.326637 10.156587 3.780623 11.685509 11.535638 29 C 9.462339 8.776043 3.762771 10.744365 10.134176 30 C 10.482935 9.991065 4.273865 11.805220 11.364136 31 C 11.829574 11.210137 5.702428 13.137336 12.573367 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631638 5.471888 5.749163 34 H 2.893255 4.122134 4.798108 4.169419 5.116661 35 H 4.551252 3.846318 4.098242 5.569474 4.994502 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579894 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803141 7.102323 4.405333 5.371424 43 H 7.581392 8.341028 2.220567 8.923284 9.593643 44 H 5.798490 4.892562 7.953091 6.368142 5.533624 45 H 9.240649 9.541348 2.745902 10.611869 10.883767 46 H 7.390979 6.660389 2.670816 8.642606 8.014196 47 H 11.251050 11.180448 4.655795 12.619620 12.559114 48 H 9.810307 8.867541 4.630082 11.036481 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822900 2.538639 9.811931 0.000000 25 C 2.090977 7.663046 5.632903 7.946333 0.000000 26 C 8.830638 3.025702 11.106256 1.403773 9.025280 27 C 8.031060 3.778099 9.783535 1.403212 7.805820 28 C 9.876361 4.409680 12.213743 2.425948 9.857844 29 C 9.165531 4.960027 11.018935 2.426825 8.749802 30 C 10.033473 5.219238 12.179912 2.803774 9.736761 31 C 11.262173 6.624175 13.451616 4.232355 10.816367 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824961 6.132056 4.663222 3.871271 34 H 2.646829 4.614798 5.108141 6.064796 4.137726 35 H 6.410500 4.871158 5.727894 4.901406 6.527614 36 H 6.153629 5.781468 4.316408 6.398550 6.582248 37 H 7.009701 4.633986 5.933048 5.355808 7.593166 38 H 3.677172 5.671241 5.124638 5.634719 3.139006 39 H 4.687877 7.285997 3.372942 7.434720 4.277025 40 H 5.057939 8.515100 2.162728 9.989807 6.336208 41 H 5.779431 9.439993 2.145514 9.850579 5.539739 42 H 1.081145 6.945169 5.175640 8.212546 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471604 44 H 3.136721 8.480735 6.223408 8.507911 1.081489 45 H 8.950190 2.727994 11.343156 2.165823 9.370933 46 H 7.463998 4.044412 8.887653 2.147325 7.138133 47 H 10.707003 5.068363 13.198931 3.408810 10.747328 48 H 9.519408 5.902180 11.178830 3.409979 8.883666 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709262 5.018216 6.821871 6.252916 7.061919 34 H 7.066420 6.556433 8.293550 7.862272 8.651130 35 H 6.254619 4.670156 7.192383 5.859904 7.028222 36 H 7.706289 6.351254 8.763597 7.593674 8.719461 37 H 6.540805 5.517324 7.632635 6.772128 7.738339 38 H 6.935351 5.327400 7.797733 6.402660 7.570081 39 H 8.812976 7.053308 9.703391 8.130289 9.404397 40 H 11.149511 10.261391 12.389632 11.593476 12.598808 41 H 11.224034 9.516262 12.161633 10.597836 11.881630 42 H 9.152953 8.578509 10.278494 9.768702 10.564548 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219535 10.304749 9.042976 10.060112 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381610 3.252019 0.000000 34 H 10.014223 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266028 4.749276 0.000000 36 H 9.998192 2.496876 4.716630 4.527126 1.776036 37 H 9.046036 2.473906 4.854752 4.877653 1.774137 38 H 8.739839 4.034339 2.600869 3.460905 3.492480 39 H 10.554819 4.319095 4.530185 4.581186 3.546101 40 H 13.957610 4.494126 6.149623 4.650798 6.438543 41 H 13.028014 5.806056 6.602123 6.116137 5.556537 42 H 11.839085 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667339 5.397665 5.926730 44 H 11.043131 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844873 5.869360 7.053072 6.735440 46 H 4.596605 5.573740 4.579843 6.083517 3.784474 47 H 2.676157 8.956405 7.686181 9.113835 8.220988 48 H 2.676175 8.048883 6.773184 8.408128 6.060892 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931740 6.133113 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420218 7.187043 4.508470 5.357819 4.701338 43 H 6.815377 5.592309 6.667704 8.347311 9.354728 44 H 7.266265 8.338894 3.663047 4.661386 7.154445 45 H 8.031090 6.780902 7.434442 9.307925 11.178506 46 H 5.501891 4.871633 4.463096 6.051663 9.516051 47 H 9.757545 8.561724 8.811084 10.753990 13.285798 48 H 7.827141 7.163665 6.518271 8.116584 11.943057 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610418 0.000000 44 H 5.807395 4.167790 9.291561 0.000000 45 H 11.655238 9.150316 2.249898 10.011742 0.000000 46 H 8.507518 8.072074 4.798737 7.528589 4.298429 47 H 13.207484 11.062053 4.700785 11.199817 2.451540 48 H 10.549776 10.209306 6.348170 9.061922 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366442145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1462. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3308 2930. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000274 -0.000003177 -0.000002108 2 9 0.000000331 -0.000002334 -0.000000749 3 9 -0.000000074 0.000001413 -0.000000190 4 8 -0.000000193 0.000001441 0.000000612 5 7 0.000000041 -0.000001208 0.000003082 6 7 -0.000000106 -0.000000357 -0.000001129 7 7 -0.000000060 0.000000571 0.000003479 8 7 0.000000083 -0.000001292 0.000005197 9 7 -0.000000229 0.000002453 -0.000000072 10 6 0.000000117 0.000000050 0.000000045 11 6 0.000000244 -0.000000419 -0.000001531 12 6 0.000000219 -0.000001524 0.000001302 13 6 0.000000044 0.000000458 0.000000107 14 6 -0.000000006 0.000001121 -0.000002839 15 6 0.000000354 -0.000000955 -0.000001862 16 6 -0.000000057 -0.000000841 -0.000000320 17 6 -0.000000359 0.000002011 0.000000169 18 6 0.000000192 -0.000001111 -0.000001883 19 6 0.000000094 -0.000000479 -0.000000559 20 6 -0.000000361 0.000002321 0.000000323 21 6 -0.000000223 -0.000001522 0.000003851 22 6 0.000000504 -0.000002793 -0.000001764 23 6 -0.000000150 0.000001080 -0.000000124 24 6 0.000000138 -0.000000417 -0.000001192 25 6 -0.000000385 0.000000251 0.000005348 26 6 0.000000147 -0.000001354 -0.000001325 27 6 -0.000000126 0.000001215 -0.000000640 28 6 0.000000138 -0.000000616 -0.000001004 29 6 -0.000000251 0.000001978 -0.000000440 30 6 -0.000000042 0.000001083 -0.000000639 31 6 -0.000000376 0.000001784 -0.000000193 32 1 0.000000226 -0.000001341 -0.000002158 33 1 0.000000115 -0.000001470 0.000001434 34 1 0.000000237 -0.000002504 0.000000909 35 1 -0.000000169 0.000002062 -0.000002446 36 1 -0.000000091 0.000001566 -0.000002925 37 1 0.000000063 0.000000733 -0.000004119 38 1 -0.000000287 0.000001575 0.000001824 39 1 -0.000000350 0.000002962 0.000000656 40 1 0.000000227 -0.000001466 -0.000000824 41 1 -0.000000436 0.000003571 0.000000553 42 1 0.000000258 -0.000003094 0.000003452 43 1 0.000000609 -0.000003814 -0.000001931 44 1 -0.000000353 0.000001140 0.000006110 45 1 0.000000387 -0.000002647 -0.000001619 46 1 -0.000000186 0.000001947 -0.000000642 47 1 0.000000211 -0.000001330 -0.000001110 48 1 -0.000000386 0.000003276 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006110 RMS 0.000001651 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 0.000000053 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= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.82480148D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437098D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 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-3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 0.00001 0.00001 3.13916 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00001 0.00001 -0.00170 D89 -3.11639 0.00000 0.00000 0.00005 0.00005 -3.11634 D90 0.02557 0.00000 0.00000 0.00005 0.00005 0.02562 D91 0.02445 0.00000 0.00000 0.00005 0.00005 0.02449 D92 -3.11678 0.00000 0.00000 0.00005 0.00005 -3.11673 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 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-0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 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 0.000031 0.000004 NO Predicted change in Energy=-9.239310D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751413 -1.715014 2.562920 2 9 0 -3.569152 -1.141893 1.732313 3 9 0 -7.010458 -1.112044 -1.437645 4 8 0 -0.873472 0.289535 -1.258810 5 7 0 -2.130172 2.040759 0.730041 6 7 0 1.550134 -1.017921 0.230155 7 7 0 -1.822775 2.742871 -0.383029 8 7 0 -3.484093 3.761736 0.750016 9 7 0 8.660242 0.931226 -1.670447 10 6 0 -1.561191 -0.210090 -0.138935 11 6 0 -0.886808 -1.562545 0.256377 12 6 0 -1.437752 0.801632 1.025191 13 6 0 -3.038170 -0.457747 -0.476158 14 6 0 -0.805404 -2.514191 -0.940365 15 6 0 0.478309 -1.383644 0.866448 16 6 0 -3.968969 -0.907081 0.462163 17 6 0 -3.519351 -0.243084 -1.770076 18 6 0 2.652044 -0.968846 1.055487 19 6 0 -5.304212 -1.134365 0.171248 20 6 0 -4.851042 -0.457126 -2.113417 21 6 0 -3.121564 2.659963 1.389430 22 6 0 2.404132 -1.316477 2.361237 23 6 0 -5.722494 -0.899739 -1.130331 24 6 0 3.948669 -0.565584 0.491677 25 6 0 -2.665007 3.762547 -0.327559 26 6 0 5.114097 -0.524640 1.273137 27 6 0 4.033019 -0.209912 -0.863086 28 6 0 6.325915 -0.140962 0.723234 29 6 0 5.239894 0.175404 -1.424870 30 6 0 6.396338 0.212341 -0.632999 31 6 0 7.644082 0.608541 -1.204841 32 1 0 -1.527237 -2.012051 1.021207 33 1 0 -0.379699 1.026526 1.181844 34 1 0 -1.858882 0.401627 1.947338 35 1 0 -0.152151 -2.101169 -1.710355 36 1 0 -1.796910 -2.678402 -1.369952 37 1 0 -0.404146 -3.480200 -0.623003 38 1 0 -1.071868 1.244845 -1.315706 39 1 0 -2.815563 0.094680 -2.522315 40 1 0 -5.989142 -1.481729 0.935481 41 1 0 -5.210950 -0.286997 -3.121839 42 1 0 -3.535008 2.283540 2.314765 43 1 0 3.087248 -1.361402 3.197312 44 1 0 -2.679241 4.528692 -1.090736 45 1 0 5.081700 -0.795783 2.323081 46 1 0 3.134173 -0.240027 -1.468326 47 1 0 7.219940 -0.113538 1.336915 48 1 0 5.293130 0.448551 -2.473438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436852 0.000000 3 F 8.752984 4.678900 0.000000 4 O 4.611300 4.273463 6.297539 0.000000 5 N 5.076299 3.633797 6.201307 2.932850 0.000000 6 N 2.562360 5.336566 8.722049 3.130547 4.811451 7 N 5.931088 4.755617 6.548636 2.772549 1.351437 8 N 7.156879 5.001771 6.401159 4.786116 2.189809 9 N 9.352730 12.862141 15.805062 9.564148 11.109746 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369595 2.392942 3.841108 12 C 3.672950 2.969878 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919230 14 C 3.916040 4.082243 6.380909 2.822573 5.029198 15 C 1.749974 4.146095 7.839913 3.023832 4.306892 16 C 5.229527 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612952 2.746953 3.660101 18 C 2.538015 6.260297 9.979988 4.400995 5.659791 19 C 6.536654 2.333969 2.345274 4.868676 4.524178 20 C 7.405263 4.111178 2.355560 4.136293 4.661310 21 C 5.959653 3.843438 6.110964 4.205475 1.342037 22 C 1.712012 6.008839 10.154201 5.140691 5.872967 23 C 7.497750 3.590300 1.341031 4.994386 5.001229 24 C 3.979156 7.641265 11.141066 5.200815 6.618320 25 C 7.073222 5.395747 6.623962 4.017293 2.090244 26 C 4.702503 8.717261 12.437773 6.551688 7.704263 27 C 4.977126 8.086883 11.095149 4.947696 6.751926 28 C 6.077595 9.996622 13.545156 7.479639 8.733005 29 C 6.294649 9.449993 12.317825 6.116686 7.901966 30 C 6.767109 10.331487 13.496059 7.297104 8.826232 31 C 8.191692 11.722948 14.757038 8.523697 10.066334 32 H 2.767194 2.330721 6.076320 3.305023 4.107745 33 H 3.271518 3.895852 7.443262 2.596874 2.072908 34 H 3.416541 2.313809 6.347286 3.356036 2.059651 35 H 4.384795 4.944498 6.934631 2.537649 5.198429 36 H 4.784303 3.889183 5.444184 3.110263 5.176052 37 H 3.821165 4.586115 7.065066 3.851677 5.940613 38 H 5.208537 4.606882 6.390356 0.977352 2.436918 39 H 6.469770 4.494315 4.497759 2.325109 3.851597 40 H 6.938161 2.570367 2.609880 5.841435 5.228936 41 H 8.360950 5.195107 2.599123 4.755731 5.454046 42 H 5.867148 3.474768 6.139163 4.881625 2.131632 43 H 2.446143 6.819242 11.113445 6.186268 6.699522 44 H 8.006401 6.396646 7.120231 4.610803 3.131536 45 H 4.433271 8.677905 12.667413 7.033629 7.911691 46 H 4.909590 7.482781 10.182087 4.047907 6.143951 47 H 6.775667 10.845200 14.532702 8.509029 9.614255 48 H 7.118504 9.937700 12.445344 6.287097 8.240317 6 7 8 9 10 6 N 0.000000 7 N 5.088818 0.000000 8 N 6.961237 2.254297 0.000000 9 N 7.613481 10.716023 12.702571 0.000000 10 C 3.235608 2.974557 4.501465 10.398357 0.000000 11 C 2.497196 4.452133 5.944538 10.053741 1.562114 12 C 3.587522 2.428938 3.609079 10.452403 1.547258 13 C 4.676025 3.424881 4.416603 11.840964 1.535096 14 C 3.026136 5.383528 7.029937 10.099622 2.553896 15 C 1.299011 4.887158 6.495315 8.873471 2.558825 16 C 5.525089 4.317713 4.702745 12.939257 2.577695 17 C 5.504632 3.703809 4.731880 12.236480 2.548745 18 C 1.377602 5.989172 7.753960 6.865816 4.444514 19 C 6.855588 5.240285 5.255436 14.236027 3.867907 20 C 6.839728 4.733352 5.278882 13.589648 3.844831 21 C 6.057682 2.198940 1.324454 12.294809 3.606642 22 C 2.315159 6.471171 7.940747 7.774675 4.816507 23 C 7.399731 5.388402 5.502318 14.508869 4.333005 24 C 2.454786 6.709736 8.604556 5.395752 5.557212 25 C 6.397760 1.323696 1.353540 11.750787 4.127449 26 C 3.746060 7.844725 9.621618 4.833155 6.830253 27 C 2.830684 6.575691 8.653499 4.833759 5.640884 28 C 4.880602 8.714441 10.557842 3.511179 7.934391 29 C 4.216333 7.586739 9.679868 3.511461 6.932315 30 C 5.073881 8.603481 10.589327 2.591979 7.984034 31 C 6.468446 9.739206 11.730319 1.163398 9.302869 32 H 3.329305 4.966740 6.102412 10.940412 2.143396 33 H 2.968119 2.734435 4.159941 9.479725 2.160925 34 H 4.072496 3.303534 3.919849 11.136464 2.194391 35 H 2.799425 5.293157 7.178365 9.319619 2.833890 36 H 4.064510 5.510434 6.986861 11.066695 2.768308 37 H 3.257285 6.387230 7.988547 10.135135 3.502384 38 H 3.792715 1.917767 4.052256 9.743622 1.934182 39 H 5.279515 3.546137 4.960079 11.537746 2.710504 40 H 7.586389 6.078185 5.814085 15.073741 4.730559 41 H 7.581713 5.306685 5.862213 14.000021 4.714273 42 H 6.411233 3.228129 2.153158 12.900961 4.016813 43 H 3.359274 7.332955 8.684372 7.746579 5.836441 44 H 7.099104 2.103220 2.150437 11.910571 4.961049 45 H 4.111161 8.216866 9.829462 5.633541 7.108626 46 H 2.449313 5.886160 8.045905 5.652444 4.880022 47 H 5.847182 9.637841 11.399058 3.494314 8.904814 48 H 4.844582 7.763364 9.920055 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910656 3.876275 2.488097 0.000000 16 C 3.157800 3.105440 1.395970 3.815499 4.490974 17 C 3.574601 3.638407 1.397082 3.634812 4.922746 18 C 3.676212 4.456674 5.914871 4.280825 2.221017 19 C 4.438923 4.407586 2.451916 4.835171 5.829493 20 C 4.749003 4.804777 2.442769 4.687724 6.175761 21 C 4.909941 2.534026 3.634210 6.128981 5.439058 22 C 3.914240 4.586008 6.197328 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178834 6.532324 24 C 4.942786 5.582781 7.054378 5.333763 3.585118 25 C 5.644430 3.478952 4.239365 6.575036 6.147306 26 C 6.174294 6.689334 8.338103 6.625586 4.732210 27 C 5.223745 5.875214 7.086103 5.359665 4.123699 28 C 7.366290 7.826506 9.445898 7.697759 5.979905 29 C 6.586618 7.140442 8.356272 6.634327 5.509397 30 C 7.548869 8.029310 9.459575 7.706720 6.310196 31 C 8.923277 9.353611 10.760040 9.011949 7.720579 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149900 2.577707 34 H 2.768077 1.089821 2.828882 4.236819 3.133366 35 H 2.167457 4.190732 3.543047 1.090968 2.748134 36 H 2.172180 4.239851 2.696461 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787115 3.751506 39 H 3.766646 3.870780 2.131077 3.653699 4.951641 40 H 5.147964 5.092832 3.427755 5.608558 6.468564 41 H 5.633611 5.711391 3.427791 5.397042 7.033970 42 H 5.103165 2.873593 3.943444 6.408185 5.626062 43 H 4.947997 5.465569 7.199425 5.796725 3.498568 44 H 6.490816 4.461997 5.036974 7.289449 6.982579 45 H 6.362569 6.836630 8.595481 6.947014 4.864007 46 H 4.570771 5.310854 6.255367 4.579392 3.716536 47 H 8.305815 8.711506 10.422790 8.680742 6.876343 48 H 7.048974 7.594066 8.615165 6.951278 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647832 6.826175 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160889 2.425636 0.000000 21 C 3.781761 4.309106 6.827468 4.543659 4.997727 22 C 6.662620 7.301204 1.373788 8.015471 8.567296 23 C 2.368743 2.386275 8.655373 1.387126 1.386287 24 C 7.925054 7.809665 1.470285 9.275882 9.177864 25 C 4.912169 4.342332 7.250512 5.585155 5.076779 26 C 9.127213 9.158430 2.511253 10.494145 10.525080 27 C 8.140893 7.606709 2.482739 9.439721 8.975020 28 C 10.326652 10.156589 3.780623 11.685521 11.535637 29 C 9.462337 8.776029 3.762771 10.744359 10.134159 30 C 10.482942 9.991058 4.273865 11.805223 11.364127 31 C 11.829580 11.210130 5.702427 13.137338 12.573356 32 H 2.737799 3.858629 4.307650 3.969672 4.826110 33 H 4.140004 4.492566 3.631659 5.471889 5.749163 34 H 2.893255 4.122132 4.798130 4.169419 5.116660 35 H 4.551239 3.846308 4.098238 5.569458 4.994488 36 H 3.348442 3.009597 5.347760 4.130437 3.848964 37 H 4.528409 4.636723 4.297037 5.490393 5.579892 38 H 4.023033 2.900097 4.938674 5.077835 4.220807 39 H 3.352757 1.084097 6.620157 3.867713 2.148223 40 H 2.152987 3.867059 8.657226 1.083440 3.411871 41 H 3.843447 2.165802 8.929818 3.401639 1.084155 42 H 3.714905 4.803124 7.102352 4.405317 5.371405 43 H 7.581401 8.341027 2.220567 8.923295 9.593644 44 H 5.798492 4.892559 7.953099 6.368146 5.533622 45 H 9.240672 9.541357 2.745901 10.611889 10.883776 46 H 7.390966 6.660364 2.670815 8.642591 8.014171 47 H 11.251071 11.180455 4.655795 12.619637 12.559119 48 H 9.810299 8.867520 4.630082 11.036469 10.190883 21 22 23 24 25 21 C 0.000000 22 C 6.876758 0.000000 23 C 5.077944 8.854760 0.000000 24 C 7.822935 2.538639 9.811930 0.000000 25 C 2.090977 7.663046 5.632902 7.946356 0.000000 26 C 8.830704 3.025703 11.106263 1.403773 9.025334 27 C 8.031069 3.778098 9.783523 1.403211 7.805817 28 C 9.876430 4.409680 12.213747 2.425948 9.857902 29 C 9.165549 4.960027 11.018922 2.426825 8.749808 30 C 10.033520 5.219238 12.179908 2.803774 9.736798 31 C 11.262225 6.624175 13.451611 4.232354 10.816409 32 H 4.950270 4.211314 4.844227 5.688428 6.038184 33 H 3.198285 3.824964 6.132056 4.663252 3.871271 34 H 2.646830 4.614811 5.108141 6.064825 4.137726 35 H 6.410496 4.871159 5.727878 4.901398 6.527614 36 H 6.153619 5.781468 4.316395 6.398542 6.582249 37 H 7.009696 4.633985 5.933042 5.355791 7.593166 38 H 3.677169 5.671230 5.124640 5.634721 3.139005 39 H 4.687863 7.285991 3.372942 7.434711 4.277017 40 H 5.057933 8.515113 2.162728 9.989814 6.336211 41 H 5.779416 9.439991 2.145514 9.850570 5.539733 42 H 1.081145 6.945190 5.175621 8.212587 3.150593 43 H 7.615061 1.080595 9.826148 2.948869 8.471600 44 H 3.136721 8.480731 6.223409 8.507930 1.081489 45 H 8.950275 2.727994 11.343169 2.165823 9.371005 46 H 7.463977 4.044411 8.887633 2.147325 7.138098 47 H 10.707090 5.068364 13.198941 3.408810 10.747404 48 H 9.519410 5.902179 11.178811 3.409978 8.883654 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810520 6.141231 8.078476 7.520792 8.394484 33 H 5.709312 5.018227 6.821922 6.252935 7.061957 34 H 7.066467 6.556444 8.293597 7.862289 8.651163 35 H 6.254601 4.670157 7.192365 5.859901 7.028210 36 H 7.706272 6.351254 8.763579 7.593671 8.719450 37 H 6.540771 5.517324 7.632601 6.772121 7.738317 38 H 6.935369 5.327387 7.797752 6.402652 7.570089 39 H 8.812974 7.053289 9.703388 8.130270 9.404386 40 H 11.149527 10.261388 12.389647 11.593473 12.598814 41 H 11.224031 9.516242 12.161627 10.597814 11.881616 42 H 9.153026 8.578524 10.278570 9.768726 10.564601 43 H 2.917317 4.325187 4.254351 5.325432 5.300757 44 H 9.584371 8.219527 10.304804 9.042978 10.060146 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381650 3.252014 0.000000 34 H 10.014259 2.606444 1.778893 0.000000 35 H 8.269180 3.059450 4.266037 4.749278 0.000000 36 H 9.998180 2.496875 4.716634 4.527122 1.776036 37 H 9.046012 2.473908 4.854755 4.877652 1.774137 38 H 8.739849 4.034339 2.600868 3.460905 3.492483 39 H 10.554808 4.319102 4.530183 4.581184 3.546096 40 H 13.957615 4.494128 6.149625 4.650799 6.438526 41 H 13.027998 5.806063 6.602121 6.116135 5.556523 42 H 11.839143 4.914930 3.580442 2.546762 6.846239 43 H 6.635086 5.143175 4.667337 5.397676 5.926732 44 H 11.043170 6.969126 4.766306 5.189946 7.122160 45 H 4.580847 6.844870 5.869422 7.053131 6.735417 46 H 4.596605 5.573741 4.579831 6.083509 3.784489 47 H 2.676157 8.956402 7.686242 9.113892 8.220965 48 H 2.676175 8.048883 6.773192 8.408135 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990050 4.822006 0.000000 39 H 3.171053 4.711909 2.412314 0.000000 40 H 4.931720 6.133102 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420202 7.187035 4.508466 5.357803 4.701324 43 H 6.815379 5.592311 6.667690 8.347304 9.354743 44 H 7.266269 8.338895 3.663046 4.661380 7.154450 45 H 8.031067 6.780857 7.434469 9.307929 11.178529 46 H 5.501903 4.871653 4.463061 6.051635 9.516039 47 H 9.757523 8.561682 8.811111 10.753992 13.285818 48 H 7.827144 7.163669 6.518253 8.116558 11.943047 41 42 43 44 45 41 H 0.000000 42 H 6.242844 0.000000 43 H 10.485518 7.610438 0.000000 44 H 5.807391 4.167790 9.291552 0.000000 45 H 11.655242 9.150408 2.249899 10.011812 0.000000 46 H 8.507491 8.072059 4.798735 7.528548 4.298429 47 H 13.207483 11.062146 4.700786 11.199891 2.451541 48 H 10.549747 10.209314 6.348169 9.061904 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363537255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2437 722. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000771 -0.000003153 -0.000002137 2 9 0.000000272 -0.000002303 -0.000000828 3 9 -0.000000317 0.000001380 -0.000000223 4 8 -0.000000212 0.000001497 0.000000570 5 7 -0.000000072 -0.000000934 0.000002911 6 7 0.000000422 -0.000000078 -0.000001705 7 7 -0.000000219 0.000000155 0.000004059 8 7 -0.000000143 -0.000000868 0.000005394 9 7 -0.000000338 0.000002453 -0.000000019 10 6 -0.000000198 0.000000115 0.000000118 11 6 -0.000000104 -0.000000307 -0.000001858 12 6 0.000000002 -0.000001149 0.000001333 13 6 -0.000000240 0.000000365 -0.000000196 14 6 -0.000000050 0.000001036 -0.000002920 15 6 -0.000000022 -0.000001201 -0.000001318 16 6 0.000000332 -0.000000745 -0.000000433 17 6 -0.000000099 0.000001940 0.000000612 18 6 0.000000103 -0.000001417 -0.000000917 19 6 0.000000153 -0.000000514 -0.000000300 20 6 -0.000000214 0.000002377 0.000000232 21 6 0.000000379 -0.000002223 0.000003759 22 6 0.000000343 -0.000002746 -0.000001985 23 6 -0.000000093 0.000001143 -0.000000258 24 6 0.000000022 -0.000000487 -0.000001062 25 6 -0.000000244 0.000000201 0.000004962 26 6 0.000000357 -0.000001339 -0.000001215 27 6 -0.000000064 0.000001314 -0.000001047 28 6 0.000000102 -0.000000588 -0.000001048 29 6 -0.000000066 0.000001989 -0.000000451 30 6 -0.000000134 0.000001071 -0.000000611 31 6 -0.000000228 0.000001816 -0.000000258 32 1 0.000000288 -0.000001369 -0.000002123 33 1 0.000000139 -0.000001505 0.000001463 34 1 0.000000306 -0.000002528 0.000000872 35 1 -0.000000135 0.000002093 -0.000002459 36 1 -0.000000049 0.000001596 -0.000002881 37 1 0.000000082 0.000000711 -0.000004084 38 1 -0.000000199 0.000001527 0.000001780 39 1 -0.000000437 0.000002909 0.000000671 40 1 0.000000157 -0.000001479 -0.000000790 41 1 -0.000000483 0.000003569 0.000000525 42 1 0.000000224 -0.000003015 0.000003450 43 1 0.000000392 -0.000003809 -0.000002156 44 1 -0.000000393 0.000001240 0.000006055 45 1 0.000000430 -0.000002603 -0.000001620 46 1 -0.000000258 0.000001913 -0.000000650 47 1 0.000000162 -0.000001316 -0.000001093 48 1 -0.000000427 0.000003268 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006055 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000074 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= -1.18D-11 DEPred=-9.24D-12 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.31379436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28056 0.71944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.232944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715021 2.562912 2 9 0 -3.569150 -1.141899 1.732310 3 9 0 -7.010461 -1.112038 -1.437641 4 8 0 -0.873475 0.289538 -1.258812 5 7 0 -2.130171 2.040756 0.730048 6 7 0 1.550134 -1.017923 0.230149 7 7 0 -1.822776 2.742872 -0.383021 8 7 0 -3.484087 3.761737 0.750034 9 7 0 8.660246 0.931223 -1.670442 10 6 0 -1.561192 -0.210090 -0.138938 11 6 0 -0.886808 -1.562547 0.256369 12 6 0 -1.437751 0.801627 1.025192 13 6 0 -3.038172 -0.457746 -0.476159 14 6 0 -0.805404 -2.514188 -0.940377 15 6 0 0.478309 -1.383647 0.866441 16 6 0 -3.968969 -0.907083 0.462162 17 6 0 -3.519355 -0.243079 -1.770076 18 6 0 2.652043 -0.968847 1.055483 19 6 0 -5.304212 -1.134365 0.171249 20 6 0 -4.851046 -0.457119 -2.113415 21 6 0 -3.121559 2.659960 1.389442 22 6 0 2.404129 -1.316480 2.361233 23 6 0 -5.722497 -0.899735 -1.130330 24 6 0 3.948669 -0.565584 0.491675 25 6 0 -2.665005 3.762549 -0.327544 26 6 0 5.114087 -0.524600 1.273147 27 6 0 4.033029 -0.209952 -0.863098 28 6 0 6.325907 -0.140923 0.723246 29 6 0 5.239905 0.175363 -1.424880 30 6 0 6.396340 0.212339 -0.632998 31 6 0 7.644085 0.608539 -1.204837 32 1 0 -1.527237 -2.012056 1.021197 33 1 0 -0.379699 1.026521 1.181845 34 1 0 -1.858881 0.401619 1.947338 35 1 0 -0.152150 -2.101163 -1.710365 36 1 0 -1.796910 -2.678395 -1.369966 37 1 0 -0.404148 -3.480198 -0.623019 38 1 0 -1.071869 1.244849 -1.315704 39 1 0 -2.815567 0.094688 -2.522314 40 1 0 -5.989142 -1.481731 0.935481 41 1 0 -5.210956 -0.286986 -3.121836 42 1 0 -3.535000 2.283536 2.314777 43 1 0 3.087245 -1.361409 3.197307 44 1 0 -2.679239 4.528697 -1.090718 45 1 0 5.081682 -0.795707 2.323100 46 1 0 3.134190 -0.240097 -1.468347 47 1 0 7.219924 -0.113466 1.336936 48 1 0 5.293149 0.448478 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752982 4.678900 0.000000 4 O 4.611300 4.273463 6.297539 0.000000 5 N 5.076295 3.633797 6.201307 2.932851 0.000000 6 N 2.562360 5.336565 8.722051 3.130549 4.811451 7 N 5.931085 4.755617 6.548636 2.772549 1.351437 8 N 7.156874 5.001775 6.401166 4.786118 2.189809 9 N 9.352730 12.862141 15.805068 9.564153 11.109749 10 C 3.861728 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672947 2.969878 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919231 14 C 3.916041 4.082245 6.380911 2.822572 5.029198 15 C 1.749974 4.146094 7.839914 3.023833 4.306891 16 C 5.229523 1.352136 3.591926 3.738414 3.484636 17 C 6.259461 3.616222 3.612952 2.746954 3.660102 18 C 2.538015 6.260294 9.979988 4.400996 5.659787 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959647 3.843440 6.110968 4.205476 1.342037 22 C 1.712012 6.008834 10.154199 5.140691 5.872962 23 C 7.497748 3.590300 1.341031 4.994387 5.001229 24 C 3.979156 7.641264 11.141068 5.200818 6.618317 25 C 7.073219 5.395748 6.623965 4.017294 2.090244 26 C 4.702503 8.717253 12.437770 6.551682 7.704238 27 C 4.977127 8.086890 11.095158 4.947712 6.751951 28 C 6.077594 9.996615 13.545154 7.479635 8.732985 29 C 6.294650 9.449999 12.317834 6.116701 7.901989 30 C 6.767109 10.331487 13.496064 7.297109 8.826233 31 C 8.191692 11.722948 14.757043 8.523702 10.066336 32 H 2.767193 2.330721 6.076319 3.305023 4.107746 33 H 3.271515 3.895851 7.443262 2.596875 2.072908 34 H 3.416537 2.313808 6.347285 3.356036 2.059651 35 H 4.384795 4.944500 6.934636 2.537649 5.198430 36 H 4.784304 3.889186 5.444187 3.110260 5.176051 37 H 3.821168 4.586115 7.065067 3.851676 5.940613 38 H 5.208536 4.606882 6.390357 0.977352 2.436918 39 H 6.469770 4.494315 4.497759 2.325109 3.851598 40 H 6.938157 2.570367 2.609880 5.841436 5.228936 41 H 8.360949 5.195107 2.599123 4.755732 5.454047 42 H 5.867142 3.474772 6.139169 4.881627 2.131632 43 H 2.446143 6.819237 11.113442 6.186268 6.699516 44 H 8.006397 6.396647 7.120234 4.610803 3.131536 45 H 4.433271 8.677890 12.667406 7.033615 7.911648 46 H 4.909591 7.482795 10.182101 4.047937 6.144000 47 H 6.775666 10.845189 14.532697 8.509020 9.614222 48 H 7.118505 9.937712 12.445359 6.287120 8.240356 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961236 2.254297 0.000000 9 N 7.613482 10.716029 12.702572 0.000000 10 C 3.235609 2.974556 4.501467 10.398360 0.000000 11 C 2.497197 4.452133 5.944540 10.053742 1.562114 12 C 3.587522 2.428937 3.609079 10.452406 1.547258 13 C 4.676026 3.424881 4.416608 11.840968 1.535097 14 C 3.026136 5.383527 7.029940 10.099623 2.553896 15 C 1.299012 4.887157 6.495314 8.873471 2.558825 16 C 5.525090 4.317713 4.702750 12.939260 2.577695 17 C 5.504635 3.703809 4.731886 12.236486 2.548745 18 C 1.377602 5.989170 7.753955 6.865816 4.444514 19 C 6.855588 5.240284 5.255441 14.236031 3.867907 20 C 6.839730 4.733352 5.278888 13.589655 3.844831 21 C 6.057681 2.198940 1.324454 12.294810 3.606644 22 C 2.315159 6.471166 7.940739 7.774675 4.816505 23 C 7.399732 5.388402 5.502324 14.508874 4.333005 24 C 2.454786 6.709735 8.604552 5.395752 5.557213 25 C 6.397760 1.323696 1.353540 11.750791 4.127450 26 C 3.746061 7.844701 9.621586 4.833155 6.830245 27 C 2.830684 6.575720 8.653527 4.833758 5.640897 28 C 4.880602 8.714421 10.557814 3.511179 7.934385 29 C 4.216333 7.586767 9.679895 3.511460 6.932326 30 C 5.073882 8.603484 10.589326 2.591979 7.984037 31 C 6.468447 9.739210 11.730319 1.163398 9.302872 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968119 2.734435 4.159939 9.479727 2.160925 34 H 4.072496 3.303534 3.919849 11.136464 2.194391 35 H 2.799424 5.293157 7.178368 9.319618 2.833891 36 H 4.064510 5.510432 6.986864 11.066695 2.768307 37 H 3.257286 6.387230 7.988549 10.135135 3.502384 38 H 3.792717 1.917767 4.052257 9.743627 1.934183 39 H 5.279518 3.546137 4.960084 11.537754 2.710504 40 H 7.586389 6.078184 5.814091 15.073744 4.730559 41 H 7.581715 5.306685 5.862219 14.000029 4.714273 42 H 6.411232 3.228129 2.153158 12.900960 4.016815 43 H 3.359274 7.332951 8.684363 7.746579 5.836439 44 H 7.099104 2.103220 2.150437 11.910576 4.961050 45 H 4.111162 8.216822 9.829406 5.633541 7.108611 46 H 2.449313 5.886217 8.045960 5.652444 4.880045 47 H 5.847182 9.637808 11.399013 3.494314 8.904804 48 H 4.844582 7.763411 9.920103 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815501 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456671 5.914871 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835173 5.829493 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634214 6.128983 5.439057 22 C 3.914240 4.586004 6.197327 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178836 6.532324 24 C 4.942787 5.582779 7.054380 5.333764 3.585118 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174295 6.689316 8.338097 6.625596 4.732210 27 C 5.223746 5.875233 7.086113 5.359656 4.123700 28 C 7.366291 7.826491 9.445894 7.697767 5.979906 29 C 6.586619 7.140459 8.356283 6.634319 5.509398 30 C 7.548870 8.029311 9.459578 7.706720 6.310196 31 C 8.923278 9.353612 10.760044 9.011949 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149899 2.577706 34 H 2.768077 1.089821 2.828882 4.236819 3.133364 35 H 2.167457 4.190732 3.543050 1.090968 2.748133 36 H 2.172180 4.239850 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787114 3.751507 39 H 3.766646 3.870780 2.131077 3.653699 4.951642 40 H 5.147964 5.092832 3.427755 5.608561 6.468563 41 H 5.633611 5.711391 3.427791 5.397043 7.033971 42 H 5.103167 2.873593 3.943449 6.408188 5.626061 43 H 4.947997 5.465565 7.199423 5.796727 3.498568 44 H 6.490817 4.461997 5.036976 7.289450 6.982578 45 H 6.362570 6.836596 8.595469 6.947031 4.864008 46 H 4.570771 5.310892 6.255387 4.579372 3.716537 47 H 8.305816 8.711482 10.422782 8.680755 6.876344 48 H 7.048975 7.594094 8.615181 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647831 6.826176 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160890 2.425636 0.000000 21 C 3.781765 4.309110 6.827463 4.543663 4.997731 22 C 6.662617 7.301203 1.373788 8.015468 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809667 1.470285 9.275882 9.177867 25 C 4.912171 4.342334 7.250509 5.585157 5.076781 26 C 9.127207 9.158427 2.511253 10.494139 10.525077 27 C 8.140902 7.606721 2.482740 9.439729 8.975031 28 C 10.326647 10.156587 3.780623 11.685517 11.535636 29 C 9.462346 8.776041 3.762771 10.744367 10.134171 30 C 10.482944 9.991064 4.273865 11.805225 11.364132 31 C 11.829583 11.210136 5.702427 13.137341 12.573363 32 H 2.737798 3.858628 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631655 5.471889 5.749163 34 H 2.893255 4.122132 4.798127 4.169418 5.116659 35 H 4.551242 3.846311 4.098238 5.569462 4.994493 36 H 3.348444 3.009596 5.347760 4.130441 3.848965 37 H 4.528409 4.636723 4.297040 5.490394 5.579892 38 H 4.023034 2.900098 4.938674 5.077835 4.220807 39 H 3.352757 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657225 1.083440 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714910 4.803129 7.102346 4.405323 5.371410 43 H 7.581398 8.341026 2.220567 8.923291 9.593642 44 H 5.798494 4.892562 7.953096 6.368148 5.533625 45 H 9.240659 9.541348 2.745902 10.611878 10.883768 46 H 7.390982 6.660384 2.670816 8.642605 8.014189 47 H 11.251062 11.180449 4.655795 12.619630 12.559114 48 H 9.810313 8.867538 4.630082 11.036482 10.190900 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077948 8.854758 0.000000 24 C 7.822930 2.538639 9.811932 0.000000 25 C 2.090977 7.663040 5.632905 7.946354 0.000000 26 C 8.830674 3.025702 11.106259 1.403773 9.025305 27 C 8.031093 3.778098 9.783532 1.403212 7.805847 28 C 9.876405 4.409679 12.213745 2.425948 9.857878 29 C 9.165572 4.960027 11.018932 2.426825 8.749838 30 C 10.033519 5.219238 12.179912 2.803774 9.736799 31 C 11.262225 6.624175 13.451616 4.232354 10.816412 32 H 4.950273 4.211314 4.844226 5.688429 6.038185 33 H 3.198284 3.824958 6.132056 4.663249 3.871270 34 H 2.646830 4.614806 5.108140 6.064822 4.137726 35 H 6.410498 4.871160 5.727882 4.901398 6.527615 36 H 6.153622 5.781469 4.316398 6.398543 6.582249 37 H 7.009698 4.633989 5.933043 5.355794 7.593166 38 H 3.677170 5.671229 5.124641 5.634722 3.139006 39 H 4.687866 7.285991 3.372942 7.434715 4.277019 40 H 5.057937 8.515109 2.162728 9.989814 6.336213 41 H 5.779421 9.439991 2.145514 9.850574 5.539736 42 H 1.081145 6.945181 5.175627 8.212581 3.150593 43 H 7.615053 1.080595 9.826146 2.948869 8.471594 44 H 3.136721 8.480725 6.223412 8.507928 1.081489 45 H 8.950224 2.727993 11.343160 2.165823 9.370954 46 H 7.464026 4.044412 8.887648 2.147325 7.138156 47 H 10.707050 5.068363 13.198935 3.408810 10.747363 48 H 9.519451 5.902180 11.178825 3.409979 8.883706 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709290 5.018249 6.821905 6.252954 7.061957 34 H 7.066448 6.556460 8.293582 7.862303 8.651163 35 H 6.254611 4.670147 7.192373 5.859893 7.028210 36 H 7.706281 6.351246 8.763587 7.593664 8.719450 37 H 6.540789 5.517308 7.632616 6.772108 7.738318 38 H 6.935355 5.327409 7.797741 6.402673 7.570093 39 H 8.812972 7.053303 9.703387 8.130284 9.404392 40 H 11.149521 10.261395 12.389643 11.593480 12.598816 41 H 11.224030 9.516254 12.161628 10.597827 11.881622 42 H 9.152996 8.578545 10.278544 9.768746 10.564599 43 H 2.917315 4.325188 4.254350 5.325432 5.300757 44 H 9.584341 8.219559 10.304779 9.043010 10.060148 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381651 3.252015 0.000000 34 H 10.014259 2.606444 1.778893 0.000000 35 H 8.269180 3.059450 4.266036 4.749278 0.000000 36 H 9.998180 2.496876 4.716633 4.527122 1.776036 37 H 9.046013 2.473907 4.854755 4.877652 1.774137 38 H 8.739854 4.034339 2.600868 3.460905 3.492483 39 H 10.554815 4.319101 4.530184 4.581184 3.546099 40 H 13.957618 4.494128 6.149624 4.650798 6.438530 41 H 13.028006 5.806063 6.602122 6.116135 5.556528 42 H 11.839141 4.914933 3.580440 2.546762 6.846242 43 H 6.635086 5.143175 4.667332 5.397671 5.926733 44 H 11.043174 6.969127 4.766305 5.189946 7.122161 45 H 4.580846 6.844872 5.869383 7.053099 6.735433 46 H 4.596604 5.573740 4.579874 6.083540 3.784465 47 H 2.676157 8.956404 7.686214 9.113869 8.220977 48 H 2.676175 8.048882 6.773223 8.408159 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990047 4.822005 0.000000 39 H 3.171050 4.711908 2.412315 0.000000 40 H 4.931724 6.133103 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420206 7.187038 4.508467 5.357807 4.701330 43 H 6.815380 5.592315 6.667689 8.347304 9.354739 44 H 7.266268 8.338896 3.663047 4.661382 7.154452 45 H 8.031082 6.780888 7.434444 9.307921 11.178518 46 H 5.501885 4.871620 4.463105 6.051657 9.516052 47 H 9.757535 8.561705 8.811093 10.753987 13.285810 48 H 7.827131 7.163645 6.518286 8.116578 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485518 7.610427 0.000000 44 H 5.807394 4.167790 9.291547 0.000000 45 H 11.655236 9.150356 2.249897 10.011759 0.000000 46 H 8.507508 8.072103 4.798736 7.528609 4.298429 47 H 13.207480 11.062106 4.700785 11.199849 2.451540 48 H 10.549765 10.209350 6.348170 9.061960 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361647816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2360 2252. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003064 -0.000002096 2 9 0.000000306 -0.000002325 -0.000000748 3 9 -0.000000223 0.000001402 -0.000000216 4 8 -0.000000224 0.000001523 0.000000617 5 7 0.000000020 -0.000000883 0.000002871 6 7 0.000000148 -0.000000166 -0.000001445 7 7 -0.000000357 0.000000239 0.000003947 8 7 -0.000000223 -0.000001013 0.000005267 9 7 -0.000000346 0.000002445 -0.000000007 10 6 -0.000000086 0.000000042 0.000000140 11 6 0.000000042 -0.000000338 -0.000001767 12 6 0.000000062 -0.000001282 0.000001326 13 6 -0.000000086 0.000000398 -0.000000043 14 6 -0.000000040 0.000001093 -0.000002849 15 6 0.000000130 -0.000001171 -0.000001594 16 6 0.000000196 -0.000000750 -0.000000483 17 6 -0.000000167 0.000001971 0.000000468 18 6 0.000000249 -0.000001198 -0.000001283 19 6 0.000000053 -0.000000493 -0.000000484 20 6 -0.000000291 0.000002349 0.000000252 21 6 0.000000291 -0.000002142 0.000003877 22 6 0.000000390 -0.000002867 -0.000001948 23 6 -0.000000086 0.000001088 -0.000000095 24 6 0.000000080 -0.000000453 -0.000001139 25 6 -0.000000037 0.000000258 0.000005011 26 6 0.000000170 -0.000001357 -0.000001325 27 6 -0.000000117 0.000001238 -0.000000760 28 6 0.000000085 -0.000000621 -0.000000987 29 6 -0.000000256 0.000001985 -0.000000481 30 6 -0.000000133 0.000001052 -0.000000527 31 6 -0.000000049 0.000001869 -0.000000365 32 1 0.000000267 -0.000001373 -0.000002124 33 1 0.000000114 -0.000001509 0.000001438 34 1 0.000000291 -0.000002513 0.000000880 35 1 -0.000000150 0.000002075 -0.000002455 36 1 -0.000000075 0.000001572 -0.000002912 37 1 0.000000085 0.000000710 -0.000004109 38 1 -0.000000236 0.000001525 0.000001786 39 1 -0.000000410 0.000002933 0.000000642 40 1 0.000000209 -0.000001464 -0.000000806 41 1 -0.000000456 0.000003569 0.000000534 42 1 0.000000218 -0.000003027 0.000003477 43 1 0.000000493 -0.000003826 -0.000002056 44 1 -0.000000411 0.000001234 0.000006073 45 1 0.000000414 -0.000002638 -0.000001614 46 1 -0.000000224 0.000001938 -0.000000650 47 1 0.000000205 -0.000001326 -0.000001103 48 1 -0.000000392 0.000003291 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001649 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 0.000000035 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= -3.14D-11 DEPred=-1.23D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.38179091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59644 0.40356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 -0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 -0.00000 0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08493 0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 -0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 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-0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.492448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715055 2.562905 2 9 0 -3.569145 -1.141881 1.732319 3 9 0 -7.010472 -1.112023 -1.437615 4 8 0 -0.873476 0.289518 -1.258826 5 7 0 -2.130151 2.040755 0.730030 6 7 0 1.550130 -1.017929 0.230149 7 7 0 -1.822761 2.742860 -0.383047 8 7 0 -3.484053 3.761746 0.750016 9 7 0 8.660230 0.931278 -1.670421 10 6 0 -1.561190 -0.210099 -0.138946 11 6 0 -0.886813 -1.562558 0.256365 12 6 0 -1.437737 0.801624 1.025177 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805412 -2.514203 -0.940378 15 6 0 0.478305 -1.383663 0.866438 16 6 0 -3.968969 -0.907072 0.462171 17 6 0 -3.519361 -0.243090 -1.770073 18 6 0 2.652039 -0.968861 1.055483 19 6 0 -5.304215 -1.134348 0.171267 20 6 0 -4.851056 -0.457124 -2.113405 21 6 0 -3.121527 2.659972 1.389429 22 6 0 2.404127 -1.316511 2.361229 23 6 0 -5.722505 -0.899726 -1.130311 24 6 0 3.948663 -0.565586 0.491680 25 6 0 -2.664982 3.762545 -0.327570 26 6 0 5.114084 -0.524619 1.273148 27 6 0 4.033017 -0.209923 -0.863086 28 6 0 6.325901 -0.140928 0.723250 29 6 0 5.239891 0.175406 -1.424864 30 6 0 6.396328 0.212366 -0.632985 31 6 0 7.644072 0.608581 -1.204820 32 1 0 -1.527244 -2.012062 1.021194 33 1 0 -0.379682 1.026511 1.181822 34 1 0 -1.858863 0.401624 1.947328 35 1 0 -0.152156 -2.101184 -1.710367 36 1 0 -1.796919 -2.678407 -1.369967 37 1 0 -0.404161 -3.480214 -0.623016 38 1 0 -1.071867 1.244829 -1.315724 39 1 0 -2.815575 0.094666 -2.522319 40 1 0 -5.989143 -1.481703 0.935506 41 1 0 -5.210969 -0.286998 -3.121825 42 1 0 -3.534963 2.283557 2.314771 43 1 0 3.087242 -1.361448 3.197303 44 1 0 -2.679218 4.528686 -1.090750 45 1 0 5.081684 -0.795751 2.323094 46 1 0 3.134176 -0.240055 -1.468332 47 1 0 7.219921 -0.113484 1.336938 48 1 0 5.293131 0.448546 -2.473433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611312 4.273463 6.297539 0.000000 5 N 5.076311 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130548 4.811434 7 N 5.931105 4.755612 6.548631 2.772547 1.351437 8 N 7.156890 5.001772 6.401170 4.786119 2.189809 9 N 9.352730 12.862124 15.805068 9.564142 11.109700 10 C 3.861736 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484635 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401000 5.659775 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140701 5.872965 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641252 11.141068 5.200817 6.618293 25 C 7.073237 5.395744 6.623963 4.017294 2.090245 26 C 4.702503 8.717242 12.437770 6.551686 7.704224 27 C 4.977126 8.086875 11.095158 4.947700 6.751905 28 C 6.077595 9.996602 13.545154 7.479635 8.732961 29 C 6.294649 9.449982 12.317834 6.116686 7.901938 30 C 6.767109 10.331471 13.496063 7.297101 8.826192 31 C 8.191692 11.722931 14.757043 8.523693 10.066290 32 H 2.767191 2.330724 6.076315 3.305023 4.107749 33 H 3.271536 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313806 6.347286 3.356037 2.059651 35 H 4.384789 4.944508 6.934647 2.537646 5.198428 36 H 4.784298 3.889200 5.444196 3.110253 5.176053 37 H 3.821155 4.586124 7.065072 3.851674 5.940613 38 H 5.208553 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851603 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867151 3.474773 6.139180 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186280 6.699523 44 H 8.006417 6.396642 7.120230 4.610803 3.131536 45 H 4.433272 8.677883 12.667407 7.033626 7.911649 46 H 4.909590 7.482778 10.182100 4.047915 6.143943 47 H 6.775666 10.845177 14.532697 8.509023 9.614204 48 H 7.118504 9.937693 12.445358 6.287098 8.240292 6 7 8 9 10 6 N 0.000000 7 N 5.088805 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613481 10.715982 12.702507 0.000000 10 C 3.235603 2.974555 4.501468 10.398345 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609079 10.452367 1.547258 13 C 4.676023 3.424878 4.416611 11.840958 1.535096 14 C 3.026144 5.383523 7.029942 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317708 4.702750 12.939248 2.577695 17 C 5.504635 3.703807 4.731893 12.236483 2.548745 18 C 1.377602 5.989164 7.753940 6.865816 4.444511 19 C 6.855586 5.240279 5.255443 14.236022 3.867907 20 C 6.839731 4.733350 5.278896 13.589655 3.844831 21 C 6.057661 2.198939 1.324455 12.294749 3.606645 22 C 2.315159 6.471177 7.940741 7.774675 4.816509 23 C 7.399732 5.388398 5.502328 14.508871 4.333005 24 C 2.454786 6.709717 8.604523 5.395753 5.557206 25 C 6.397746 1.323696 1.353540 11.750734 4.127449 26 C 3.746061 7.844694 9.621568 4.833155 6.830243 27 C 2.830684 6.575676 8.653474 4.833759 5.640881 28 C 4.880602 8.714404 10.557783 3.511179 7.934379 29 C 4.216332 7.586716 9.679832 3.511461 6.932309 30 C 5.073881 8.603448 10.589275 2.591980 7.984025 31 C 6.468446 9.739168 11.730260 1.163398 9.302858 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734437 4.159939 9.479682 2.160925 34 H 4.072476 3.303534 3.919849 11.136425 2.194391 35 H 2.799432 5.293152 7.178368 9.319633 2.833891 36 H 4.064516 5.510428 6.986868 11.066709 2.768307 37 H 3.257298 6.387227 7.988551 10.135161 3.502384 38 H 3.792712 1.917765 4.052258 9.743605 1.934183 39 H 5.279520 3.546138 4.960093 11.537753 2.710504 40 H 7.586386 6.078178 5.814090 15.073734 4.730559 41 H 7.581718 5.306684 5.862228 14.000033 4.714273 42 H 6.411211 3.228129 2.153159 12.900897 4.016818 43 H 3.359274 7.332966 8.684368 7.746581 5.836444 44 H 7.099092 2.103221 2.150437 11.910518 4.961049 45 H 4.111163 8.216832 9.829405 5.633541 7.108615 46 H 2.449312 5.886158 8.045896 5.652444 4.880024 47 H 5.847182 9.637798 11.398989 3.494314 8.904801 48 H 4.844581 7.763344 9.920025 3.495027 7.270857 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582757 7.054375 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689302 8.338096 6.625600 4.732210 27 C 5.223746 5.875195 7.086104 5.359671 4.123699 28 C 7.366292 7.826470 9.445890 7.697774 5.979905 29 C 6.586619 7.140417 8.356272 6.634336 5.509397 30 C 7.548870 8.029278 9.459570 7.706733 6.310196 31 C 8.923278 9.353576 10.760035 9.011963 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766643 3.870783 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633609 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947997 5.465569 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362571 6.836596 8.595472 6.947030 4.864009 46 H 4.570771 5.310844 6.255373 4.579393 3.716536 47 H 8.305816 8.711466 10.422779 8.680759 6.876344 48 H 7.048974 7.594045 8.615167 6.951285 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309118 6.827446 4.543667 4.997739 22 C 6.662613 7.301206 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809668 1.470285 9.275877 9.177869 25 C 4.912168 4.342337 7.250500 5.585154 5.076783 26 C 9.127201 9.158430 2.511253 10.494135 10.525080 27 C 8.140891 7.606717 2.482739 9.439722 8.975030 28 C 10.326640 10.156589 3.780623 11.685511 11.535638 29 C 9.462334 8.776036 3.762771 10.744359 10.134169 30 C 10.482933 9.991062 4.273865 11.805218 11.364132 31 C 11.829572 11.210133 5.702428 13.137334 12.573363 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492568 3.631640 5.471888 5.749163 34 H 2.893255 4.122133 4.798110 4.169418 5.116660 35 H 4.551251 3.846316 4.098242 5.569473 4.994500 36 H 3.348456 3.009595 5.347764 4.130453 3.848968 37 H 4.528416 4.636722 4.297047 5.490401 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102325 4.405331 5.371422 43 H 7.581393 8.341029 2.220567 8.923285 9.593643 44 H 5.798490 4.892562 7.953091 6.368143 5.533625 45 H 9.240657 9.541354 2.745902 10.611876 10.883773 46 H 7.390969 6.660377 2.670815 8.642597 8.014185 47 H 11.251055 11.180451 4.655795 12.619624 12.559117 48 H 9.810299 8.867530 4.630082 11.036472 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822900 2.538640 9.811931 0.000000 25 C 2.090977 7.663049 5.632904 7.946332 0.000000 26 C 8.830653 3.025703 11.106258 1.403773 9.025295 27 C 8.031042 3.778098 9.783529 1.403212 7.805798 28 C 9.876373 4.409680 12.213744 2.425948 9.857855 29 C 9.165513 4.960027 11.018929 2.426825 8.749779 30 C 10.033469 5.219239 12.179910 2.803774 9.736755 31 C 11.262169 6.624175 13.451613 4.232355 10.816360 32 H 4.950276 4.211313 4.844221 5.688429 6.038186 33 H 3.198282 3.824963 6.132056 4.663222 3.871271 34 H 2.646830 4.614801 5.108141 6.064797 4.137726 35 H 6.410499 4.871158 5.727892 4.901406 6.527613 36 H 6.153628 5.781467 4.316407 6.398550 6.582248 37 H 7.009701 4.633984 5.933047 5.355808 7.593166 38 H 3.677171 5.671242 5.124639 5.634717 3.139005 39 H 4.687875 7.285997 3.372942 7.434718 4.277024 40 H 5.057938 8.515102 2.162728 9.989807 6.336209 41 H 5.779430 9.439993 2.145514 9.850578 5.539739 42 H 1.081145 6.945174 5.175638 8.212547 3.150593 43 H 7.615054 1.080595 9.826142 2.948870 8.471606 44 H 3.136721 8.480736 6.223409 8.507908 1.081489 45 H 8.950219 2.727995 11.343162 2.165823 9.370961 46 H 7.463965 4.044411 8.887644 2.147325 7.138094 47 H 10.707024 5.068364 13.198934 3.408810 10.747348 48 H 9.519379 5.902180 11.178821 3.409979 8.883630 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709274 5.018200 6.821880 6.252903 7.061917 34 H 7.066430 6.556422 8.293557 7.862262 8.651128 35 H 6.254614 4.670164 7.192379 5.859910 7.028223 36 H 7.706284 6.351260 8.763593 7.593679 8.719462 37 H 6.540796 5.517335 7.632627 6.772137 7.738340 38 H 6.935358 5.327385 7.797738 6.402646 7.570076 39 H 8.812978 7.053301 9.703392 8.130281 9.404393 40 H 11.149514 10.261387 12.389635 11.593471 12.598807 41 H 11.224036 9.516256 12.161633 10.597829 11.881626 42 H 9.152969 8.578493 10.278507 9.768686 10.564547 43 H 2.917317 4.325188 4.254352 5.325433 5.300759 44 H 9.584335 8.219511 10.304760 9.042952 10.060105 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381607 3.252019 0.000000 34 H 10.014222 2.606449 1.778893 0.000000 35 H 8.269194 3.059450 4.266029 4.749276 0.000000 36 H 9.998193 2.496876 4.716631 4.527126 1.776036 37 H 9.046037 2.473907 4.854752 4.877653 1.774137 38 H 8.739834 4.034339 2.600869 3.460905 3.492480 39 H 10.554815 4.319095 4.530185 4.581186 3.546100 40 H 13.957608 4.494126 6.149624 4.650798 6.438541 41 H 13.028010 5.806056 6.602123 6.116137 5.556534 42 H 11.839082 4.914939 3.580438 2.546762 6.846245 43 H 6.635088 5.143173 4.667341 5.397668 5.926730 44 H 11.043122 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844873 5.869383 7.053092 6.735432 46 H 4.596605 5.573740 4.579815 6.083496 3.784490 47 H 2.676157 8.956404 7.686196 9.113848 8.220981 48 H 2.676175 8.048883 6.773163 8.408112 6.060903 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711904 2.412316 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357817 4.701336 43 H 6.815377 5.592308 6.667704 8.347311 9.354729 44 H 7.266265 8.338894 3.663046 4.661386 7.154446 45 H 8.031082 6.780885 7.434457 9.307931 11.178513 46 H 5.501903 4.871655 4.463068 6.051650 9.516043 47 H 9.757539 8.561712 8.811094 10.753993 13.285802 48 H 7.827150 7.163681 6.518248 8.116572 11.943049 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485520 7.610422 0.000000 44 H 5.807395 4.167790 9.291563 0.000000 45 H 11.655243 9.150345 2.249900 10.011771 0.000000 46 H 8.507508 8.072044 4.798736 7.528547 4.298429 47 H 13.207486 11.062074 4.700787 11.199838 2.451540 48 H 10.549765 10.209280 6.348170 9.061882 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367450650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2851 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3099 1662. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000560 -0.000003177 -0.000002076 2 9 0.000000310 -0.000002342 -0.000000750 3 9 -0.000000163 0.000001404 -0.000000202 4 8 -0.000000179 0.000001471 0.000000601 5 7 -0.000000089 -0.000001030 0.000002980 6 7 0.000000237 -0.000000227 -0.000001563 7 7 -0.000000051 0.000000299 0.000003793 8 7 -0.000000055 -0.000001178 0.000005338 9 7 -0.000000365 0.000002419 -0.000000008 10 6 -0.000000053 0.000000157 0.000000057 11 6 0.000000052 -0.000000441 -0.000001736 12 6 0.000000085 -0.000001277 0.000001292 13 6 -0.000000106 0.000000388 -0.000000016 14 6 -0.000000020 0.000001067 -0.000002889 15 6 0.000000091 -0.000001029 -0.000001519 16 6 0.000000165 -0.000000762 -0.000000447 17 6 -0.000000251 0.000001987 0.000000375 18 6 0.000000138 -0.000001257 -0.000001276 19 6 0.000000111 -0.000000508 -0.000000410 20 6 -0.000000232 0.000002356 0.000000268 21 6 0.000000107 -0.000001881 0.000003805 22 6 0.000000342 -0.000002781 -0.000001865 23 6 -0.000000183 0.000001086 -0.000000192 24 6 0.000000106 -0.000000431 -0.000001207 25 6 -0.000000331 0.000000302 0.000005146 26 6 0.000000295 -0.000001328 -0.000001237 27 6 -0.000000135 0.000001239 -0.000000800 28 6 0.000000110 -0.000000628 -0.000000919 29 6 -0.000000282 0.000001978 -0.000000485 30 6 -0.000000226 0.000001017 -0.000000535 31 6 0.000000029 0.000001910 -0.000000383 32 1 0.000000251 -0.000001356 -0.000002107 33 1 0.000000159 -0.000001517 0.000001435 34 1 0.000000278 -0.000002515 0.000000876 35 1 -0.000000148 0.000002085 -0.000002444 36 1 -0.000000062 0.000001588 -0.000002897 37 1 0.000000071 0.000000729 -0.000004096 38 1 -0.000000270 0.000001535 0.000001829 39 1 -0.000000390 0.000002954 0.000000673 40 1 0.000000198 -0.000001474 -0.000000812 41 1 -0.000000475 0.000003565 0.000000543 42 1 0.000000237 -0.000003024 0.000003415 43 1 0.000000518 -0.000003794 -0.000002090 44 1 -0.000000372 0.000001180 0.000006094 45 1 0.000000356 -0.000002629 -0.000001657 46 1 -0.000000212 0.000001919 -0.000000655 47 1 0.000000225 -0.000001309 -0.000001110 48 1 -0.000000382 0.000003260 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000036 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= 5.73D-11 DEPred=-5.49D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.26239086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35924 0.64076 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 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-0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 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 0.000014 0.000004 NO Predicted change in Energy=-6.625410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715037 2.562908 2 9 0 -3.569147 -1.141891 1.732314 3 9 0 -7.010467 -1.112031 -1.437627 4 8 0 -0.873476 0.289529 -1.258819 5 7 0 -2.130162 2.040756 0.730040 6 7 0 1.550132 -1.017925 0.230149 7 7 0 -1.822770 2.742866 -0.383033 8 7 0 -3.484072 3.761741 0.750027 9 7 0 8.660240 0.931247 -1.670432 10 6 0 -1.561191 -0.210094 -0.138942 11 6 0 -0.886810 -1.562552 0.256366 12 6 0 -1.437744 0.801626 1.025185 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805407 -2.514194 -0.940379 15 6 0 0.478307 -1.383654 0.866439 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519359 -0.243083 -1.770074 18 6 0 2.652041 -0.968853 1.055483 19 6 0 -5.304213 -1.134357 0.171258 20 6 0 -4.851051 -0.457121 -2.113410 21 6 0 -3.121544 2.659965 1.389436 22 6 0 2.404128 -1.316495 2.361230 23 6 0 -5.722501 -0.899731 -1.130320 24 6 0 3.948666 -0.565585 0.491678 25 6 0 -2.664995 3.762547 -0.327556 26 6 0 5.114085 -0.524607 1.273149 27 6 0 4.033025 -0.209941 -0.863093 28 6 0 6.325904 -0.140924 0.723249 29 6 0 5.239900 0.175380 -1.424873 30 6 0 6.396335 0.212351 -0.632991 31 6 0 7.644080 0.608557 -1.204829 32 1 0 -1.527240 -2.012059 1.021194 33 1 0 -0.379691 1.026517 1.181833 34 1 0 -1.858872 0.401622 1.947333 35 1 0 -0.152153 -2.101172 -1.710367 36 1 0 -1.796914 -2.678400 -1.369968 37 1 0 -0.404153 -3.480205 -0.623019 38 1 0 -1.071869 1.244841 -1.315714 39 1 0 -2.815572 0.094678 -2.522317 40 1 0 -5.989142 -1.481719 0.935493 41 1 0 -5.210963 -0.286991 -3.121830 42 1 0 -3.534983 2.283545 2.314775 43 1 0 3.087243 -1.361427 3.197305 44 1 0 -2.679231 4.528692 -1.090732 45 1 0 5.081682 -0.795723 2.323098 46 1 0 3.134185 -0.240081 -1.468341 47 1 0 7.219922 -0.113471 1.336939 48 1 0 5.293142 0.448505 -2.473446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076302 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130549 4.811443 7 N 5.931094 4.755614 6.548634 2.772548 1.351437 8 N 7.156881 5.001773 6.401167 4.786118 2.189809 9 N 9.352730 12.862133 15.805069 9.564150 11.109727 10 C 3.861732 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919231 14 C 3.916038 4.082249 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260289 9.979988 4.400999 5.659782 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959653 3.843439 6.110971 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140696 5.872963 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641257 11.141069 5.200819 6.618307 25 C 7.073227 5.395746 6.623964 4.017294 2.090244 26 C 4.702503 8.717247 12.437770 6.551684 7.704231 27 C 4.977127 8.086883 11.095159 4.947708 6.751931 28 C 6.077595 9.996608 13.545155 7.479636 8.732974 29 C 6.294649 9.449991 12.317836 6.116696 7.901967 30 C 6.767109 10.331479 13.496065 7.297107 8.826215 31 C 8.191692 11.722940 14.757044 8.523699 10.066316 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271524 3.895850 7.443262 2.596875 2.072908 34 H 3.416541 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944504 6.934642 2.537647 5.198429 36 H 4.784301 3.889193 5.444192 3.110256 5.176052 37 H 3.821162 4.586119 7.065070 3.851675 5.940613 38 H 5.208544 4.606882 6.390356 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851600 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454048 42 H 5.867145 3.474772 6.139173 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186275 6.699520 44 H 8.006406 6.396644 7.120231 4.610803 3.131536 45 H 4.433272 8.677885 12.667406 7.033620 7.911646 46 H 4.909590 7.482788 10.182102 4.047930 6.143976 47 H 6.775666 10.845182 14.532698 8.509022 9.614213 48 H 7.118505 9.937703 12.445360 6.287112 8.240330 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716009 12.702544 0.000000 10 C 3.235607 2.974555 4.501467 10.398354 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587514 2.428937 3.609079 10.452388 1.547258 13 C 4.676025 3.424880 4.416609 11.840964 1.535096 14 C 3.026139 5.383525 7.029941 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702750 12.939255 2.577695 17 C 5.504635 3.703808 4.731889 12.236486 2.548745 18 C 1.377602 5.989168 7.753948 6.865817 4.444513 19 C 6.855587 5.240282 5.255441 14.236028 3.867907 20 C 6.839731 4.733351 5.278891 13.589657 3.844831 21 C 6.057672 2.198940 1.324455 12.294783 3.606644 22 C 2.315159 6.471171 7.940740 7.774675 4.816507 23 C 7.399733 5.388400 5.502325 14.508874 4.333005 24 C 2.454786 6.709728 8.604539 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750767 4.127449 26 C 3.746061 7.844698 9.621577 4.833155 6.830244 27 C 2.830684 6.575702 8.653505 4.833759 5.640890 28 C 4.880602 8.714413 10.557800 3.511179 7.934383 29 C 4.216333 7.586746 9.679869 3.511461 6.932319 30 C 5.073881 8.603469 10.589304 2.591980 7.984032 31 C 6.468447 9.739193 11.730294 1.163398 9.302866 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968108 2.734436 4.159939 9.479706 2.160925 34 H 4.072486 3.303534 3.919849 11.136446 2.194391 35 H 2.799428 5.293154 7.178368 9.319625 2.833891 36 H 4.064513 5.510430 6.986866 11.066702 2.768307 37 H 3.257291 6.387228 7.988550 10.135147 3.502384 38 H 3.792716 1.917766 4.052258 9.743619 1.934183 39 H 5.279520 3.546137 4.960087 11.537756 2.710504 40 H 7.586387 6.078181 5.814090 15.073740 4.730559 41 H 7.581717 5.306685 5.862223 14.000033 4.714273 42 H 6.411222 3.228129 2.153158 12.900931 4.016817 43 H 3.359273 7.332958 8.684365 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910552 4.961049 45 H 4.111163 8.216826 9.829404 5.633541 7.108612 46 H 2.449313 5.886194 8.045935 5.652444 4.880037 47 H 5.847182 9.637803 11.399001 3.494314 8.904803 48 H 4.844581 7.763384 9.920071 3.495027 7.270870 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574600 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439055 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582769 7.054378 5.333767 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174295 6.689309 8.338097 6.625598 4.732210 27 C 5.223746 5.875217 7.086110 5.359662 4.123700 28 C 7.366292 7.826481 9.445893 7.697770 5.979906 29 C 6.586619 7.140441 8.356279 6.634326 5.509398 30 C 7.548870 8.029296 9.459575 7.706726 6.310196 31 C 8.923278 9.353596 10.760041 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133361 35 H 2.167457 4.190730 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147964 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943452 6.408190 5.626058 43 H 4.947997 5.465566 7.199423 5.796725 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836595 8.595470 6.947031 4.864009 46 H 4.570771 5.310872 6.255382 4.579380 3.716536 47 H 8.305816 8.711474 10.422780 8.680758 6.876344 48 H 7.048974 7.594073 8.615176 6.951272 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309113 6.827455 4.543665 4.997735 22 C 6.662614 7.301204 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809669 1.470285 9.275880 9.177869 25 C 4.912169 4.342335 7.250505 5.585155 5.076782 26 C 9.127204 9.158429 2.511253 10.494137 10.525079 27 C 8.140897 7.606721 2.482740 9.439727 8.975032 28 C 10.326643 10.156589 3.780623 11.685514 11.535638 29 C 9.462341 8.776040 3.762771 10.744365 10.134172 30 C 10.482939 9.991064 4.273865 11.805222 11.364134 31 C 11.829578 11.210136 5.702428 13.137338 12.573365 32 H 2.737797 3.858625 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169418 5.116660 35 H 4.551247 3.846314 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528413 4.636723 4.297043 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803133 7.102336 4.405326 5.371415 43 H 7.581394 8.341027 2.220567 8.923287 9.593643 44 H 5.798492 4.892562 7.953094 6.368146 5.533625 45 H 9.240657 9.541351 2.745902 10.611876 10.883770 46 H 7.390977 6.660383 2.670816 8.642603 8.014189 47 H 11.251058 11.180451 4.655795 12.619627 12.559116 48 H 9.810307 8.867536 4.630082 11.036479 10.190900 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822916 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632904 7.946345 0.000000 26 C 8.830664 3.025703 11.106259 1.403773 9.025300 27 C 8.031071 3.778098 9.783532 1.403212 7.805827 28 C 9.876389 4.409680 12.213745 2.425948 9.857868 29 C 9.165547 4.960027 11.018932 2.426825 8.749814 30 C 10.033497 5.219238 12.179912 2.803774 9.736781 31 C 11.262200 6.624175 13.451616 4.232355 10.816390 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824961 6.132056 4.663237 3.871271 34 H 2.646830 4.614802 5.108140 6.064810 4.137726 35 H 6.410499 4.871159 5.727888 4.901402 6.527614 36 H 6.153625 5.781468 4.316403 6.398546 6.582248 37 H 7.009699 4.633987 5.933045 5.355800 7.593166 38 H 3.677170 5.671235 5.124640 5.634721 3.139006 39 H 4.687870 7.285994 3.372942 7.434718 4.277021 40 H 5.057937 8.515105 2.162728 9.989810 6.336211 41 H 5.779425 9.439992 2.145514 9.850577 5.539737 42 H 1.081145 6.945177 5.175631 8.212565 3.150593 43 H 7.615053 1.080595 9.826143 2.948870 8.471600 44 H 3.136721 8.480731 6.223410 8.507920 1.081489 45 H 8.950220 2.727994 11.343161 2.165823 9.370956 46 H 7.464001 4.044412 8.887648 2.147325 7.138132 47 H 10.707037 5.068364 13.198935 3.408810 10.747356 48 H 9.519421 5.902180 11.178825 3.409979 8.883675 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394485 33 H 5.709282 5.018227 6.821892 6.252931 7.061939 34 H 7.066439 6.556443 8.293569 7.862285 8.651147 35 H 6.254613 4.670154 7.192376 5.859900 7.028216 36 H 7.706283 6.351251 8.763590 7.593670 8.719455 37 H 6.540793 5.517319 7.632621 6.772120 7.738327 38 H 6.935357 5.327400 7.797740 6.402663 7.570087 39 H 8.812976 7.053304 9.703391 8.130285 9.404394 40 H 11.149517 10.261392 12.389639 11.593476 12.598812 41 H 11.224033 9.516257 12.161631 10.597830 11.881626 42 H 9.152982 8.578523 10.278526 9.768720 10.564575 43 H 2.917316 4.325188 4.254352 5.325433 5.300758 44 H 9.584338 8.219540 10.304771 9.042987 10.060131 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381631 3.252017 0.000000 34 H 10.014242 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266032 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527124 1.776036 37 H 9.046023 2.473907 4.854753 4.877652 1.774137 38 H 8.739847 4.034339 2.600869 3.460905 3.492482 39 H 10.554817 4.319098 4.530184 4.581185 3.546100 40 H 13.957614 4.494127 6.149624 4.650798 6.438536 41 H 13.028010 5.806059 6.602122 6.116136 5.556532 42 H 11.839115 4.914936 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667337 5.397668 5.926731 44 H 11.043153 6.969127 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869381 7.053093 6.735433 46 H 4.596605 5.573740 4.579849 6.083521 3.784475 47 H 2.676157 8.956404 7.686205 9.113858 8.220980 48 H 2.676175 8.048882 6.773197 8.408139 6.060889 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171047 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420211 7.187040 4.508468 5.357811 4.701333 43 H 6.815378 5.592311 6.667697 8.347307 9.354733 44 H 7.266267 8.338895 3.663046 4.661384 7.154449 45 H 8.031083 6.780888 7.434450 9.307926 11.178515 46 H 5.501892 4.871633 4.463091 6.051656 9.516049 47 H 9.757537 8.561709 8.811094 10.753991 13.285806 48 H 7.827138 7.163660 6.518272 8.116578 11.943056 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485519 7.610424 0.000000 44 H 5.807394 4.167790 9.291555 0.000000 45 H 11.655239 9.150348 2.249899 10.011764 0.000000 46 H 8.507510 8.072079 4.798736 7.528585 4.298429 47 H 13.207484 11.062090 4.700786 11.199844 2.451540 48 H 10.549767 10.209321 6.348170 9.061929 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364164639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003167 -0.000002112 2 9 0.000000311 -0.000002329 -0.000000754 3 9 -0.000000158 0.000001410 -0.000000201 4 8 -0.000000205 0.000001484 0.000000600 5 7 0.000000053 -0.000000987 0.000002843 6 7 0.000000061 -0.000000235 -0.000001334 7 7 -0.000000248 0.000000354 0.000003823 8 7 -0.000000100 -0.000001039 0.000005272 9 7 -0.000000299 0.000002455 -0.000000032 10 6 0.000000001 0.000000078 0.000000098 11 6 0.000000128 -0.000000388 -0.000001657 12 6 0.000000095 -0.000001332 0.000001325 13 6 -0.000000045 0.000000412 0.000000001 14 6 -0.000000013 0.000001094 -0.000002865 15 6 0.000000205 -0.000001056 -0.000001679 16 6 0.000000112 -0.000000788 -0.000000386 17 6 -0.000000269 0.000001984 0.000000327 18 6 0.000000231 -0.000001193 -0.000001499 19 6 0.000000065 -0.000000490 -0.000000492 20 6 -0.000000301 0.000002338 0.000000283 21 6 0.000000098 -0.000001954 0.000003898 22 6 0.000000416 -0.000002806 -0.000001890 23 6 -0.000000119 0.000001097 -0.000000145 24 6 0.000000102 -0.000000446 -0.000001165 25 6 -0.000000169 0.000000188 0.000005104 26 6 0.000000193 -0.000001344 -0.000001317 27 6 -0.000000122 0.000001229 -0.000000730 28 6 0.000000107 -0.000000616 -0.000000983 29 6 -0.000000242 0.000001983 -0.000000455 30 6 -0.000000119 0.000001063 -0.000000575 31 6 -0.000000195 0.000001829 -0.000000289 32 1 0.000000250 -0.000001358 -0.000002131 33 1 0.000000122 -0.000001505 0.000001434 34 1 0.000000272 -0.000002515 0.000000890 35 1 -0.000000159 0.000002072 -0.000002444 36 1 -0.000000078 0.000001576 -0.000002912 37 1 0.000000071 0.000000727 -0.000004109 38 1 -0.000000260 0.000001536 0.000001813 39 1 -0.000000378 0.000002942 0.000000651 40 1 0.000000212 -0.000001462 -0.000000808 41 1 -0.000000455 0.000003564 0.000000546 42 1 0.000000219 -0.000003037 0.000003480 43 1 0.000000557 -0.000003812 -0.000002009 44 1 -0.000000395 0.000001191 0.000006100 45 1 0.000000390 -0.000002643 -0.000001630 46 1 -0.000000203 0.000001936 -0.000000649 47 1 0.000000213 -0.000001323 -0.000001106 48 1 -0.000000390 0.000003283 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 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= -3.32D-11 DEPred=-6.63D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-3.85766974D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74923 0.25077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 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0.00000 -0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 -0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 -0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 -0.00000 0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 -0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 -0.00000 0.00000 0.00000 3.12089 D3 -0.00374 0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 D5 -2.80441 -0.00000 -0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 0.00000 -0.00000 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0.00592 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00000 0.00000 0.00000 1.24704 D32 -2.98836 0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00000 0.00000 0.00000 -0.82308 D35 1.22470 0.00000 0.00000 0.00000 0.00000 1.22470 D36 1.17225 0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93995 0.00000 0.00000 0.00000 0.00000 -2.93994 D38 -0.89216 0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 -0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 -0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 -0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 -0.00000 -0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 -0.00000 -0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 -0.00000 -0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 -0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 0.00000 -0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 0.00000 -0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 -0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 -0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 -0.00000 0.00000 0.00000 1.01964 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 D64 -1.24484 0.00000 0.00000 0.00000 0.00000 -1.24483 D65 -2.17191 0.00000 0.00000 0.00000 0.00000 -2.17191 D66 0.93835 0.00000 0.00000 0.00000 0.00000 0.93835 D67 -0.10964 0.00000 0.00000 0.00000 0.00000 -0.10964 D68 3.00062 0.00000 0.00000 0.00000 0.00000 3.00062 D69 -0.00117 -0.00000 -0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 -0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 0.00000 0.00000 -0.00000 0.00000 3.13916 D87 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11637 0.00000 0.00000 -0.00000 -0.00000 -3.11637 D90 0.02559 0.00000 0.00000 -0.00000 0.00000 0.02559 D91 0.02446 0.00000 0.00000 -0.00000 0.00000 0.02446 D92 -3.11676 0.00000 0.00000 -0.00000 0.00000 -3.11676 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 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-0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.208447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562906 2 9 0 -3.569145 -1.141887 1.732317 3 9 0 -7.010470 -1.112026 -1.437620 4 8 0 -0.873476 0.289523 -1.258823 5 7 0 -2.130156 2.040755 0.730035 6 7 0 1.550131 -1.017928 0.230149 7 7 0 -1.822765 2.742863 -0.383040 8 7 0 -3.484060 3.761744 0.750023 9 7 0 8.660234 0.931264 -1.670425 10 6 0 -1.561191 -0.210097 -0.138944 11 6 0 -0.886812 -1.562555 0.256365 12 6 0 -1.437740 0.801625 1.025180 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805410 -2.514198 -0.940379 15 6 0 0.478306 -1.383660 0.866438 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519361 -0.243086 -1.770074 18 6 0 2.652040 -0.968858 1.055483 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851054 -0.457122 -2.113407 21 6 0 -3.121534 2.659969 1.389434 22 6 0 2.404127 -1.316504 2.361229 23 6 0 -5.722503 -0.899728 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664987 3.762546 -0.327562 26 6 0 5.114083 -0.524609 1.273149 27 6 0 4.033022 -0.209936 -0.863090 28 6 0 6.325901 -0.140922 0.723251 29 6 0 5.239896 0.175390 -1.424869 30 6 0 6.396331 0.212359 -0.632988 31 6 0 7.644075 0.608570 -1.204824 32 1 0 -1.527242 -2.012061 1.021193 33 1 0 -0.379686 1.026513 1.181827 34 1 0 -1.858867 0.401622 1.947330 35 1 0 -0.152154 -2.101178 -1.710368 36 1 0 -1.796916 -2.678403 -1.369969 37 1 0 -0.404158 -3.480210 -0.623019 38 1 0 -1.071868 1.244835 -1.315719 39 1 0 -2.815575 0.094672 -2.522318 40 1 0 -5.989143 -1.481711 0.935500 41 1 0 -5.210967 -0.286994 -3.121827 42 1 0 -3.534970 2.283552 2.314774 43 1 0 3.087242 -1.361439 3.197303 44 1 0 -2.679223 4.528690 -1.090740 45 1 0 5.081681 -0.795730 2.323098 46 1 0 3.134182 -0.240075 -1.468338 47 1 0 7.219919 -0.113470 1.336941 48 1 0 5.293138 0.448519 -2.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076307 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811438 7 N 5.931100 4.755613 6.548633 2.772548 1.351436 8 N 7.156885 5.001773 6.401170 4.786119 2.189809 9 N 9.352730 12.862128 15.805069 9.564146 11.109712 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082252 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618299 25 C 7.073232 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717243 12.437770 6.551685 7.704224 27 C 4.977127 8.086879 11.095159 4.947705 6.751919 28 C 6.077595 9.996604 13.545154 7.479635 8.732964 29 C 6.294649 9.449987 12.317836 6.116692 7.901953 30 C 6.767109 10.331475 13.496064 7.297104 8.826202 31 C 8.191692 11.722935 14.757044 8.523696 10.066302 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944506 6.934646 2.537646 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821159 4.586122 7.065071 3.851675 5.940613 38 H 5.208549 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867148 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006412 6.396643 7.120232 4.610803 3.131536 45 H 4.433272 8.677882 12.667405 7.033622 7.911643 46 H 4.909590 7.482784 10.182102 4.047925 6.143963 47 H 6.775666 10.845178 14.532697 8.509022 9.614205 48 H 7.118505 9.937699 12.445360 6.287106 8.240313 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.715994 12.702523 0.000000 10 C 3.235605 2.974555 4.501468 10.398349 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587508 2.428937 3.609079 10.452377 1.547258 13 C 4.676024 3.424879 4.416611 11.840961 1.535096 14 C 3.026141 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317709 4.702751 12.939251 2.577695 17 C 5.504635 3.703808 4.731892 12.236485 2.548745 18 C 1.377602 5.989165 7.753943 6.865817 4.444512 19 C 6.855586 5.240280 5.255443 14.236025 3.867907 20 C 6.839731 4.733350 5.278895 13.589657 3.844831 21 C 6.057666 2.198939 1.324455 12.294764 3.606645 22 C 2.315159 6.471174 7.940739 7.774675 4.816508 23 C 7.399732 5.388399 5.502328 14.508873 4.333005 24 C 2.454786 6.709721 8.604529 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750749 4.127450 26 C 3.746061 7.844693 9.621568 4.833155 6.830242 27 C 2.830684 6.575690 8.653491 4.833759 5.640886 28 C 4.880602 8.714405 10.557787 3.511179 7.934380 29 C 4.216332 7.586732 9.679851 3.511461 6.932314 30 C 5.073881 8.603457 10.589287 2.591980 7.984028 31 C 6.468447 9.739179 11.730275 1.163398 9.302862 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968101 2.734437 4.159939 9.479692 2.160925 34 H 4.072481 3.303534 3.919849 11.136434 2.194391 35 H 2.799430 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986868 11.066706 2.768307 37 H 3.257295 6.387228 7.988551 10.135155 3.502384 38 H 3.792714 1.917766 4.052258 9.743611 1.934183 39 H 5.279520 3.546138 4.960091 11.537755 2.710504 40 H 7.586386 6.078180 5.814091 15.073737 4.730559 41 H 7.581718 5.306684 5.862227 14.000034 4.714273 42 H 6.411216 3.228129 2.153158 12.900912 4.016818 43 H 3.359273 7.332961 8.684366 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910533 4.961049 45 H 4.111163 8.216824 9.829398 5.633541 7.108612 46 H 2.449312 5.886180 8.045919 5.652444 4.880032 47 H 5.847182 9.637796 11.398989 3.494314 8.904800 48 H 4.844581 7.763367 9.920050 3.495027 7.270864 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582762 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689303 8.338095 6.625600 4.732210 27 C 5.223746 5.875207 7.086108 5.359666 4.123700 28 C 7.366292 7.826473 9.445891 7.697773 5.979906 29 C 6.586619 7.140430 8.356276 6.634330 5.509398 30 C 7.548870 8.029286 9.459573 7.706730 6.310196 31 C 8.923278 9.353585 10.760038 9.011959 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836591 8.595470 6.947032 4.864009 46 H 4.570771 5.310861 6.255379 4.579384 3.716536 47 H 8.305816 8.711467 10.422779 8.680760 6.876344 48 H 7.048974 7.594060 8.615173 6.951277 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827449 4.543667 4.997738 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912169 4.342337 7.250502 5.585156 5.076783 26 C 9.127201 9.158429 2.511253 10.494135 10.525079 27 C 8.140895 7.606720 2.482740 9.439725 8.975032 28 C 10.326641 10.156588 3.780623 11.685512 11.535638 29 C 9.462338 8.776039 3.762771 10.744362 10.134172 30 C 10.482936 9.991063 4.273865 11.805220 11.364134 31 C 11.829575 11.210135 5.702428 13.137336 12.573364 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102329 4.405330 5.371420 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953092 6.368145 5.533625 45 H 9.240656 9.541352 2.745902 10.611874 10.883771 46 H 7.390974 6.660382 2.670816 8.642601 8.014189 47 H 11.251056 11.180451 4.655795 12.619625 12.559116 48 H 9.810304 8.867535 4.630082 11.036476 10.190900 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822907 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946337 0.000000 26 C 8.830654 3.025703 11.106258 1.403773 9.025293 27 C 8.031057 3.778098 9.783532 1.403212 7.805814 28 C 9.876377 4.409680 12.213744 2.425948 9.857857 29 C 9.165530 4.960027 11.018931 2.426825 8.749798 30 C 10.033481 5.219238 12.179911 2.803774 9.736766 31 C 11.262182 6.624175 13.451615 4.232355 10.816373 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824961 6.132056 4.663228 3.871271 34 H 2.646830 4.614801 5.108140 6.064802 4.137726 35 H 6.410499 4.871158 5.727891 4.901404 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933047 5.355805 7.593166 38 H 3.677171 5.671238 5.124640 5.634719 3.139006 39 H 4.687873 7.285996 3.372942 7.434719 4.277023 40 H 5.057939 8.515103 2.162728 9.989808 6.336211 41 H 5.779428 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945174 5.175636 8.212554 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223410 8.507913 1.081489 45 H 8.950213 2.727995 11.343160 2.165823 9.370953 46 H 7.463987 4.044411 8.887648 2.147325 7.138117 47 H 10.707025 5.068364 13.198934 3.408810 10.747347 48 H 9.519402 5.902180 11.178824 3.409979 8.883655 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709275 5.018215 6.821883 6.252917 7.061927 34 H 7.066432 6.556433 8.293561 7.862273 8.651136 35 H 6.254614 4.670157 7.192378 5.859904 7.028219 36 H 7.706284 6.351254 8.763592 7.593673 8.719458 37 H 6.540796 5.517326 7.632626 6.772128 7.738334 38 H 6.935356 5.327394 7.797738 6.402655 7.570082 39 H 8.812977 7.053304 9.703391 8.130284 9.404394 40 H 11.149515 10.261390 12.389636 11.593474 12.598809 41 H 11.224035 9.516258 12.161632 10.597831 11.881627 42 H 9.152971 8.578508 10.278512 9.768703 10.564559 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584333 8.219527 10.304761 9.042970 10.060116 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381618 3.252018 0.000000 34 H 10.014231 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046031 2.473907 4.854753 4.877653 1.774137 38 H 8.739840 4.034339 2.600869 3.460905 3.492481 39 H 10.554817 4.319097 4.530185 4.581185 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028011 5.806057 6.602122 6.116136 5.556534 42 H 11.839096 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397667 5.926730 44 H 11.043136 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869378 7.053089 6.735434 46 H 4.596605 5.573740 4.579835 6.083511 3.784480 47 H 2.676157 8.956404 7.686197 9.113850 8.220981 48 H 2.676175 8.048882 6.773182 8.408126 6.060894 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711905 2.412316 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701336 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338895 3.663046 4.661385 7.154448 45 H 8.031084 6.780890 7.434451 9.307928 11.178512 46 H 5.501895 4.871641 4.463083 6.051656 9.516047 47 H 9.757539 8.561713 8.811092 10.753992 13.285803 48 H 7.827143 7.163669 6.518262 8.116577 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807396 4.167790 9.291558 0.000000 45 H 11.655241 9.150340 2.249899 10.011762 0.000000 46 H 8.507511 8.072065 4.798736 7.528571 4.298429 47 H 13.207485 11.062076 4.700787 11.199835 2.451540 48 H 10.549768 10.209302 6.348170 9.061909 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365668202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2834 2653. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000312 -0.000003169 -0.000002102 2 9 0.000000318 -0.000002331 -0.000000764 3 9 -0.000000123 0.000001409 -0.000000197 4 8 -0.000000221 0.000001497 0.000000613 5 7 0.000000168 -0.000000980 0.000002700 6 7 -0.000000015 -0.000000307 -0.000001164 7 7 -0.000000309 0.000000430 0.000003871 8 7 -0.000000168 -0.000000969 0.000005207 9 7 -0.000000298 0.000002440 -0.000000035 10 6 0.000000057 0.000000080 0.000000091 11 6 0.000000205 -0.000000403 -0.000001574 12 6 0.000000117 -0.000001357 0.000001342 13 6 0.000000007 0.000000428 0.000000032 14 6 -0.000000009 0.000001101 -0.000002850 15 6 0.000000295 -0.000001009 -0.000001811 16 6 0.000000051 -0.000000818 -0.000000334 17 6 -0.000000313 0.000001998 0.000000255 18 6 0.000000248 -0.000001122 -0.000001752 19 6 0.000000057 -0.000000489 -0.000000540 20 6 -0.000000340 0.000002327 0.000000311 21 6 0.000000040 -0.000001964 0.000003969 22 6 0.000000498 -0.000002791 -0.000001869 23 6 -0.000000111 0.000001095 -0.000000141 24 6 0.000000119 -0.000000437 -0.000001154 25 6 -0.000000064 0.000000074 0.000005119 26 6 0.000000073 -0.000001351 -0.000001361 27 6 -0.000000166 0.000001183 -0.000000587 28 6 0.000000091 -0.000000657 -0.000000829 29 6 -0.000000388 0.000001965 -0.000000539 30 6 -0.000000148 0.000001044 -0.000000561 31 6 -0.000000028 0.000001892 -0.000000365 32 1 0.000000236 -0.000001350 -0.000002149 33 1 0.000000095 -0.000001502 0.000001433 34 1 0.000000261 -0.000002517 0.000000902 35 1 -0.000000164 0.000002068 -0.000002446 36 1 -0.000000089 0.000001569 -0.000002922 37 1 0.000000066 0.000000730 -0.000004117 38 1 -0.000000258 0.000001534 0.000001808 39 1 -0.000000368 0.000002954 0.000000657 40 1 0.000000221 -0.000001466 -0.000000814 41 1 -0.000000444 0.000003568 0.000000554 42 1 0.000000195 -0.000003062 0.000003512 43 1 0.000000590 -0.000003813 -0.000001960 44 1 -0.000000401 0.000001198 0.000006109 45 1 0.000000394 -0.000002630 -0.000001635 46 1 -0.000000171 0.000001940 -0.000000653 47 1 0.000000245 -0.000001311 -0.000001109 48 1 -0.000000363 0.000003281 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000039 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= 2.27D-11 DEPred=-1.21D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.32137895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 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0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.364738D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715007 2.562907 2 9 0 -3.569151 -1.141920 1.732300 3 9 0 -7.010458 -1.112041 -1.437655 4 8 0 -0.873477 0.289556 -1.258803 5 7 0 -2.130184 2.040753 0.730068 6 7 0 1.550137 -1.017921 0.230142 7 7 0 -1.822787 2.742880 -0.382993 8 7 0 -3.484103 3.761731 0.750067 9 7 0 8.660263 0.931180 -1.670452 10 6 0 -1.561194 -0.210083 -0.138935 11 6 0 -0.886806 -1.562541 0.256361 12 6 0 -1.437760 0.801625 1.025203 13 6 0 -3.038173 -0.457742 -0.476161 14 6 0 -0.805399 -2.514172 -0.940392 15 6 0 0.478311 -1.383641 0.866434 16 6 0 -3.968970 -0.907092 0.462154 17 6 0 -3.519355 -0.243064 -1.770076 18 6 0 2.652045 -0.968839 1.055477 19 6 0 -5.304211 -1.134377 0.171237 20 6 0 -4.851045 -0.457106 -2.113420 21 6 0 -3.121575 2.659949 1.389465 22 6 0 2.404129 -1.316464 2.361229 23 6 0 -5.722496 -0.899735 -1.130340 24 6 0 3.948673 -0.565583 0.491670 25 6 0 -2.665019 3.762555 -0.327509 26 6 0 5.114077 -0.524537 1.273159 27 6 0 4.033050 -0.210022 -0.863121 28 6 0 6.325900 -0.140871 0.723257 29 6 0 5.239929 0.175282 -1.424904 30 6 0 6.396350 0.212318 -0.633005 31 6 0 7.644099 0.608506 -1.204845 32 1 0 -1.527233 -2.012058 1.021186 33 1 0 -0.379709 1.026521 1.181861 34 1 0 -1.858891 0.401607 1.947345 35 1 0 -0.152146 -2.101141 -1.710376 36 1 0 -1.796904 -2.678379 -1.369982 37 1 0 -0.404141 -3.480185 -0.623040 38 1 0 -1.071873 1.244867 -1.315687 39 1 0 -2.815568 0.094713 -2.522310 40 1 0 -5.989141 -1.481754 0.935465 41 1 0 -5.210955 -0.286965 -3.121839 42 1 0 -3.535018 2.283515 2.314796 43 1 0 3.087243 -1.361392 3.197304 44 1 0 -2.679253 4.528709 -1.090677 45 1 0 5.081658 -0.795582 2.323127 46 1 0 3.134222 -0.240214 -1.468383 47 1 0 7.219907 -0.113365 1.336961 48 1 0 5.293186 0.448340 -2.473494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752982 4.678900 0.000000 4 O 4.611291 4.273463 6.297540 0.000000 5 N 5.076280 3.633800 6.201307 2.932851 0.000000 6 N 2.562360 5.336569 8.722053 3.130553 4.811463 7 N 5.931069 4.755620 6.548638 2.772549 1.351436 8 N 7.156859 5.001780 6.401169 4.786118 2.189809 9 N 9.352730 12.862154 15.805076 9.564168 11.109788 10 C 3.861721 2.898574 5.674036 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841109 12 C 3.672933 2.969878 6.386137 2.407762 1.449826 13 C 5.017729 2.372201 4.139037 2.420102 2.919231 14 C 3.916047 4.082240 6.380910 2.822572 5.029198 15 C 1.749974 4.146095 7.839914 3.023831 4.306892 16 C 5.229521 1.352136 3.591926 3.738414 3.484638 17 C 6.259457 3.616222 3.612952 2.746954 3.660101 18 C 2.538015 6.260297 9.979989 4.400995 5.659793 19 C 6.536649 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136294 4.661309 21 C 5.959633 3.843445 6.110968 4.205477 1.342037 22 C 1.712012 6.008834 10.154199 5.140684 5.872954 23 C 7.497747 3.590300 1.341031 4.994387 5.001229 24 C 3.979156 7.641269 11.141071 5.200821 6.618332 25 C 7.073202 5.395752 6.623968 4.017294 2.090244 26 C 4.702502 8.717248 12.437766 6.551670 7.704218 27 C 4.977128 8.086909 11.095170 4.947741 6.752014 28 C 6.077593 9.996614 13.545153 7.479629 8.732977 29 C 6.294650 9.450018 12.317847 6.116729 7.902054 30 C 6.767109 10.331497 13.496070 7.297121 8.826263 31 C 8.191692 11.722960 14.757051 8.523716 10.066372 32 H 2.767195 2.330719 6.076322 3.305023 4.107746 33 H 3.271497 3.895851 7.443262 2.596876 2.072908 34 H 3.416526 2.313808 6.347283 3.356037 2.059651 35 H 4.384800 4.944497 6.934634 2.537650 5.198431 36 H 4.784310 3.889180 5.444184 3.110260 5.176050 37 H 3.821180 4.586110 7.065064 3.851677 5.940613 38 H 5.208523 4.606884 6.390359 0.977352 2.436918 39 H 6.469766 4.494314 4.497759 2.325109 3.851595 40 H 6.938157 2.570367 2.609880 5.841436 5.228938 41 H 8.360948 5.195107 2.599123 4.755732 5.454044 42 H 5.867130 3.474776 6.139167 4.881627 2.131632 43 H 2.446142 6.819236 11.113442 6.186261 6.699507 44 H 8.006380 6.396651 7.120238 4.610804 3.131535 45 H 4.433269 8.677876 12.667396 7.033589 7.911593 46 H 4.909593 7.482824 10.182120 4.047990 6.144100 47 H 6.775665 10.845182 14.532692 8.509006 9.614195 48 H 7.118506 9.937739 12.445377 6.287163 8.240450 6 7 8 9 10 6 N 0.000000 7 N 5.088828 0.000000 8 N 6.961248 2.254297 0.000000 9 N 7.613483 10.716068 12.702620 0.000000 10 C 3.235615 2.974556 4.501468 10.398375 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587534 2.428937 3.609078 10.452435 1.547258 13 C 4.676030 3.424883 4.416610 11.840981 1.535097 14 C 3.026131 5.383528 7.029941 10.099613 2.553896 15 C 1.299012 4.887156 6.495315 8.873473 2.558825 16 C 5.525093 4.317716 4.702754 12.939272 2.577695 17 C 5.504637 3.703809 4.731886 12.236497 2.548745 18 C 1.377602 5.989171 7.753959 6.865817 4.444515 19 C 6.855591 5.240287 5.255446 14.236041 3.867907 20 C 6.839732 4.733353 5.278889 13.589665 3.844831 21 C 6.057694 2.198940 1.324455 12.294853 3.606644 22 C 2.315159 6.471154 7.940729 7.774674 4.816501 23 C 7.399734 5.388404 5.502327 14.508884 4.333005 24 C 2.454787 6.709747 8.604567 5.395753 5.557218 25 C 6.397770 1.323696 1.353540 11.750837 4.127450 26 C 3.746062 7.844675 9.621560 4.833155 6.830237 27 C 2.830685 6.575787 8.653599 4.833759 5.640923 28 C 4.880603 8.714408 10.557802 3.511180 7.934382 29 C 4.216334 7.586837 9.679972 3.511461 6.932352 30 C 5.073883 8.603514 10.589361 2.591980 7.984049 31 C 6.468448 9.739246 11.730362 1.163398 9.302886 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968134 2.734434 4.159938 9.479761 2.160925 34 H 4.072508 3.303534 3.919849 11.136494 2.194391 35 H 2.799418 5.293158 7.178369 9.319609 2.833892 36 H 4.064505 5.510432 6.986864 11.066686 2.768306 37 H 3.257279 6.387230 7.988550 10.135118 3.502384 38 H 3.792721 1.917767 4.052258 9.743650 1.934183 39 H 5.279520 3.546136 4.960082 11.537765 2.710504 40 H 7.586392 6.078188 5.814097 15.073755 4.730560 41 H 7.581717 5.306686 5.862219 14.000038 4.714274 42 H 6.411245 3.228129 2.153159 12.901003 4.016815 43 H 3.359273 7.332937 8.684351 7.746578 5.836435 44 H 7.099113 2.103220 2.150437 11.910624 4.961050 45 H 4.111163 8.216761 9.829338 5.633541 7.108590 46 H 2.449314 5.886327 8.046074 5.652444 4.880089 47 H 5.847183 9.637773 11.398975 3.494314 8.904794 48 H 4.844583 7.763516 9.920217 3.495027 7.270916 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910657 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815498 4.490974 17 C 3.574603 3.638406 1.397082 3.634814 4.922747 18 C 3.676212 4.456677 5.914872 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835170 5.829493 20 C 4.749004 4.804776 2.442769 4.687726 6.175762 21 C 4.909943 2.534026 3.634215 6.128983 5.439059 22 C 3.914240 4.585998 6.197324 4.757759 2.438790 23 C 5.074066 5.089199 2.798016 5.178835 6.532325 24 C 4.942788 5.582793 7.054384 5.333760 3.585119 25 C 5.644430 3.478951 4.239369 6.575037 6.147305 26 C 6.174296 6.689302 8.338091 6.625606 4.732210 27 C 5.223747 5.875284 7.086133 5.359633 4.123701 28 C 7.366293 7.826487 9.445892 7.697773 5.979906 29 C 6.586620 7.140509 8.356303 6.634297 5.509399 30 C 7.548871 8.029335 9.459588 7.706713 6.310197 31 C 8.923280 9.353640 10.760056 9.011940 7.720581 32 H 1.094152 2.815108 2.634556 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149901 2.577707 34 H 2.768077 1.089821 2.828881 4.236819 3.133367 35 H 2.167458 4.190734 3.543049 1.090968 2.748133 36 H 2.172180 4.239849 2.696459 1.092975 3.443038 37 H 2.164179 4.703081 4.011840 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787114 3.751504 39 H 3.766647 3.870779 2.131076 3.653701 4.951642 40 H 5.147964 5.092832 3.427755 5.608557 6.468564 41 H 5.633613 5.711390 3.427792 5.397044 7.033972 42 H 5.103168 2.873593 3.943448 6.408188 5.626064 43 H 4.947997 5.465557 7.199420 5.796731 3.498568 44 H 6.490817 4.461996 5.036978 7.289451 6.982576 45 H 6.362571 6.836556 8.595453 6.947053 4.864008 46 H 4.570772 5.310972 6.255420 4.579331 3.716539 47 H 8.305817 8.711463 10.422773 8.680768 6.876344 48 H 7.048976 7.594164 8.615211 6.951232 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647833 6.826176 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781768 4.309108 6.827469 4.543665 4.997730 22 C 6.662616 7.301200 1.373788 8.015468 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925059 7.809670 1.470285 9.275886 9.177870 25 C 4.912174 4.342334 7.250511 5.585161 5.076782 26 C 9.127202 9.158420 2.511253 10.494135 10.525071 27 C 8.140920 7.606739 2.482740 9.439744 8.975045 28 C 10.326646 10.156584 3.780623 11.685515 11.535634 29 C 9.462364 8.776059 3.762771 10.744383 10.134186 30 C 10.482953 9.991072 4.273865 11.805233 11.364139 31 C 11.829594 11.210146 5.702428 13.137351 12.573372 32 H 2.737799 3.858631 4.307650 3.969672 4.826112 33 H 4.140003 4.492567 3.631662 5.471888 5.749162 34 H 2.893254 4.122130 4.798135 4.169417 5.116657 35 H 4.551240 3.846312 4.098236 5.569460 4.994492 36 H 3.348439 3.009597 5.347759 4.130436 3.848965 37 H 4.528406 4.636723 4.297039 5.490390 5.579892 38 H 4.023036 2.900100 4.938672 5.077838 4.220810 39 H 3.352756 1.084097 6.620158 3.867713 2.148223 40 H 2.152987 3.867059 8.657227 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714912 4.803126 7.102355 4.405323 5.371407 43 H 7.581396 8.341023 2.220567 8.923291 9.593641 44 H 5.798499 4.892563 7.953097 6.368153 5.533627 45 H 9.240645 9.541332 2.745902 10.611866 10.883754 46 H 7.391010 6.660414 2.670817 8.642629 8.014213 47 H 11.251055 11.180440 4.655795 12.619624 12.559107 48 H 9.810339 8.867566 4.630082 11.036504 10.190923 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077948 8.854758 0.000000 24 C 7.822946 2.538639 9.811935 0.000000 25 C 2.090977 7.663028 5.632908 7.946367 0.000000 26 C 8.830653 3.025701 11.106254 1.403773 9.025277 27 C 8.031160 3.778099 9.783546 1.403212 7.805919 28 C 9.876396 4.409678 12.213744 2.425948 9.857863 29 C 9.165642 4.960027 11.018947 2.426825 8.749915 30 C 10.033552 5.219237 12.179919 2.803774 9.736833 31 C 11.262264 6.624174 13.451625 4.232355 10.816453 32 H 4.950273 4.211315 4.844229 5.688429 6.038186 33 H 3.198283 3.824949 6.132055 4.663266 3.871269 34 H 2.646830 4.614803 5.108138 6.064836 4.137725 35 H 6.410499 4.871162 5.727881 4.901393 6.527617 36 H 6.153621 5.781473 4.316395 6.398540 6.582249 37 H 7.009698 4.633997 5.933041 5.355788 7.593167 38 H 3.677171 5.671218 5.124643 5.634727 3.139006 39 H 4.687864 7.285987 3.372942 7.434717 4.277017 40 H 5.057940 8.515110 2.162728 9.989818 6.336218 41 H 5.779418 9.439989 2.145514 9.850576 5.539736 42 H 1.081145 6.945176 5.175625 8.212598 3.150593 43 H 7.615043 1.080595 9.826145 2.948869 8.471579 44 H 3.136721 8.480711 6.223416 8.507939 1.081489 45 H 8.950165 2.727991 11.343149 2.165823 9.370885 46 H 7.464130 4.044413 8.887670 2.147325 7.138273 47 H 10.707019 5.068362 13.198929 3.408811 10.747324 48 H 9.519552 5.902180 11.178847 3.409979 8.883822 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141229 8.078478 7.520791 8.394484 33 H 5.709273 5.018310 6.821900 6.253013 7.061986 34 H 7.066438 6.556506 8.293580 7.862349 8.651187 35 H 6.254620 4.670121 7.192378 5.859869 7.028202 36 H 7.706289 6.351225 8.763592 7.593643 8.719443 37 H 6.540807 5.517269 7.632626 6.772071 7.738304 38 H 6.935336 5.327453 7.797731 6.402717 7.570110 39 H 8.812964 7.053321 9.703383 8.130303 9.404400 40 H 11.149518 10.261409 12.389642 11.593495 12.598824 41 H 11.224024 9.516267 12.161625 10.597841 11.881629 42 H 9.152978 8.578609 10.278538 9.768813 10.564632 43 H 2.917313 4.325189 4.254348 5.325432 5.300756 44 H 9.584310 8.219632 10.304761 9.043090 10.060182 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381683 3.252013 0.000000 34 H 10.014286 2.606443 1.778893 0.000000 35 H 8.269171 3.059450 4.266039 4.749279 0.000000 36 H 9.998171 2.496876 4.716633 4.527120 1.776036 37 H 9.045997 2.473906 4.854756 4.877652 1.774137 38 H 8.739875 4.034339 2.600868 3.460905 3.492485 39 H 10.554825 4.319104 4.530183 4.581182 3.546101 40 H 13.957627 4.494129 6.149624 4.650797 6.438527 41 H 13.028014 5.806066 6.602122 6.116133 5.556529 42 H 11.839181 4.914933 3.580440 2.546762 6.846243 43 H 6.635085 5.143175 4.667322 5.397667 5.926735 44 H 11.043216 6.969128 4.766304 5.189946 7.122163 45 H 4.580847 6.844875 5.869334 7.053063 6.735454 46 H 4.596604 5.573738 4.579970 6.083610 3.784418 47 H 2.676157 8.956406 7.686192 9.113854 8.220990 48 H 2.676175 8.048880 6.773305 8.408223 6.060845 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990048 4.822006 0.000000 39 H 3.171053 4.711911 2.412316 0.000000 40 H 4.931718 6.133098 6.056540 4.951063 0.000000 41 H 4.521460 6.288570 4.768720 2.498597 4.300559 42 H 6.420204 7.187037 4.508468 5.357803 4.701332 43 H 6.815383 5.592323 6.667677 8.347299 9.354740 44 H 7.266269 8.338896 3.663047 4.661381 7.154458 45 H 8.031102 6.780928 7.434403 9.307904 11.178508 46 H 5.501849 4.871553 4.463184 6.051689 9.516074 47 H 9.757547 8.561728 8.811069 10.753977 13.285805 48 H 7.827100 7.163590 6.518355 8.116608 11.943080 41 42 43 44 45 41 H 0.000000 42 H 6.242846 0.000000 43 H 10.485516 7.610421 0.000000 44 H 5.807396 4.167790 9.291531 0.000000 45 H 11.655223 9.150301 2.249893 10.011686 0.000000 46 H 8.507530 8.072200 4.798738 7.528730 4.298429 47 H 13.207473 11.062079 4.700782 11.199805 2.451540 48 H 10.549787 10.209446 6.348170 9.062084 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3355554741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3503 3267. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000002843 -0.000002041 2 9 0.000000294 -0.000002338 -0.000000731 3 9 -0.000000289 0.000001398 -0.000000239 4 8 -0.000000223 0.000001557 0.000000666 5 7 -0.000000080 -0.000000927 0.000003274 6 7 0.000000153 -0.000000023 -0.000001602 7 7 -0.000000383 0.000000126 0.000003692 8 7 -0.000000089 -0.000001442 0.000005137 9 7 -0.000000428 0.000002431 0.000000050 10 6 -0.000000167 -0.000000096 0.000000085 11 6 -0.000000024 -0.000000315 -0.000001950 12 6 0.000000074 -0.000001395 0.000001274 13 6 -0.000000075 0.000000431 -0.000000014 14 6 -0.000000080 0.000001120 -0.000002795 15 6 0.000000095 -0.000001356 -0.000001555 16 6 0.000000322 -0.000000691 -0.000000532 17 6 -0.000000100 0.000001962 0.000000550 18 6 0.000000219 -0.000001158 -0.000000943 19 6 -0.000000047 -0.000000499 -0.000000544 20 6 -0.000000246 0.000002369 0.000000209 21 6 0.000000281 -0.000001912 0.000003765 22 6 0.000000335 -0.000003062 -0.000001982 23 6 -0.000000041 0.000001062 0.000000007 24 6 0.000000019 -0.000000453 -0.000001161 25 6 -0.000000177 0.000000765 0.000005175 26 6 0.000000286 -0.000001350 -0.000001304 27 6 -0.000000033 0.000001267 -0.000000841 28 6 0.000000130 -0.000000524 -0.000001343 29 6 -0.000000008 0.000002016 -0.000000356 30 6 -0.000000160 0.000001037 -0.000000449 31 6 -0.000000136 0.000001824 -0.000000362 32 1 0.000000255 -0.000001391 -0.000002074 33 1 0.000000197 -0.000001499 0.000001428 34 1 0.000000278 -0.000002518 0.000000903 35 1 -0.000000144 0.000002082 -0.000002455 36 1 -0.000000083 0.000001557 -0.000002926 37 1 0.000000111 0.000000685 -0.000004108 38 1 -0.000000272 0.000001516 0.000001790 39 1 -0.000000429 0.000002930 0.000000612 40 1 0.000000222 -0.000001457 -0.000000798 41 1 -0.000000444 0.000003564 0.000000539 42 1 0.000000292 -0.000003011 0.000003399 43 1 0.000000458 -0.000003842 -0.000002113 44 1 -0.000000398 0.000001203 0.000006073 45 1 0.000000373 -0.000002679 -0.000001560 46 1 -0.000000295 0.000001940 -0.000000664 47 1 0.000000154 -0.000001340 -0.000001113 48 1 -0.000000409 0.000003281 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001653 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 0.000000072 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= -9.55D-12 DEPred=-7.36D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-7.52323138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21976 0.78024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -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 0.000251 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.823639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715028 2.562910 2 9 0 -3.569148 -1.141897 1.732311 3 9 0 -7.010463 -1.112035 -1.437636 4 8 0 -0.873475 0.289536 -1.258814 5 7 0 -2.130168 2.040755 0.730046 6 7 0 1.550134 -1.017924 0.230148 7 7 0 -1.822775 2.742870 -0.383024 8 7 0 -3.484082 3.761737 0.750034 9 7 0 8.660245 0.931230 -1.670438 10 6 0 -1.561192 -0.210091 -0.138939 11 6 0 -0.886809 -1.562548 0.256367 12 6 0 -1.437749 0.801627 1.025190 13 6 0 -3.038172 -0.457746 -0.476159 14 6 0 -0.805405 -2.514188 -0.940380 15 6 0 0.478308 -1.383650 0.866439 16 6 0 -3.968969 -0.907081 0.462163 17 6 0 -3.519357 -0.243079 -1.770075 18 6 0 2.652043 -0.968850 1.055482 19 6 0 -5.304213 -1.134362 0.171252 20 6 0 -4.851049 -0.457118 -2.113413 21 6 0 -3.121554 2.659961 1.389442 22 6 0 2.404129 -1.316487 2.361231 23 6 0 -5.722499 -0.899732 -1.130326 24 6 0 3.948668 -0.565585 0.491676 25 6 0 -2.665003 3.762549 -0.327546 26 6 0 5.114085 -0.524595 1.273150 27 6 0 4.033030 -0.209956 -0.863098 28 6 0 6.325904 -0.140916 0.723249 29 6 0 5.239906 0.175361 -1.424880 30 6 0 6.396339 0.212342 -0.632995 31 6 0 7.644085 0.608544 -1.204834 32 1 0 -1.527238 -2.012057 1.021194 33 1 0 -0.379696 1.026519 1.181841 34 1 0 -1.858877 0.401619 1.947336 35 1 0 -0.152151 -2.101164 -1.710368 36 1 0 -1.796911 -2.678396 -1.369969 37 1 0 -0.404149 -3.480200 -0.623022 38 1 0 -1.071870 1.244847 -1.315707 39 1 0 -2.815570 0.094686 -2.522315 40 1 0 -5.989142 -1.481727 0.935485 41 1 0 -5.210959 -0.286986 -3.121833 42 1 0 -3.534994 2.283538 2.314779 43 1 0 3.087244 -1.361418 3.197305 44 1 0 -2.679238 4.528695 -1.090721 45 1 0 5.081679 -0.795698 2.323103 46 1 0 3.134192 -0.240105 -1.468349 47 1 0 7.219921 -0.113455 1.336941 48 1 0 5.293151 0.448473 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076298 3.633797 6.201307 2.932850 0.000000 6 N 2.562360 5.336563 8.722052 3.130550 4.811449 7 N 5.931088 4.755615 6.548634 2.772548 1.351436 8 N 7.156876 5.001774 6.401165 4.786118 2.189809 9 N 9.352730 12.862139 15.805070 9.564154 11.109743 10 C 3.861729 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672949 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082246 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839913 3.023834 4.306891 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260292 9.979988 4.400998 5.659786 19 C 6.536649 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959649 3.843440 6.110969 4.205476 1.342037 22 C 1.712012 6.008832 10.154198 5.140693 5.872963 23 C 7.497747 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641261 11.141069 5.200819 6.618314 25 C 7.073221 5.395747 6.623963 4.017293 2.090244 26 C 4.702503 8.717249 12.437770 6.551681 7.704232 27 C 4.977127 8.086889 11.095160 4.947714 6.751949 28 C 6.077594 9.996611 13.545154 7.479635 8.732978 29 C 6.294650 9.449998 12.317837 6.116702 7.901987 30 C 6.767109 10.331484 13.496065 7.297110 8.826228 31 C 8.191692 11.722946 14.757045 8.523703 10.066331 32 H 2.767193 2.330721 6.076318 3.305023 4.107747 33 H 3.271518 3.895851 7.443262 2.596875 2.072908 34 H 3.416538 2.313808 6.347285 3.356036 2.059651 35 H 4.384795 4.944502 6.934638 2.537648 5.198429 36 H 4.784303 3.889189 5.444189 3.110258 5.176052 37 H 3.821166 4.586117 7.065068 3.851676 5.940613 38 H 5.208539 4.606882 6.390356 0.977352 2.436918 39 H 6.469770 4.494315 4.497759 2.325109 3.851599 40 H 6.938155 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755732 5.454047 42 H 5.867143 3.474772 6.139171 4.881627 2.131632 43 H 2.446142 6.819234 11.113441 6.186271 6.699518 44 H 8.006401 6.396645 7.120231 4.610803 3.131536 45 H 4.433271 8.677886 12.667404 7.033614 7.911640 46 H 4.909591 7.482795 10.182104 4.047941 6.144001 47 H 6.775666 10.845184 14.532697 8.509019 9.614214 48 H 7.118505 9.937711 12.445362 6.287121 8.240355 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961233 2.254297 0.000000 9 N 7.613482 10.716025 12.702565 0.000000 10 C 3.235609 2.974555 4.501467 10.398359 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587519 2.428937 3.609078 10.452401 1.547258 13 C 4.676026 3.424880 4.416608 11.840968 1.535096 14 C 3.026137 5.383526 7.029940 10.099625 2.553896 15 C 1.299012 4.887158 6.495314 8.873472 2.558825 16 C 5.525089 4.317711 4.702749 12.939259 2.577695 17 C 5.504635 3.703808 4.731886 12.236488 2.548745 18 C 1.377602 5.989170 7.753953 6.865817 4.444514 19 C 6.855588 5.240282 5.255441 14.236031 3.867907 20 C 6.839731 4.733351 5.278889 13.589658 3.844831 21 C 6.057678 2.198940 1.324455 12.294802 3.606644 22 C 2.315159 6.471169 7.940740 7.774675 4.816506 23 C 7.399733 5.388400 5.502324 14.508876 4.333005 24 C 2.454786 6.709734 8.604548 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750786 4.127449 26 C 3.746061 7.844696 9.621578 4.833155 6.830243 27 C 2.830684 6.575720 8.653526 4.833759 5.640897 28 C 4.880602 8.714416 10.557806 3.511180 7.934383 29 C 4.216333 7.586766 9.679892 3.511461 6.932326 30 C 5.073882 8.603481 10.589320 2.591980 7.984036 31 C 6.468447 9.739207 11.730313 1.163398 9.302871 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968115 2.734436 4.159939 9.479721 2.160925 34 H 4.072492 3.303534 3.919849 11.136459 2.194391 35 H 2.799426 5.293155 7.178367 9.319621 2.833891 36 H 4.064511 5.510431 6.986864 11.066698 2.768307 37 H 3.257288 6.387229 7.988549 10.135139 3.502384 38 H 3.792717 1.917766 4.052257 9.743626 1.934183 39 H 5.279519 3.546136 4.960085 11.537757 2.710504 40 H 7.586388 6.078182 5.814090 15.073744 4.730559 41 H 7.581716 5.306684 5.862220 14.000033 4.714273 42 H 6.411228 3.228129 2.153159 12.900951 4.016816 43 H 3.359273 7.332955 8.684365 7.746580 5.836440 44 H 7.099103 2.103221 2.150437 11.910571 4.961049 45 H 4.111162 8.216816 9.829396 5.633541 7.108609 46 H 2.449313 5.886220 8.045963 5.652444 4.880047 47 H 5.847182 9.637801 11.399002 3.494314 8.904802 48 H 4.844582 7.763412 9.920102 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815502 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835175 5.829492 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534026 3.634215 6.128983 5.439056 22 C 3.914240 4.586004 6.197327 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178838 6.532324 24 C 4.942787 5.582776 7.054379 5.333765 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174295 6.689310 8.338096 6.625598 4.732210 27 C 5.223746 5.875231 7.086114 5.359656 4.123700 28 C 7.366292 7.826485 9.445893 7.697770 5.979906 29 C 6.586619 7.140456 8.356283 6.634320 5.509398 30 C 7.548870 8.029306 9.459578 7.706722 6.310196 31 C 8.923278 9.353608 10.760044 9.011952 7.720580 32 H 1.094152 2.815110 2.634554 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167457 4.190731 3.543051 1.090968 2.748134 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787113 3.751508 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608563 6.468562 41 H 5.633611 5.711392 3.427791 5.397043 7.033971 42 H 5.103168 2.873593 3.943450 6.408189 5.626060 43 H 4.947997 5.465566 7.199423 5.796726 3.498568 44 H 6.490816 4.461997 5.036974 7.289449 6.982579 45 H 6.362571 6.836590 8.595467 6.947034 4.864008 46 H 4.570771 5.310892 6.255389 4.579370 3.716537 47 H 8.305816 8.711475 10.422780 8.680758 6.876344 48 H 7.048975 7.594093 8.615182 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647829 6.826176 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781765 4.309111 6.827460 4.543664 4.997732 22 C 6.662616 7.301203 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809668 1.470285 9.275881 9.177868 25 C 4.912169 4.342334 7.250508 5.585156 5.076781 26 C 9.127204 9.158427 2.511253 10.494137 10.525077 27 C 8.140902 7.606723 2.482739 9.439730 8.975033 28 C 10.326645 10.156587 3.780623 11.685515 11.535637 29 C 9.462345 8.776043 3.762771 10.744368 10.134173 30 C 10.482942 9.991065 4.273865 11.805225 11.364134 31 C 11.829582 11.210138 5.702428 13.137341 12.573365 32 H 2.737798 3.858627 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631652 5.471888 5.749163 34 H 2.893255 4.122132 4.798123 4.169418 5.116659 35 H 4.551244 3.846312 4.098239 5.569464 4.994494 36 H 3.348447 3.009596 5.347761 4.130443 3.848966 37 H 4.528411 4.636723 4.297041 5.490396 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352757 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714912 4.803131 7.102342 4.405324 5.371413 43 H 7.581396 8.341026 2.220567 8.923289 9.593642 44 H 5.798493 4.892561 7.953096 6.368146 5.533624 45 H 9.240656 9.541347 2.745902 10.611875 10.883767 46 H 7.390983 6.660387 2.670816 8.642607 8.014192 47 H 11.251059 11.180449 4.655795 12.619627 12.559114 48 H 9.810313 8.867541 4.630082 11.036483 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077949 8.854758 0.000000 24 C 7.822926 2.538639 9.811932 0.000000 25 C 2.090977 7.663042 5.632904 7.946352 0.000000 26 C 8.830666 3.025702 11.106258 1.403773 9.025299 27 C 8.031091 3.778098 9.783534 1.403212 7.805847 28 C 9.876396 4.409680 12.213745 2.425948 9.857871 29 C 9.165569 4.960027 11.018934 2.426825 8.749836 30 C 10.033512 5.219238 12.179913 2.803774 9.736795 31 C 11.262218 6.624175 13.451617 4.232355 10.816407 32 H 4.950273 4.211314 4.844225 5.688429 6.038185 33 H 3.198283 3.824959 6.132055 4.663245 3.871271 34 H 2.646829 4.614804 5.108140 6.064818 4.137726 35 H 6.410498 4.871160 5.727884 4.901400 6.527614 36 H 6.153623 5.781469 4.316400 6.398545 6.582248 37 H 7.009699 4.633988 5.933044 5.355796 7.593166 38 H 3.677170 5.671232 5.124640 5.634722 3.139005 39 H 4.687868 7.285992 3.372942 7.434717 4.277019 40 H 5.057937 8.515107 2.162728 9.989812 6.336212 41 H 5.779422 9.439991 2.145514 9.850575 5.539735 42 H 1.081145 6.945179 5.175629 8.212575 3.150593 43 H 7.615053 1.080595 9.826144 2.948869 8.471597 44 H 3.136721 8.480728 6.223410 8.507926 1.081489 45 H 8.950214 2.727994 11.343159 2.165823 9.370946 46 H 7.464027 4.044412 8.887651 2.147325 7.138160 47 H 10.707039 5.068363 13.198934 3.408811 10.747355 48 H 9.519449 5.902180 11.178828 3.409979 8.883706 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709283 5.018246 6.821898 6.252950 7.061951 34 H 7.066442 6.556457 8.293575 7.862300 8.651158 35 H 6.254613 4.670147 7.192376 5.859893 7.028212 36 H 7.706283 6.351246 8.763589 7.593664 8.719452 37 H 6.540793 5.517308 7.632620 6.772109 7.738320 38 H 6.935354 5.327411 7.797740 6.402674 7.570093 39 H 8.812972 7.053306 9.703388 8.130287 9.404394 40 H 11.149518 10.261395 12.389640 11.593480 12.598815 41 H 11.224031 9.516257 12.161629 10.597830 11.881625 42 H 9.152986 8.578542 10.278534 9.768742 10.564591 43 H 2.917316 4.325188 4.254351 5.325433 5.300757 44 H 9.584337 8.219560 10.304773 9.043010 10.060145 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381645 3.252016 0.000000 34 H 10.014254 2.606446 1.778893 0.000000 35 H 8.269183 3.059450 4.266034 4.749278 0.000000 36 H 9.998182 2.496876 4.716633 4.527123 1.776036 37 H 9.046016 2.473907 4.854754 4.877653 1.774137 38 H 8.739854 4.034339 2.600868 3.460905 3.492482 39 H 10.554818 4.319100 4.530184 4.581185 3.546099 40 H 13.957617 4.494127 6.149624 4.650798 6.438532 41 H 13.028009 5.806061 6.602122 6.116135 5.556529 42 H 11.839133 4.914935 3.580440 2.546762 6.846242 43 H 6.635087 5.143174 4.667334 5.397670 5.926732 44 H 11.043170 6.969127 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869375 7.053091 6.735436 46 H 4.596605 5.573739 4.579874 6.083540 3.784464 47 H 2.676157 8.956404 7.686206 9.113861 8.220981 48 H 2.676175 8.048882 6.773221 8.408157 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171049 4.711907 2.412315 0.000000 40 H 4.931727 6.133105 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420208 7.187039 4.508468 5.357809 4.701331 43 H 6.815379 5.592313 6.667693 8.347305 9.354736 44 H 7.266267 8.338895 3.663046 4.661382 7.154450 45 H 8.031085 6.780893 7.434442 9.307921 11.178515 46 H 5.501883 4.871617 4.463109 6.051661 9.516053 47 H 9.757538 8.561709 8.811091 10.753988 13.285807 48 H 7.827131 7.163645 6.518288 8.116582 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485518 7.610426 0.000000 44 H 5.807393 4.167790 9.291551 0.000000 45 H 11.655236 9.150345 2.249898 10.011753 0.000000 46 H 8.507512 8.072104 4.798736 7.528614 4.298429 47 H 13.207481 11.062094 4.700785 11.199842 2.451540 48 H 10.549769 10.209348 6.348170 9.061962 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362323491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000003148 -0.000002122 2 9 0.000000314 -0.000002327 -0.000000747 3 9 -0.000000166 0.000001407 -0.000000202 4 8 -0.000000202 0.000001463 0.000000586 5 7 -0.000000061 -0.000001027 0.000003034 6 7 0.000000095 -0.000000224 -0.000001426 7 7 -0.000000139 0.000000364 0.000003714 8 7 -0.000000048 -0.000001176 0.000005353 9 7 -0.000000282 0.000002449 -0.000000042 10 6 -0.000000011 0.000000064 0.000000110 11 6 0.000000084 -0.000000370 -0.000001708 12 6 0.000000122 -0.000001392 0.000001328 13 6 -0.000000062 0.000000418 -0.000000010 14 6 -0.000000018 0.000001096 -0.000002868 15 6 0.000000168 -0.000001077 -0.000001614 16 6 0.000000093 -0.000000784 -0.000000422 17 6 -0.000000239 0.000001982 0.000000360 18 6 0.000000183 -0.000001222 -0.000001413 19 6 0.000000094 -0.000000491 -0.000000476 20 6 -0.000000293 0.000002345 0.000000273 21 6 0.000000060 -0.000001853 0.000003835 22 6 0.000000399 -0.000002813 -0.000001836 23 6 -0.000000137 0.000001087 -0.000000126 24 6 0.000000118 -0.000000434 -0.000001174 25 6 -0.000000261 0.000000275 0.000005109 26 6 0.000000241 -0.000001336 -0.000001282 27 6 -0.000000095 0.000001241 -0.000000802 28 6 0.000000118 -0.000000587 -0.000001043 29 6 -0.000000173 0.000001974 -0.000000435 30 6 -0.000000078 0.000001080 -0.000000608 31 6 -0.000000317 0.000001798 -0.000000227 32 1 0.000000254 -0.000001356 -0.000002129 33 1 0.000000131 -0.000001491 0.000001438 34 1 0.000000276 -0.000002503 0.000000871 35 1 -0.000000159 0.000002071 -0.000002443 36 1 -0.000000074 0.000001576 -0.000002908 37 1 0.000000073 0.000000722 -0.000004104 38 1 -0.000000258 0.000001555 0.000001811 39 1 -0.000000384 0.000002942 0.000000651 40 1 0.000000210 -0.000001465 -0.000000815 41 1 -0.000000458 0.000003569 0.000000534 42 1 0.000000259 -0.000003029 0.000003411 43 1 0.000000526 -0.000003811 -0.000002035 44 1 -0.000000382 0.000001194 0.000006082 45 1 0.000000390 -0.000002628 -0.000001617 46 1 -0.000000215 0.000001925 -0.000000648 47 1 0.000000189 -0.000001315 -0.000001104 48 1 -0.000000398 0.000003265 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001648 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 0.000000021 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= -3.23D-11 DEPred=-2.82D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-7.23056171D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67677 0.32323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 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0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 -0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 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3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.366356D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715041 2.562903 2 9 0 -3.569145 -1.141894 1.732313 3 9 0 -7.010469 -1.112026 -1.437626 4 8 0 -0.873478 0.289533 -1.258820 5 7 0 -2.130162 2.040754 0.730045 6 7 0 1.550133 -1.017926 0.230145 7 7 0 -1.822773 2.742867 -0.383027 8 7 0 -3.484072 3.761739 0.750041 9 7 0 8.660244 0.931242 -1.670428 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256360 12 6 0 -1.437743 0.801624 1.025185 13 6 0 -3.038173 -0.457745 -0.476159 14 6 0 -0.805407 -2.514190 -0.940388 15 6 0 0.478307 -1.383657 0.866433 16 6 0 -3.968969 -0.907078 0.462165 17 6 0 -3.519360 -0.243079 -1.770074 18 6 0 2.652041 -0.968854 1.055480 19 6 0 -5.304214 -1.134356 0.171258 20 6 0 -4.851054 -0.457115 -2.113409 21 6 0 -3.121542 2.659962 1.389446 22 6 0 2.404127 -1.316498 2.361226 23 6 0 -5.722503 -0.899727 -1.130319 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664998 3.762548 -0.327544 26 6 0 5.114078 -0.524576 1.273156 27 6 0 4.033033 -0.209972 -0.863102 28 6 0 6.325898 -0.140894 0.723258 29 6 0 5.239910 0.175347 -1.424881 30 6 0 6.396337 0.212348 -0.632990 31 6 0 7.644083 0.608553 -1.204826 32 1 0 -1.527240 -2.012062 1.021187 33 1 0 -0.379689 1.026514 1.181833 34 1 0 -1.858869 0.401616 1.947333 35 1 0 -0.152153 -2.101166 -1.710375 36 1 0 -1.796914 -2.678395 -1.369977 37 1 0 -0.404153 -3.480203 -0.623032 38 1 0 -1.071872 1.244844 -1.315712 39 1 0 -2.815575 0.094684 -2.522316 40 1 0 -5.989142 -1.481719 0.935494 41 1 0 -5.210967 -0.286983 -3.121828 42 1 0 -3.534977 2.283540 2.314786 43 1 0 3.087242 -1.361435 3.197301 44 1 0 -2.679236 4.528694 -1.090719 45 1 0 5.081668 -0.795664 2.323113 46 1 0 3.134200 -0.240136 -1.468357 47 1 0 7.219910 -0.113417 1.336955 48 1 0 5.293158 0.448447 -2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076299 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931093 4.755612 6.548630 2.772548 1.351436 8 N 7.156877 5.001771 6.401167 4.786119 2.189809 9 N 9.352730 12.862134 15.805074 9.564155 11.109732 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841109 12 C 3.672951 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023837 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843438 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618306 25 C 7.073225 5.395744 6.623961 4.017294 2.090244 26 C 4.702502 8.717240 12.437768 6.551679 7.704213 27 C 4.977127 8.086889 11.095166 4.947721 6.751952 28 C 6.077594 9.996603 13.545154 7.479633 8.732959 29 C 6.294650 9.449997 12.317843 6.116708 7.901987 30 C 6.767109 10.331480 13.496068 7.297111 8.826218 31 C 8.191692 11.722941 14.757049 8.523704 10.066320 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271523 3.895850 7.443262 2.596874 2.072908 34 H 3.416536 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944506 6.934644 2.537647 5.198429 36 H 4.784302 3.889196 5.444194 3.110255 5.176052 37 H 3.821164 4.586121 7.065071 3.851675 5.940613 38 H 5.208544 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755731 5.454048 42 H 5.867140 3.474772 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006405 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677874 12.667400 7.033609 7.911613 46 H 4.909591 7.482799 10.182113 4.047954 6.144016 47 H 6.775666 10.845173 14.532694 8.509015 9.614189 48 H 7.118505 9.937713 12.445371 6.287130 8.240363 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613483 10.716018 12.702550 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587513 2.428937 3.609078 10.452391 1.547258 13 C 4.676026 3.424878 4.416609 11.840968 1.535096 14 C 3.026140 5.383525 7.029942 10.099629 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525088 4.317708 4.702749 12.939258 2.577695 17 C 5.504636 3.703806 4.731891 12.236492 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240279 5.255440 14.236031 3.867907 20 C 6.839732 4.733348 5.278893 13.589663 3.844831 21 C 6.057671 2.198939 1.324455 12.294787 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388397 5.502325 14.508879 4.333005 24 C 2.454786 6.709730 8.604538 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750776 4.127450 26 C 3.746061 7.844682 9.621555 4.833155 6.830238 27 C 2.830684 6.575728 8.653530 4.833759 5.640900 28 C 4.880602 8.714401 10.557782 3.511179 7.934378 29 C 4.216333 7.586772 9.679893 3.511461 6.932328 30 C 5.073882 8.603475 10.589308 2.591980 7.984034 31 C 6.468448 9.739201 11.730299 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968107 2.734437 4.159939 9.479708 2.160925 34 H 4.072485 3.303534 3.919849 11.136447 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833892 36 H 4.064513 5.510429 6.986867 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135146 3.502384 38 H 3.792718 1.917766 4.052259 9.743626 1.934182 39 H 5.279521 3.546137 4.960091 11.537762 2.710504 40 H 7.586388 6.078178 5.814088 15.073742 4.730559 41 H 7.581719 5.306682 5.862225 14.000040 4.714273 42 H 6.411220 3.228129 2.153158 12.900933 4.016818 43 H 3.359274 7.332959 8.684362 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961050 45 H 4.111163 8.216794 9.829363 5.633541 7.108600 46 H 2.449313 5.886241 8.045981 5.652444 4.880055 47 H 5.847183 9.637781 11.398970 3.494314 8.904795 48 H 4.844582 7.763425 9.920113 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054379 5.333768 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689294 8.338092 6.625606 4.732210 27 C 5.223746 5.875232 7.086119 5.359655 4.123700 28 C 7.366292 7.826469 9.445889 7.697777 5.979906 29 C 6.586620 7.140455 8.356287 6.634320 5.509398 30 C 7.548871 8.029297 9.459578 7.706726 6.310197 31 C 8.923279 9.353598 10.760044 9.011956 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836568 8.595460 6.947045 4.864009 46 H 4.570772 5.310902 6.255397 4.579364 3.716537 47 H 8.305817 8.711456 10.422774 8.680767 6.876344 48 H 7.048975 7.594096 8.615189 6.951261 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309116 6.827452 4.543665 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912167 4.342335 7.250505 5.585153 5.076781 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140904 7.606730 2.482740 9.439733 8.975040 28 C 10.326639 10.156587 3.780623 11.685511 11.535637 29 C 9.462348 8.776050 3.762771 10.744371 10.134181 30 C 10.482941 9.991068 4.273865 11.805224 11.364138 31 C 11.829581 11.210141 5.702428 13.137341 12.573370 32 H 2.737797 3.858624 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846315 4.098241 5.569470 4.994498 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803137 7.102332 4.405328 5.371419 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892561 7.953096 6.368142 5.533623 45 H 9.240647 9.541343 2.745902 10.611868 10.883763 46 H 7.390990 6.660398 2.670816 8.642614 8.014203 47 H 11.251051 11.180446 4.655795 12.619621 12.559112 48 H 9.810318 8.867550 4.630082 11.036489 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822915 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946346 0.000000 26 C 8.830642 3.025702 11.106256 1.403773 9.025281 27 C 8.031092 3.778099 9.783539 1.403212 7.805855 28 C 9.876372 4.409679 12.213743 2.425948 9.857853 29 C 9.165567 4.960028 11.018940 2.426825 8.749842 30 C 10.033499 5.219238 12.179915 2.803774 9.736787 31 C 11.262203 6.624175 13.451620 4.232355 10.816398 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132055 4.663235 3.871271 34 H 2.646829 4.614798 5.108141 6.064807 4.137726 35 H 6.410499 4.871161 5.727890 4.901403 6.527615 36 H 6.153626 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355801 7.593166 38 H 3.677171 5.671236 5.124639 5.634724 3.139006 39 H 4.687873 7.285994 3.372942 7.434720 4.277023 40 H 5.057937 8.515103 2.162728 9.989810 6.336208 41 H 5.779427 9.439991 2.145514 9.850579 5.539736 42 H 1.081145 6.945170 5.175635 8.212561 3.150593 43 H 7.615049 1.080595 9.826142 2.948870 8.471600 44 H 3.136721 8.480731 6.223407 8.507923 1.081489 45 H 8.950181 2.727993 11.343153 2.165823 9.370919 46 H 7.464041 4.044412 8.887660 2.147325 7.138181 47 H 10.707008 5.068363 13.198931 3.408810 10.747329 48 H 9.519455 5.902180 11.178837 3.409979 8.883720 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709264 5.018245 6.821879 6.252946 7.061940 34 H 7.066424 6.556455 8.293557 7.862295 8.651146 35 H 6.254621 4.670146 7.192383 5.859894 7.028216 36 H 7.706290 6.351245 8.763596 7.593665 8.719456 37 H 6.540805 5.517306 7.632632 6.772108 7.738327 38 H 6.935349 5.327420 7.797735 6.402681 7.570093 39 H 8.812973 7.053314 9.703390 8.130295 9.404399 40 H 11.149513 10.261397 12.389635 11.593482 12.598813 41 H 11.224032 9.516265 12.161631 10.597839 11.881631 42 H 9.152959 8.578541 10.278507 9.768737 10.564574 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219570 10.304757 9.043018 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381633 3.252018 0.000000 34 H 10.014242 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527125 1.776036 37 H 9.046022 2.473907 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581186 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438538 41 H 13.028016 5.806058 6.602122 6.116136 5.556533 42 H 11.839115 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667335 5.397665 5.926732 44 H 11.043164 6.969128 4.766307 5.189946 7.122161 45 H 4.580847 6.844874 5.869351 7.053067 6.735447 46 H 4.596605 5.573739 4.579883 6.083546 3.784457 47 H 2.676157 8.956405 7.686183 9.113839 8.220990 48 H 2.676175 8.048882 6.773222 8.408158 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357815 4.701334 43 H 6.815379 5.592312 6.667698 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154445 45 H 8.031095 6.780911 7.434432 9.307919 11.178506 46 H 5.501878 4.871606 4.463127 6.051673 9.516059 47 H 9.757546 8.561725 8.811082 10.753987 13.285800 48 H 7.827128 7.163640 6.518300 8.116594 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807393 4.167790 9.291556 0.000000 45 H 11.655234 9.150308 2.249897 10.011727 0.000000 46 H 8.507524 8.072114 4.798737 7.528638 4.298429 47 H 13.207482 11.062059 4.700785 11.199817 2.451540 48 H 10.549781 10.209351 6.348171 9.061980 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363276582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2320 1856. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000512 -0.000003195 -0.000002104 2 9 0.000000314 -0.000002329 -0.000000761 3 9 -0.000000172 0.000001406 -0.000000205 4 8 -0.000000189 0.000001487 0.000000594 5 7 -0.000000025 -0.000001077 0.000002959 6 7 0.000000151 -0.000000231 -0.000001468 7 7 -0.000000116 0.000000331 0.000003805 8 7 -0.000000040 -0.000001087 0.000005268 9 7 -0.000000274 0.000002456 -0.000000047 10 6 -0.000000050 0.000000115 0.000000084 11 6 0.000000081 -0.000000396 -0.000001679 12 6 0.000000093 -0.000001301 0.000001312 13 6 -0.000000093 0.000000386 0.000000013 14 6 -0.000000019 0.000001085 -0.000002866 15 6 0.000000138 -0.000001030 -0.000001590 16 6 0.000000154 -0.000000769 -0.000000457 17 6 -0.000000243 0.000001979 0.000000377 18 6 0.000000176 -0.000001247 -0.000001390 19 6 0.000000108 -0.000000497 -0.000000435 20 6 -0.000000260 0.000002351 0.000000265 21 6 0.000000119 -0.000001884 0.000003804 22 6 0.000000370 -0.000002776 -0.000001854 23 6 -0.000000160 0.000001088 -0.000000160 24 6 0.000000083 -0.000000440 -0.000001203 25 6 -0.000000329 0.000000252 0.000005158 26 6 0.000000310 -0.000001338 -0.000001246 27 6 -0.000000125 0.000001249 -0.000000794 28 6 0.000000146 -0.000000594 -0.000001077 29 6 -0.000000159 0.000001997 -0.000000418 30 6 -0.000000091 0.000001063 -0.000000576 31 6 -0.000000315 0.000001795 -0.000000227 32 1 0.000000249 -0.000001351 -0.000002127 33 1 0.000000131 -0.000001506 0.000001435 34 1 0.000000278 -0.000002506 0.000000879 35 1 -0.000000149 0.000002077 -0.000002452 36 1 -0.000000068 0.000001582 -0.000002904 37 1 0.000000073 0.000000721 -0.000004102 38 1 -0.000000250 0.000001538 0.000001801 39 1 -0.000000390 0.000002944 0.000000662 40 1 0.000000198 -0.000001468 -0.000000812 41 1 -0.000000467 0.000003563 0.000000538 42 1 0.000000224 -0.000003050 0.000003467 43 1 0.000000538 -0.000003798 -0.000002052 44 1 -0.000000373 0.000001175 0.000006093 45 1 0.000000359 -0.000002650 -0.000001635 46 1 -0.000000222 0.000001934 -0.000000649 47 1 0.000000187 -0.000001330 -0.000001107 48 1 -0.000000408 0.000003273 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 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= 3.37D-11 DEPred=-3.37D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.67833726D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66252 0.33748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.407001D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715037 2.562905 2 9 0 -3.569146 -1.141896 1.732312 3 9 0 -7.010467 -1.112029 -1.437629 4 8 0 -0.873477 0.289534 -1.258818 5 7 0 -2.130164 2.040754 0.730046 6 7 0 1.550133 -1.017925 0.230146 7 7 0 -1.822773 2.742868 -0.383026 8 7 0 -3.484074 3.761739 0.750039 9 7 0 8.660244 0.931238 -1.670432 10 6 0 -1.561192 -0.210093 -0.138942 11 6 0 -0.886810 -1.562551 0.256362 12 6 0 -1.437745 0.801624 1.025187 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940385 15 6 0 0.478308 -1.383654 0.866435 16 6 0 -3.968969 -0.907080 0.462165 17 6 0 -3.519360 -0.243079 -1.770074 18 6 0 2.652041 -0.968853 1.055480 19 6 0 -5.304213 -1.134359 0.171256 20 6 0 -4.851052 -0.457116 -2.113410 21 6 0 -3.121545 2.659962 1.389445 22 6 0 2.404127 -1.316494 2.361228 23 6 0 -5.722502 -0.899729 -1.130321 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.664999 3.762549 -0.327545 26 6 0 5.114080 -0.524582 1.273154 27 6 0 4.033032 -0.209967 -0.863101 28 6 0 6.325900 -0.140901 0.723255 29 6 0 5.239908 0.175352 -1.424880 30 6 0 6.396338 0.212346 -0.632992 31 6 0 7.644084 0.608550 -1.204829 32 1 0 -1.527239 -2.012061 1.021189 33 1 0 -0.379692 1.026515 1.181836 34 1 0 -1.858872 0.401617 1.947334 35 1 0 -0.152152 -2.101165 -1.710372 36 1 0 -1.796913 -2.678395 -1.369975 37 1 0 -0.404152 -3.480202 -0.623028 38 1 0 -1.071871 1.244845 -1.315710 39 1 0 -2.815574 0.094685 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210965 -0.286984 -3.121829 42 1 0 -3.534983 2.283539 2.314783 43 1 0 3.087242 -1.361428 3.197302 44 1 0 -2.679235 4.528695 -1.090720 45 1 0 5.081672 -0.795675 2.323110 46 1 0 3.134197 -0.240126 -1.468354 47 1 0 7.219913 -0.113429 1.336951 48 1 0 5.293156 0.448455 -2.473459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130551 4.811445 7 N 5.931091 4.755614 6.548633 2.772548 1.351436 8 N 7.156877 5.001773 6.401168 4.786119 2.189809 9 N 9.352730 12.862136 15.805073 9.564154 11.109735 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979988 4.400999 5.659782 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843440 6.110972 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140695 5.872961 23 C 7.497745 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641258 11.141070 5.200820 6.618308 25 C 7.073223 5.395746 6.623963 4.017294 2.090244 26 C 4.702503 8.717243 12.437769 6.551680 7.704219 27 C 4.977127 8.086889 11.095164 4.947719 6.751951 28 C 6.077594 9.996606 13.545154 7.479633 8.732965 29 C 6.294650 9.449997 12.317841 6.116706 7.901987 30 C 6.767109 10.331481 13.496067 7.297111 8.826221 31 C 8.191692 11.722942 14.757047 8.523704 10.066323 32 H 2.767193 2.330722 6.076317 3.305023 4.107748 33 H 3.271521 3.895850 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944504 6.934643 2.537647 5.198429 36 H 4.784303 3.889193 5.444192 3.110256 5.176052 37 H 3.821165 4.586119 7.065070 3.851675 5.940613 38 H 5.208542 4.606882 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867141 3.474773 6.139175 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186274 6.699517 44 H 8.006403 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677878 12.667401 7.033611 7.911622 46 H 4.909591 7.482798 10.182110 4.047950 6.144011 47 H 6.775666 10.845177 14.532695 8.509017 9.614197 48 H 7.118505 9.937712 12.445368 6.287127 8.240360 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613482 10.716019 12.702554 0.000000 10 C 3.235608 2.974555 4.501468 10.398358 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587515 2.428937 3.609078 10.452394 1.547258 13 C 4.676026 3.424880 4.416610 11.840968 1.535096 14 C 3.026139 5.383525 7.029941 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702750 12.939258 2.577695 17 C 5.504636 3.703807 4.731890 12.236490 2.548745 18 C 1.377602 5.989168 7.753948 6.865817 4.444513 19 C 6.855588 5.240281 5.255442 14.236031 3.867907 20 C 6.839732 4.733350 5.278892 13.589661 3.844831 21 C 6.057673 2.198939 1.324455 12.294791 3.606645 22 C 2.315159 6.471169 7.940737 7.774675 4.816506 23 C 7.399733 5.388399 5.502326 14.508878 4.333005 24 C 2.454786 6.709730 8.604541 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750778 4.127450 26 C 3.746061 7.844686 9.621562 4.833155 6.830240 27 C 2.830684 6.575725 8.653528 4.833759 5.640899 28 C 4.880602 8.714405 10.557789 3.511179 7.934380 29 C 4.216333 7.586769 9.679892 3.511461 6.932328 30 C 5.073882 8.603476 10.589311 2.591980 7.984035 31 C 6.468447 9.739201 11.730303 1.163398 9.302870 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968109 2.734436 4.159939 9.479712 2.160925 34 H 4.072487 3.303534 3.919849 11.136451 2.194391 35 H 2.799427 5.293154 7.178369 9.319624 2.833892 36 H 4.064512 5.510429 6.986866 11.066700 2.768307 37 H 3.257290 6.387228 7.988551 10.135143 3.502384 38 H 3.792717 1.917766 4.052258 9.743625 1.934183 39 H 5.279521 3.546137 4.960089 11.537761 2.710504 40 H 7.586388 6.078181 5.814091 15.073743 4.730559 41 H 7.581718 5.306684 5.862224 14.000038 4.714273 42 H 6.411223 3.228129 2.153158 12.900938 4.016817 43 H 3.359273 7.332956 8.684362 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910565 4.961050 45 H 4.111163 8.216800 9.829373 5.633541 7.108603 46 H 2.449313 5.886233 8.045974 5.652444 4.880053 47 H 5.847182 9.637786 11.398980 3.494314 8.904797 48 H 4.844582 7.763420 9.920108 3.495027 7.270883 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582771 7.054379 5.333767 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689299 8.338093 6.625603 4.732210 27 C 5.223746 5.875232 7.086117 5.359655 4.123700 28 C 7.366292 7.826474 9.445891 7.697774 5.979906 29 C 6.586620 7.140455 8.356286 6.634320 5.509398 30 C 7.548871 8.029300 9.459578 7.706725 6.310197 31 C 8.923279 9.353601 10.760044 9.011954 7.720580 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362572 6.836575 8.595463 6.947041 4.864009 46 H 4.570771 5.310899 6.255395 4.579366 3.716537 47 H 8.305817 8.711462 10.422776 8.680764 6.876344 48 H 7.048975 7.594095 8.615187 6.951262 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827454 4.543665 4.997736 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275881 9.177870 25 C 4.912169 4.342335 7.250506 5.585155 5.076782 26 C 9.127200 9.158426 2.511253 10.494134 10.525077 27 C 8.140903 7.606728 2.482740 9.439732 8.975038 28 C 10.326641 10.156587 3.780624 11.685512 11.535637 29 C 9.462347 8.776048 3.762771 10.744370 10.134179 30 C 10.482941 9.991067 4.273865 11.805224 11.364137 31 C 11.829581 11.210140 5.702428 13.137341 12.573368 32 H 2.737797 3.858625 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102335 4.405328 5.371417 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953095 6.368145 5.533624 45 H 9.240650 9.541345 2.745902 10.611870 10.883765 46 H 7.390987 6.660395 2.670816 8.642612 8.014199 47 H 11.251054 11.180447 4.655795 12.619623 12.559113 48 H 9.810317 8.867547 4.630082 11.036487 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822918 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632904 7.946347 0.000000 26 C 8.830650 3.025702 11.106257 1.403773 9.025286 27 C 8.031092 3.778099 9.783538 1.403212 7.805851 28 C 9.876379 4.409680 12.213744 2.425948 9.857858 29 C 9.165567 4.960028 11.018938 2.426825 8.749839 30 C 10.033502 5.219238 12.179914 2.803774 9.736788 31 C 11.262207 6.624175 13.451619 4.232355 10.816400 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663238 3.871271 34 H 2.646829 4.614800 5.108140 6.064811 4.137726 35 H 6.410499 4.871160 5.727889 4.901401 6.527615 36 H 6.153626 5.781469 4.316403 6.398546 6.582248 37 H 7.009700 4.633989 5.933045 5.355799 7.593166 38 H 3.677171 5.671234 5.124640 5.634723 3.139006 39 H 4.687871 7.285994 3.372942 7.434719 4.277022 40 H 5.057938 8.515104 2.162728 9.989811 6.336211 41 H 5.779426 9.439991 2.145514 9.850578 5.539737 42 H 1.081145 6.945173 5.175633 8.212566 3.150593 43 H 7.615049 1.080595 9.826143 2.948870 8.471597 44 H 3.136721 8.480728 6.223410 8.507923 1.081489 45 H 8.950191 2.727994 11.343155 2.165823 9.370927 46 H 7.464036 4.044412 8.887657 2.147325 7.138173 47 H 10.707017 5.068363 13.198932 3.408810 10.747336 48 H 9.519453 5.902180 11.178834 3.409979 8.883714 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709271 5.018245 6.821885 6.252947 7.061943 34 H 7.066430 6.556456 8.293563 7.862297 8.651150 35 H 6.254618 4.670146 7.192380 5.859893 7.028214 36 H 7.706287 6.351245 8.763594 7.593664 8.719454 37 H 6.540802 5.517306 7.632628 6.772108 7.738325 38 H 6.935350 5.327416 7.797736 6.402678 7.570092 39 H 8.812973 7.053312 9.703390 8.130293 9.404398 40 H 11.149515 10.261397 12.389637 11.593481 12.598814 41 H 11.224032 9.516263 12.161631 10.597836 11.881629 42 H 9.152968 8.578541 10.278516 9.768738 10.564580 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584324 8.219566 10.304761 9.043014 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381637 3.252017 0.000000 34 H 10.014246 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527124 1.776036 37 H 9.046020 2.473907 4.854753 4.877652 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492482 39 H 10.554822 4.319098 4.530184 4.581185 3.546101 40 H 13.957616 4.494127 6.149624 4.650798 6.438537 41 H 13.028014 5.806059 6.602122 6.116136 5.556533 42 H 11.839121 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667334 5.397666 5.926732 44 H 11.043164 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869359 7.053075 6.735443 46 H 4.596605 5.573739 4.579880 6.083544 3.784459 47 H 2.676157 8.956405 7.686191 9.113846 8.220986 48 H 2.676175 8.048882 6.773222 8.408158 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357813 4.701334 43 H 6.815379 5.592313 6.667696 8.347307 9.354732 44 H 7.266266 8.338895 3.663047 4.661384 7.154449 45 H 8.031092 6.780905 7.434435 9.307920 11.178509 46 H 5.501879 4.871610 4.463120 6.051669 9.516057 47 H 9.757543 8.561720 8.811084 10.753988 13.285802 48 H 7.827128 7.163641 6.518296 8.116590 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610420 0.000000 44 H 5.807394 4.167790 9.291552 0.000000 45 H 11.655235 9.150320 2.249897 10.011734 0.000000 46 H 8.507520 8.072111 4.798737 7.528629 4.298429 47 H 13.207482 11.062071 4.700785 11.199823 2.451540 48 H 10.549777 10.209350 6.348170 9.061972 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362797185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2466 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003105 -0.000002094 2 9 0.000000300 -0.000002329 -0.000000764 3 9 -0.000000226 0.000001399 -0.000000219 4 8 -0.000000198 0.000001500 0.000000598 5 7 -0.000000021 -0.000001041 0.000003014 6 7 0.000000191 -0.000000154 -0.000001530 7 7 -0.000000196 0.000000223 0.000003846 8 7 -0.000000052 -0.000001099 0.000005213 9 7 -0.000000354 0.000002436 -0.000000003 10 6 -0.000000112 0.000000073 0.000000110 11 6 0.000000025 -0.000000367 -0.000001763 12 6 0.000000062 -0.000001271 0.000001300 13 6 -0.000000125 0.000000388 -0.000000029 14 6 -0.000000034 0.000001081 -0.000002861 15 6 0.000000116 -0.000001141 -0.000001549 16 6 0.000000230 -0.000000738 -0.000000489 17 6 -0.000000176 0.000001967 0.000000468 18 6 0.000000174 -0.000001249 -0.000001215 19 6 0.000000087 -0.000000502 -0.000000429 20 6 -0.000000243 0.000002364 0.000000235 21 6 0.000000223 -0.000001968 0.000003777 22 6 0.000000356 -0.000002844 -0.000001903 23 6 -0.000000128 0.000001089 -0.000000125 24 6 0.000000061 -0.000000447 -0.000001181 25 6 -0.000000332 0.000000394 0.000005165 26 6 0.000000307 -0.000001331 -0.000001254 27 6 -0.000000123 0.000001244 -0.000000826 28 6 0.000000116 -0.000000595 -0.000001038 29 6 -0.000000193 0.000001983 -0.000000455 30 6 -0.000000171 0.000001034 -0.000000511 31 6 -0.000000077 0.000001868 -0.000000352 32 1 0.000000262 -0.000001361 -0.000002119 33 1 0.000000145 -0.000001508 0.000001437 34 1 0.000000288 -0.000002512 0.000000877 35 1 -0.000000147 0.000002081 -0.000002451 36 1 -0.000000069 0.000001578 -0.000002906 37 1 0.000000082 0.000000712 -0.000004101 38 1 -0.000000253 0.000001530 0.000001800 39 1 -0.000000406 0.000002936 0.000000649 40 1 0.000000197 -0.000001466 -0.000000807 41 1 -0.000000469 0.000003563 0.000000533 42 1 0.000000232 -0.000003034 0.000003458 43 1 0.000000506 -0.000003808 -0.000002083 44 1 -0.000000379 0.000001184 0.000006085 45 1 0.000000367 -0.000002636 -0.000001619 46 1 -0.000000229 0.000001922 -0.000000653 47 1 0.000000189 -0.000001315 -0.000001105 48 1 -0.000000397 0.000003268 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001648 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 0.000000031 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 Trust test= 0.00D+00 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-8.47140018D-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= 5.36437102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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0.00257 D103 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D105 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13948 0.00000 0.00000 0.00001 0.00001 3.13948 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-6.544172D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715039 2.562893 2 9 0 -3.569144 -1.141912 1.732304 3 9 0 -7.010470 -1.112023 -1.437630 4 8 0 -0.873481 0.289547 -1.258817 5 7 0 -2.130169 2.040749 0.730063 6 7 0 1.550135 -1.017926 0.230135 7 7 0 -1.822781 2.742872 -0.383003 8 7 0 -3.484076 3.761736 0.750078 9 7 0 8.660258 0.931212 -1.670429 10 6 0 -1.561194 -0.210089 -0.138944 11 6 0 -0.886809 -1.562550 0.256348 12 6 0 -1.437748 0.801618 1.025193 13 6 0 -3.038175 -0.457742 -0.476162 14 6 0 -0.805404 -2.514178 -0.940408 15 6 0 0.478308 -1.383656 0.866423 16 6 0 -3.968969 -0.907085 0.462160 17 6 0 -3.519364 -0.243066 -1.770074 18 6 0 2.652041 -0.968851 1.055473 19 6 0 -5.304214 -1.134364 0.171252 20 6 0 -4.851057 -0.457101 -2.113410 21 6 0 -3.121546 2.659953 1.389472 22 6 0 2.404124 -1.316491 2.361220 23 6 0 -5.722504 -0.899723 -1.130323 24 6 0 3.948668 -0.565585 0.491671 25 6 0 -2.665006 3.762553 -0.327510 26 6 0 5.114063 -0.524501 1.273173 27 6 0 4.033055 -0.210051 -0.863127 28 6 0 6.325886 -0.140827 0.723276 29 6 0 5.239934 0.175261 -1.424904 30 6 0 6.396346 0.212333 -0.632993 31 6 0 7.644095 0.608530 -1.204828 32 1 0 -1.527237 -2.012068 1.021171 33 1 0 -0.379695 1.026509 1.181843 34 1 0 -1.858873 0.401602 1.947337 35 1 0 -0.152148 -2.101147 -1.710390 36 1 0 -1.796909 -2.678379 -1.370000 37 1 0 -0.404150 -3.480193 -0.623059 38 1 0 -1.071876 1.244859 -1.315701 39 1 0 -2.815580 0.094706 -2.522314 40 1 0 -5.989141 -1.481735 0.935484 41 1 0 -5.210971 -0.286961 -3.121827 42 1 0 -3.534980 2.283523 2.314809 43 1 0 3.087238 -1.361430 3.197294 44 1 0 -2.679244 4.528706 -1.090678 45 1 0 5.081637 -0.795520 2.323147 46 1 0 3.134234 -0.240270 -1.468398 47 1 0 7.219885 -0.113291 1.336990 48 1 0 5.293198 0.448298 -2.473500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436837 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611301 4.273462 6.297540 0.000000 5 N 5.076287 3.633795 6.201307 2.932852 0.000000 6 N 2.562360 5.336562 8.722055 3.130556 4.811451 7 N 5.931081 4.755613 6.548631 2.772549 1.351436 8 N 7.156863 5.001777 6.401176 4.786122 2.189809 9 N 9.352730 12.862142 15.805085 9.564169 11.109759 10 C 3.861726 2.898573 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369597 2.392941 3.841109 12 C 3.672940 2.969876 6.386138 2.407762 1.449825 13 C 5.017727 2.372201 4.139037 2.420102 2.919232 14 C 3.916044 4.082250 6.380918 2.822569 5.029199 15 C 1.749974 4.146090 7.839914 3.023837 4.306889 16 C 5.229515 1.352136 3.591926 3.738413 3.484636 17 C 6.259457 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260287 9.979989 4.401001 5.659780 19 C 6.536641 2.333969 2.345275 4.868676 4.524176 20 C 7.405257 4.111178 2.355560 4.136293 4.661312 21 C 5.959635 3.843443 6.110977 4.205480 1.342037 22 C 1.712012 6.008822 10.154194 5.140693 5.872951 23 C 7.497741 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641258 11.141073 5.200826 6.618313 25 C 7.073212 5.395746 6.623965 4.017296 2.090244 26 C 4.702502 8.717229 12.437763 6.551667 7.704179 27 C 4.977128 8.086906 11.095181 4.947753 6.752013 28 C 6.077593 9.996596 13.545152 7.479626 8.732937 29 C 6.294651 9.450014 12.317860 6.116739 7.902048 30 C 6.767109 10.331485 13.496076 7.297123 8.826238 31 C 8.191692 11.722948 14.757058 8.523718 10.066344 32 H 2.767193 2.330722 6.076317 3.305022 4.107748 33 H 3.271510 3.895850 7.443262 2.596875 2.072908 34 H 3.416525 2.313807 6.347284 3.356037 2.059650 35 H 4.384796 4.944506 6.934648 2.537648 5.198431 36 H 4.784307 3.889195 5.444195 3.110252 5.176051 37 H 3.821174 4.586118 7.065071 3.851675 5.940613 38 H 5.208536 4.606882 6.390357 0.977352 2.436920 39 H 6.469768 4.494314 4.497759 2.325109 3.851601 40 H 6.938147 2.570367 2.609880 5.841436 5.228934 41 H 8.360946 5.195107 2.599123 4.755732 5.454048 42 H 5.867126 3.474778 6.139182 4.881631 2.131631 43 H 2.446142 6.819223 11.113436 6.186272 6.699507 44 H 8.006392 6.396645 7.120233 4.610805 3.131536 45 H 4.433269 8.677851 12.667386 7.033582 7.911541 46 H 4.909594 7.482829 10.182138 4.048013 6.144121 47 H 6.775664 10.845159 14.532687 8.508999 9.614144 48 H 7.118506 9.937740 12.445396 6.287177 8.240455 6 7 8 9 10 6 N 0.000000 7 N 5.088822 0.000000 8 N 6.961235 2.254297 0.000000 9 N 7.613484 10.716048 12.702581 0.000000 10 C 3.235612 2.974555 4.501470 10.398369 0.000000 11 C 2.497198 4.452132 5.944543 10.053746 1.562114 12 C 3.587520 2.428937 3.609078 10.452410 1.547258 13 C 4.676029 3.424879 4.416615 11.840980 1.535097 14 C 3.026136 5.383525 7.029945 10.099623 2.553896 15 C 1.299012 4.887158 6.495312 8.873473 2.558826 16 C 5.525090 4.317709 4.702756 12.939267 2.577695 17 C 5.504640 3.703807 4.731897 12.236504 2.548745 18 C 1.377602 5.989168 7.753944 6.865817 4.444514 19 C 6.855590 5.240280 5.255448 14.236040 3.867906 20 C 6.839736 4.733349 5.278900 13.589675 3.844831 21 C 6.057678 2.198939 1.324455 12.294814 3.606647 22 C 2.315159 6.471161 7.940723 7.774675 4.816503 23 C 7.399736 5.388398 5.502334 14.508890 4.333005 24 C 2.454787 6.709737 8.604544 5.395753 5.557215 25 C 6.397762 1.323696 1.353540 11.750809 4.127451 26 C 3.746063 7.844645 9.621510 4.833155 6.830226 27 C 2.830685 6.575796 8.653599 4.833759 5.640927 28 C 4.880604 8.714376 10.557750 3.511179 7.934372 29 C 4.216334 7.586840 9.679964 3.511461 6.932354 30 C 5.073883 8.603497 10.589328 2.591980 7.984044 31 C 6.468449 9.739227 11.730326 1.163398 9.302880 32 H 3.329305 4.966740 6.102419 10.940414 2.143396 33 H 2.968115 2.734436 4.159936 9.479730 2.160925 34 H 4.072490 3.303533 3.919849 11.136464 2.194391 35 H 2.799423 5.293156 7.178373 9.319618 2.833893 36 H 4.064510 5.510427 6.986870 11.066695 2.768305 37 H 3.257288 6.387228 7.988553 10.135135 3.502384 38 H 3.792722 1.917767 4.052262 9.743645 1.934183 39 H 5.279525 3.546137 4.960095 11.537776 2.710504 40 H 7.586390 6.078180 5.814096 15.073751 4.730559 41 H 7.581722 5.306683 5.862232 14.000053 4.714273 42 H 6.411226 3.228129 2.153158 12.900957 4.016820 43 H 3.359273 7.332947 8.684347 7.746579 5.836437 44 H 7.099107 2.103221 2.150437 11.910599 4.961050 45 H 4.111165 8.216718 9.829271 5.633541 7.108574 46 H 2.449313 5.886359 8.046100 5.652444 4.880103 47 H 5.847184 9.637731 11.398907 3.494314 8.904780 48 H 4.844582 7.763531 9.920225 3.495027 7.270923 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070785 0.000000 15 C 1.505902 2.910653 3.876275 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574601 3.638407 1.397082 3.634815 4.922748 18 C 3.676213 4.456663 5.914871 4.280829 2.221017 19 C 4.438924 4.407584 2.451915 4.835180 5.829491 20 C 4.749003 4.804777 2.442769 4.687730 6.175762 21 C 4.909944 2.534026 3.634222 6.128988 5.439054 22 C 3.914240 4.585994 6.197323 4.757759 2.438790 23 C 5.074066 5.089199 2.798016 5.178843 6.532324 24 C 4.942789 5.582774 7.054383 5.333767 3.585119 25 C 5.644431 3.478952 4.239369 6.575038 6.147306 26 C 6.174298 6.689269 8.338083 6.625620 4.732211 27 C 5.223748 5.875279 7.086141 5.359632 4.123702 28 C 7.366294 7.826453 9.445885 7.697787 5.979907 29 C 6.586621 7.140500 8.356309 6.634299 5.509400 30 C 7.548873 8.029312 9.459587 7.706722 6.310198 31 C 8.923281 9.353616 10.760055 9.011950 7.720582 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466916 4.149897 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167458 4.190731 3.543057 1.090968 2.748133 36 H 2.172180 4.239850 2.696464 1.092975 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718962 38 H 3.222907 2.410417 2.733132 3.787111 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951645 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633611 5.711392 3.427791 5.397047 7.033973 42 H 5.103171 2.873593 3.943459 6.408195 5.626056 43 H 4.947996 5.465556 7.199418 5.796729 3.498567 44 H 6.490817 4.461996 5.036977 7.289450 6.982579 45 H 6.362574 6.836513 8.595439 6.947073 4.864009 46 H 4.570773 5.310984 6.255435 4.579321 3.716539 47 H 8.305819 8.711422 10.422762 8.680786 6.876345 48 H 7.048976 7.594164 8.615222 6.951229 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826179 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160894 2.425637 0.000000 21 C 3.781772 4.309120 6.827451 4.543670 4.997741 22 C 6.662609 7.301202 1.373788 8.015460 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925054 7.809675 1.470285 9.275883 9.177875 25 C 4.912171 4.342338 7.250504 5.585157 5.076785 26 C 9.127190 9.158418 2.511254 10.494125 10.525071 27 C 8.140923 7.606752 2.482741 9.439750 8.975059 28 C 10.326634 10.156584 3.780624 11.685507 11.535635 29 C 9.462367 8.776072 3.762772 10.744389 10.134201 30 C 10.482948 9.991078 4.273866 11.805231 11.364147 31 C 11.829589 11.210153 5.702428 13.137350 12.573381 32 H 2.737797 3.858625 4.307650 3.969669 4.826106 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893254 4.122132 4.798115 4.169418 5.116659 35 H 4.551250 3.846319 4.098240 5.569473 4.994503 36 H 3.348453 3.009595 5.347763 4.130451 3.848968 37 H 4.528412 4.636723 4.297047 5.490398 5.579894 38 H 4.023034 2.900098 4.938677 5.077835 4.220808 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714921 4.803141 7.102330 4.405335 5.371424 43 H 7.581389 8.341024 2.220567 8.923282 9.593640 44 H 5.798493 4.892564 7.953094 6.368147 5.533627 45 H 9.240627 9.541325 2.745902 10.611850 10.883748 46 H 7.391021 6.660434 2.670817 8.642642 8.014233 47 H 11.251039 11.180436 4.655795 12.619611 12.559104 48 H 9.810347 8.867584 4.630083 11.036515 10.190944 21 22 23 24 25 21 C 0.000000 22 C 6.876732 0.000000 23 C 5.077957 8.854754 0.000000 24 C 7.822920 2.538639 9.811936 0.000000 25 C 2.090977 7.663031 5.632906 7.946353 0.000000 26 C 8.830603 3.025701 11.106250 1.403773 9.025239 27 C 8.031154 3.778100 9.783556 1.403212 7.805926 28 C 9.876344 4.409678 12.213741 2.425948 9.857823 29 C 9.165630 4.960028 11.018958 2.426825 8.749916 30 C 10.033517 5.219238 12.179923 2.803774 9.736810 31 C 11.262227 6.624175 13.451630 4.232355 10.816427 32 H 4.950277 4.211314 4.844224 5.688429 6.038187 33 H 3.198281 3.824948 6.132055 4.663242 3.871270 34 H 2.646829 4.614790 5.108140 6.064813 4.137726 35 H 6.410503 4.871162 5.727894 4.901400 6.527618 36 H 6.153629 5.781473 4.316406 6.398546 6.582248 37 H 7.009702 4.633997 5.933046 5.355800 7.593167 38 H 3.677173 5.671229 5.124641 5.634728 3.139008 39 H 4.687876 7.285992 3.372942 7.434725 4.277025 40 H 5.057943 8.515100 2.162728 9.989812 6.336212 41 H 5.779431 9.439991 2.145514 9.850584 5.539740 42 H 1.081145 6.945158 5.175640 8.212566 3.150593 43 H 7.615034 1.080595 9.826139 2.948869 8.471586 44 H 3.136721 8.480718 6.223412 8.507929 1.081489 45 H 8.950098 2.727991 11.343138 2.165824 9.370832 46 H 7.464148 4.044414 8.887688 2.147325 7.138306 47 H 10.706953 5.068361 13.198922 3.408811 10.747269 48 H 9.519554 5.902181 11.178864 3.409979 8.883838 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810524 6.141229 8.078480 7.520791 8.394485 33 H 5.709234 5.018300 6.821860 6.252998 7.061957 34 H 7.066400 6.556496 8.293542 7.862335 8.651160 35 H 6.254634 4.670120 7.192392 5.859871 7.028210 36 H 7.706303 6.351224 8.763606 7.593645 8.719451 37 H 6.540832 5.517268 7.632651 6.772074 7.738319 38 H 6.935326 5.327467 7.797720 6.402727 7.570108 39 H 8.812966 7.053337 9.703387 8.130320 9.404410 40 H 11.149506 10.261413 12.389631 11.593498 12.598820 41 H 11.224028 9.516284 12.161630 10.597860 11.881641 42 H 9.152921 8.578598 10.278479 9.768795 10.564592 43 H 2.917313 4.325190 4.254348 5.325433 5.300757 44 H 9.584276 8.219645 10.304725 9.043096 10.060163 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381652 3.252018 0.000000 34 H 10.014258 2.606447 1.778893 0.000000 35 H 8.269180 3.059450 4.266031 4.749277 0.000000 36 H 9.998180 2.496877 4.716630 4.527124 1.776036 37 H 9.046013 2.473905 4.854754 4.877652 1.774137 38 H 8.739871 4.034339 2.600869 3.460905 3.492482 39 H 10.554836 4.319098 4.530184 4.581185 3.546104 40 H 13.957623 4.494127 6.149624 4.650797 6.438541 41 H 13.028028 5.806059 6.602122 6.116135 5.556538 42 H 11.839137 4.914939 3.580436 2.546762 6.846248 43 H 6.635086 5.143173 4.667325 5.397656 5.926734 44 H 11.043194 6.969128 4.766305 5.189946 7.122164 45 H 4.580846 6.844878 5.869285 7.053015 6.735473 46 H 4.596604 5.573737 4.579979 6.083615 3.784406 47 H 2.676157 8.956408 7.686145 9.113807 8.221007 48 H 2.676176 8.048880 6.773299 8.408217 6.060842 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822004 0.000000 39 H 3.171043 4.711906 2.412316 0.000000 40 H 4.931736 6.133108 6.056537 4.951063 0.000000 41 H 4.521460 6.288569 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508471 5.357818 4.701341 43 H 6.815382 5.592320 6.667691 8.347305 9.354727 44 H 7.266266 8.338896 3.663049 4.661387 7.154450 45 H 8.031121 6.780963 7.434385 9.307901 11.178489 46 H 5.501839 4.871536 4.463215 6.051713 9.516084 47 H 9.757564 8.561759 8.811052 10.753978 13.285790 48 H 7.827097 7.163585 6.518372 8.116630 11.943089 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485517 7.610404 0.000000 44 H 5.807397 4.167790 9.291541 0.000000 45 H 11.655221 9.150228 2.249892 10.011637 0.000000 46 H 8.507553 8.072212 4.798739 7.528767 4.298430 47 H 13.207475 11.062006 4.700782 11.199753 2.451539 48 H 10.549811 10.209441 6.348171 9.062107 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623071 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3357609516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2851 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2765 1515. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002972 -0.000002051 2 9 0.000000348 -0.000002355 -0.000000669 3 9 -0.000000072 0.000001431 -0.000000196 4 8 -0.000000232 0.000001541 0.000000672 5 7 0.000000131 -0.000000830 0.000002820 6 7 -0.000000180 -0.000000261 -0.000001086 7 7 -0.000000467 0.000000464 0.000003601 8 7 -0.000000232 -0.000001284 0.000005139 9 7 -0.000000301 0.000002456 -0.000000015 10 6 0.000000116 -0.000000042 0.000000075 11 6 0.000000273 -0.000000401 -0.000001645 12 6 0.000000172 -0.000001526 0.000001325 13 6 0.000000176 0.000000474 0.000000167 14 6 -0.000000023 0.000001161 -0.000002758 15 6 0.000000332 -0.000001123 -0.000001947 16 6 0.000000018 -0.000000798 -0.000000363 17 6 -0.000000374 0.000002014 0.000000133 18 6 0.000000433 -0.000000932 -0.000001753 19 6 -0.000000140 -0.000000473 -0.000000757 20 6 -0.000000375 0.000002308 0.000000328 21 6 -0.000000028 -0.000001859 0.000004090 22 6 0.000000461 -0.000002998 -0.000001935 23 6 -0.000000052 0.000001045 0.000000028 24 6 0.000000122 -0.000000425 -0.000001194 25 6 0.000000203 0.000000247 0.000005148 26 6 -0.000000047 -0.000001376 -0.000001437 27 6 -0.000000142 0.000001145 -0.000000419 28 6 0.000000085 -0.000000613 -0.000001054 29 6 -0.000000312 0.000001989 -0.000000453 30 6 -0.000000073 0.000001062 -0.000000523 31 6 -0.000000127 0.000001836 -0.000000357 32 1 0.000000200 -0.000001369 -0.000002107 33 1 0.000000112 -0.000001507 0.000001404 34 1 0.000000238 -0.000002520 0.000000938 35 1 -0.000000171 0.000002057 -0.000002445 36 1 -0.000000115 0.000001543 -0.000002952 37 1 0.000000084 0.000000719 -0.000004134 38 1 -0.000000302 0.000001527 0.000001814 39 1 -0.000000362 0.000002963 0.000000619 40 1 0.000000275 -0.000001446 -0.000000813 41 1 -0.000000407 0.000003562 0.000000579 42 1 0.000000225 -0.000003057 0.000003504 43 1 0.000000636 -0.000003836 -0.000001925 44 1 -0.000000419 0.000001213 0.000006098 45 1 0.000000368 -0.000002677 -0.000001612 46 1 -0.000000197 0.000001959 -0.000000662 47 1 0.000000245 -0.000001331 -0.000001102 48 1 -0.000000366 0.000003293 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001652 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 0.000000068 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.09D-11 DEPred=-6.54D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-6.32961601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23465 0.76535 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 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1.92014 -0.00000 -0.00000 0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 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0.00592 D25 -3.14031 0.00000 -0.00000 0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D27 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 -0.00000 -0.00000 0.00000 0.00000 -0.92395 D31 1.24704 -0.00000 -0.00000 0.00000 0.00000 1.24704 D32 -2.98836 0.00000 -0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 -0.00000 -0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 -0.00000 -0.00000 0.00000 0.00000 -0.82308 D35 1.22470 0.00000 -0.00000 0.00000 0.00000 1.22471 D36 1.17225 -0.00000 -0.00000 0.00000 0.00000 1.17225 D37 -2.93995 -0.00000 -0.00000 0.00000 0.00000 -2.93994 D38 -0.89216 0.00000 -0.00000 0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 -0.00000 0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 -0.00000 -0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 0.00000 0.00000 -3.07491 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0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00001 -0.00000 0.00001 3.13915 D87 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 D89 -3.11646 0.00000 0.00005 -0.00000 0.00005 -3.11641 D90 0.02550 0.00000 0.00005 -0.00000 0.00005 0.02555 D91 0.02437 0.00000 0.00006 -0.00000 0.00005 0.02442 D92 -3.11686 0.00000 0.00006 -0.00000 0.00005 -3.11681 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.700941D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715050 2.562898 2 9 0 -3.569143 -1.141893 1.732313 3 9 0 -7.010472 -1.112022 -1.437620 4 8 0 -0.873479 0.289531 -1.258823 5 7 0 -2.130159 2.040753 0.730045 6 7 0 1.550132 -1.017927 0.230143 7 7 0 -1.822772 2.742865 -0.383028 8 7 0 -3.484065 3.761740 0.750044 9 7 0 8.660243 0.931249 -1.670423 10 6 0 -1.561192 -0.210095 -0.138946 11 6 0 -0.886811 -1.562554 0.256356 12 6 0 -1.437740 0.801622 1.025183 13 6 0 -3.038174 -0.457745 -0.476160 14 6 0 -0.805408 -2.514191 -0.940393 15 6 0 0.478307 -1.383660 0.866430 16 6 0 -3.968968 -0.907077 0.462167 17 6 0 -3.519363 -0.243079 -1.770074 18 6 0 2.652040 -0.968857 1.055478 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851057 -0.457113 -2.113406 21 6 0 -3.121535 2.659963 1.389449 22 6 0 2.404126 -1.316505 2.361224 23 6 0 -5.722505 -0.899724 -1.130315 24 6 0 3.948665 -0.565586 0.491676 25 6 0 -2.664996 3.762548 -0.327543 26 6 0 5.114074 -0.524564 1.273160 27 6 0 4.033035 -0.209982 -0.863104 28 6 0 6.325894 -0.140881 0.723263 29 6 0 5.239912 0.175339 -1.424882 30 6 0 6.396337 0.212351 -0.632987 31 6 0 7.644083 0.608559 -1.204822 32 1 0 -1.527241 -2.012064 1.021182 33 1 0 -0.379686 1.026511 1.181829 34 1 0 -1.858865 0.401615 1.947332 35 1 0 -0.152153 -2.101166 -1.710379 36 1 0 -1.796915 -2.678394 -1.369983 37 1 0 -0.404155 -3.480204 -0.623037 38 1 0 -1.071873 1.244843 -1.315715 39 1 0 -2.815578 0.094683 -2.522317 40 1 0 -5.989142 -1.481715 0.935498 41 1 0 -5.210971 -0.286982 -3.121825 42 1 0 -3.534968 2.283541 2.314790 43 1 0 3.087241 -1.361445 3.197298 44 1 0 -2.679235 4.528694 -1.090719 45 1 0 5.081662 -0.795644 2.323119 46 1 0 3.134204 -0.240155 -1.468362 47 1 0 7.219904 -0.113394 1.336964 48 1 0 5.293163 0.448431 -2.473463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611308 4.273462 6.297539 0.000000 5 N 5.076301 3.633793 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130552 4.811441 7 N 5.931096 4.755610 6.548629 2.772548 1.351436 8 N 7.156878 5.001771 6.401169 4.786120 2.189809 9 N 9.352730 12.862131 15.805077 9.564155 11.109726 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672952 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916038 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259460 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401002 5.659778 19 C 6.536643 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661313 21 C 5.959649 3.843438 6.110975 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140699 5.872960 23 C 7.497742 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641254 11.141071 5.200822 6.618302 25 C 7.073228 5.395742 6.623961 4.017295 2.090244 26 C 4.702502 8.717235 12.437767 6.551678 7.704202 27 C 4.977127 8.086889 11.095169 4.947725 6.751954 28 C 6.077594 9.996598 13.545153 7.479632 8.732949 29 C 6.294650 9.449996 12.317847 6.116711 7.901988 30 C 6.767109 10.331477 13.496070 7.297112 8.826213 31 C 8.191692 11.722938 14.757051 8.523705 10.066314 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271526 3.895850 7.443262 2.596874 2.072908 34 H 3.416536 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944508 6.934648 2.537646 5.198429 36 H 4.784302 3.889199 5.444197 3.110253 5.176052 37 H 3.821163 4.586123 7.065073 3.851674 5.940613 38 H 5.208547 4.606880 6.390354 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851603 40 H 6.938148 2.570367 2.609880 5.841435 5.228933 41 H 8.360947 5.195106 2.599123 4.755732 5.454049 42 H 5.867139 3.474773 6.139181 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186278 6.699518 44 H 8.006408 6.396640 7.120226 4.610804 3.131536 45 H 4.433271 8.677867 12.667397 7.033606 7.911598 46 H 4.909592 7.482801 10.182118 4.047962 6.144025 47 H 6.775665 10.845167 14.532692 8.509013 9.614175 48 H 7.118505 9.937714 12.445377 6.287135 8.240367 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613483 10.716014 12.702542 0.000000 10 C 3.235607 2.974554 4.501468 10.398356 0.000000 11 C 2.497198 4.452131 5.944541 10.053744 1.562114 12 C 3.587510 2.428937 3.609078 10.452386 1.547258 13 C 4.676026 3.424877 4.416611 11.840968 1.535096 14 C 3.026141 5.383524 7.029943 10.099632 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317706 4.702750 12.939257 2.577694 17 C 5.504637 3.703806 4.731893 12.236494 2.548745 18 C 1.377602 5.989168 7.753943 6.865817 4.444512 19 C 6.855587 5.240277 5.255441 14.236031 3.867906 20 C 6.839733 4.733347 5.278896 13.589666 3.844831 21 C 6.057668 2.198939 1.324455 12.294778 3.606646 22 C 2.315159 6.471173 7.940735 7.774675 4.816507 23 C 7.399734 5.388395 5.502328 14.508881 4.333005 24 C 2.454786 6.709728 8.604533 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750771 4.127450 26 C 3.746062 7.844673 9.621541 4.833155 6.830235 27 C 2.830684 6.575733 8.653533 4.833759 5.640902 28 C 4.880603 8.714393 10.557768 3.511179 7.934376 29 C 4.216333 7.586775 9.679894 3.511461 6.932330 30 C 5.073882 8.603472 10.589300 2.591980 7.984034 31 C 6.468448 9.739197 11.730291 1.163398 9.302868 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968102 2.734438 4.159938 9.479701 2.160925 34 H 4.072480 3.303534 3.919849 11.136440 2.194391 35 H 2.799429 5.293153 7.178370 9.319628 2.833892 36 H 4.064514 5.510427 6.986868 11.066704 2.768307 37 H 3.257294 6.387227 7.988552 10.135149 3.502384 38 H 3.792718 1.917766 4.052260 9.743626 1.934182 39 H 5.279523 3.546137 4.960094 11.537766 2.710504 40 H 7.586387 6.078176 5.814088 15.073742 4.730559 41 H 7.581720 5.306682 5.862229 14.000044 4.714273 42 H 6.411216 3.228129 2.153158 12.900922 4.016819 43 H 3.359273 7.332962 8.684362 7.746580 5.836442 44 H 7.099100 2.103221 2.150437 11.910560 4.961049 45 H 4.111163 8.216781 9.829344 5.633541 7.108596 46 H 2.449313 5.886253 8.045991 5.652444 4.880060 47 H 5.847183 9.637769 11.398951 3.494314 8.904791 48 H 4.844582 7.763432 9.920118 3.495028 7.270887 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505902 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676213 4.456660 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582764 7.054379 5.333770 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689285 8.338089 6.625610 4.732210 27 C 5.223747 5.875233 7.086121 5.359653 4.123700 28 C 7.366293 7.826461 9.445887 7.697780 5.979906 29 C 6.586620 7.140454 8.356289 6.634319 5.509398 30 C 7.548871 8.029292 9.459578 7.706728 6.310197 31 C 8.923280 9.353593 10.760045 9.011958 7.720581 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131077 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943457 6.408194 5.626054 43 H 4.947996 5.465564 7.199421 5.796725 3.498567 44 H 6.490817 4.461997 5.036973 7.289448 6.982580 45 H 6.362572 6.836556 8.595456 6.947050 4.864009 46 H 4.570772 5.310908 6.255402 4.579360 3.716537 47 H 8.305817 8.711444 10.422771 8.680772 6.876344 48 H 7.048975 7.594098 8.615193 6.951259 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781767 4.309118 6.827448 4.543666 4.997740 22 C 6.662611 7.301204 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925050 7.809672 1.470285 9.275879 9.177872 25 C 4.912166 4.342336 7.250504 5.585152 5.076781 26 C 9.127195 9.158425 2.511253 10.494130 10.525076 27 C 8.140906 7.606734 2.482740 9.439735 8.975044 28 C 10.326636 10.156587 3.780624 11.685508 11.535637 29 C 9.462349 8.776054 3.762771 10.744373 10.134185 30 C 10.482940 9.991070 4.273865 11.805224 11.364140 31 C 11.829580 11.210143 5.702428 13.137341 12.573372 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893255 4.122134 4.798110 4.169419 5.116661 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297046 5.490401 5.579894 38 H 4.023032 2.900097 4.938679 5.077833 4.220805 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714917 4.803141 7.102326 4.405332 5.371424 43 H 7.581390 8.341027 2.220567 8.923283 9.593642 44 H 5.798488 4.892561 7.953095 6.368141 5.533622 45 H 9.240642 9.541341 2.745902 10.611863 10.883761 46 H 7.390993 6.660404 2.670816 8.642618 8.014209 47 H 11.251047 11.180445 4.655795 12.619618 12.559112 48 H 9.810321 8.867556 4.630082 11.036493 10.190920 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822908 2.538639 9.811933 0.000000 25 C 2.090977 7.663044 5.632902 7.946343 0.000000 26 C 8.830628 3.025702 11.106254 1.403773 9.025271 27 C 8.031093 3.778099 9.783543 1.403212 7.805859 28 C 9.876358 4.409679 12.213743 2.425948 9.857842 29 C 9.165566 4.960028 11.018943 2.426825 8.749844 30 C 10.033491 5.219238 12.179916 2.803774 9.736782 31 C 11.262195 6.624175 13.451622 4.232355 10.816393 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824958 6.132055 4.663230 3.871271 34 H 2.646829 4.614795 5.108141 6.064802 4.137726 35 H 6.410500 4.871160 5.727893 4.901404 6.527615 36 H 6.153628 5.781469 4.316407 6.398548 6.582247 37 H 7.009701 4.633988 5.933048 5.355804 7.593166 38 H 3.677172 5.671239 5.124638 5.634724 3.139007 39 H 4.687876 7.285996 3.372942 7.434723 4.277024 40 H 5.057938 8.515100 2.162728 9.989809 6.336207 41 H 5.779431 9.439992 2.145514 9.850581 5.539737 42 H 1.081145 6.945166 5.175639 8.212554 3.150593 43 H 7.615047 1.080595 9.826141 2.948870 8.471602 44 H 3.136721 8.480732 6.223406 8.507921 1.081489 45 H 8.950162 2.727993 11.343150 2.165823 9.370903 46 H 7.464050 4.044413 8.887665 2.147325 7.138194 47 H 10.706989 5.068363 13.198929 3.408810 10.747313 48 H 9.519459 5.902180 11.178842 3.409979 8.883728 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709254 5.018244 6.821869 6.252944 7.061933 34 H 7.066413 6.556454 8.293547 7.862293 8.651140 35 H 6.254624 4.670144 7.192386 5.859893 7.028218 36 H 7.706293 6.351244 8.763599 7.593664 8.719457 37 H 6.540812 5.517304 7.632638 6.772108 7.738330 38 H 6.935346 5.327425 7.797732 6.402685 7.570093 39 H 8.812974 7.053319 9.703391 8.130300 9.404402 40 H 11.149509 10.261399 12.389632 11.593483 12.598813 41 H 11.224032 9.516270 12.161633 10.597844 11.881635 42 H 9.152944 8.578540 10.278491 9.768735 10.564565 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584311 8.219576 10.304747 9.043022 10.060136 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381626 3.252019 0.000000 34 H 10.014236 2.606449 1.778893 0.000000 35 H 8.269189 3.059450 4.266029 4.749276 0.000000 36 H 9.998188 2.496876 4.716631 4.527126 1.776036 37 H 9.046026 2.473906 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492480 39 H 10.554827 4.319096 4.530185 4.581186 3.546101 40 H 13.957615 4.494126 6.149624 4.650798 6.438542 41 H 13.028020 5.806056 6.602122 6.116137 5.556536 42 H 11.839105 4.914938 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667337 5.397662 5.926731 44 H 11.043159 6.969127 4.766307 5.189946 7.122160 45 H 4.580847 6.844875 5.869337 7.053053 6.735452 46 H 4.596605 5.573738 4.579888 6.083549 3.784452 47 H 2.676157 8.956406 7.686170 9.113826 8.220994 48 H 2.676175 8.048881 6.773223 8.408158 6.060875 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412315 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420217 7.187042 4.508470 5.357819 4.701337 43 H 6.815378 5.592311 6.667702 8.347309 9.354727 44 H 7.266265 8.338895 3.663047 4.661385 7.154443 45 H 8.031100 6.780921 7.434426 9.307918 11.178500 46 H 5.501874 4.871599 4.463138 6.051681 9.516063 47 H 9.757551 8.561734 8.811077 10.753987 13.285795 48 H 7.827126 7.163636 6.518307 8.116600 11.943068 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610414 0.000000 44 H 5.807393 4.167790 9.291559 0.000000 45 H 11.655233 9.150288 2.249896 10.011712 0.000000 46 H 8.507530 8.072121 4.798737 7.528652 4.298429 47 H 13.207482 11.062039 4.700785 11.199802 2.451540 48 H 10.549788 10.209353 6.348171 9.061989 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363574209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000003194 -0.000002111 2 9 0.000000313 -0.000002330 -0.000000764 3 9 -0.000000156 0.000001406 -0.000000203 4 8 -0.000000195 0.000001469 0.000000597 5 7 -0.000000072 -0.000001036 0.000003001 6 7 0.000000069 -0.000000264 -0.000001373 7 7 -0.000000079 0.000000378 0.000003708 8 7 -0.000000041 -0.000001162 0.000005354 9 7 -0.000000279 0.000002445 -0.000000046 10 6 -0.000000007 0.000000103 0.000000072 11 6 0.000000126 -0.000000405 -0.000001657 12 6 0.000000130 -0.000001367 0.000001318 13 6 -0.000000063 0.000000407 0.000000021 14 6 -0.000000009 0.000001094 -0.000002868 15 6 0.000000218 -0.000001013 -0.000001664 16 6 0.000000111 -0.000000787 -0.000000403 17 6 -0.000000269 0.000001986 0.000000325 18 6 0.000000166 -0.000001213 -0.000001526 19 6 0.000000098 -0.000000498 -0.000000462 20 6 -0.000000274 0.000002349 0.000000275 21 6 0.000000035 -0.000001835 0.000003835 22 6 0.000000405 -0.000002782 -0.000001816 23 6 -0.000000154 0.000001087 -0.000000151 24 6 0.000000110 -0.000000430 -0.000001196 25 6 -0.000000292 0.000000231 0.000005138 26 6 0.000000261 -0.000001334 -0.000001256 27 6 -0.000000117 0.000001230 -0.000000767 28 6 0.000000130 -0.000000594 -0.000001023 29 6 -0.000000188 0.000001976 -0.000000436 30 6 -0.000000106 0.000001068 -0.000000616 31 6 -0.000000292 0.000001810 -0.000000235 32 1 0.000000239 -0.000001347 -0.000002129 33 1 0.000000128 -0.000001499 0.000001435 34 1 0.000000270 -0.000002507 0.000000882 35 1 -0.000000162 0.000002070 -0.000002439 36 1 -0.000000071 0.000001579 -0.000002906 37 1 0.000000068 0.000000729 -0.000004104 38 1 -0.000000261 0.000001543 0.000001813 39 1 -0.000000382 0.000002948 0.000000662 40 1 0.000000206 -0.000001468 -0.000000815 41 1 -0.000000462 0.000003565 0.000000543 42 1 0.000000246 -0.000003037 0.000003420 43 1 0.000000564 -0.000003798 -0.000002016 44 1 -0.000000372 0.000001189 0.000006081 45 1 0.000000363 -0.000002636 -0.000001634 46 1 -0.000000205 0.000001928 -0.000000646 47 1 0.000000203 -0.000001317 -0.000001103 48 1 -0.000000396 0.000003261 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 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= 1.14D-11 DEPred=-2.70D-11 R=-4.21D-01 Trust test=-4.21D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-7.35440872D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69860 0.30140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.199169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715034 2.562900 2 9 0 -3.569146 -1.141904 1.732308 3 9 0 -7.010467 -1.112028 -1.437632 4 8 0 -0.873478 0.289542 -1.258816 5 7 0 -2.130169 2.040752 0.730055 6 7 0 1.550134 -1.017924 0.230141 7 7 0 -1.822780 2.742871 -0.383013 8 7 0 -3.484082 3.761735 0.750057 9 7 0 8.660252 0.931220 -1.670432 10 6 0 -1.561193 -0.210090 -0.138942 11 6 0 -0.886809 -1.562549 0.256356 12 6 0 -1.437747 0.801623 1.025191 13 6 0 -3.038174 -0.457743 -0.476160 14 6 0 -0.805404 -2.514182 -0.940395 15 6 0 0.478308 -1.383653 0.866430 16 6 0 -3.968969 -0.907082 0.462162 17 6 0 -3.519360 -0.243072 -1.770075 18 6 0 2.652042 -0.968850 1.055477 19 6 0 -5.304213 -1.134362 0.171252 20 6 0 -4.851053 -0.457109 -2.113411 21 6 0 -3.121550 2.659956 1.389458 22 6 0 2.404127 -1.316491 2.361225 23 6 0 -5.722502 -0.899727 -1.130324 24 6 0 3.948668 -0.565585 0.491674 25 6 0 -2.665008 3.762550 -0.327527 26 6 0 5.114074 -0.524545 1.273162 27 6 0 4.033043 -0.210006 -0.863113 28 6 0 6.325895 -0.140869 0.723263 29 6 0 5.239922 0.175308 -1.424892 30 6 0 6.396343 0.212337 -0.632993 31 6 0 7.644091 0.608536 -1.204830 32 1 0 -1.527238 -2.012062 1.021182 33 1 0 -0.379694 1.026515 1.181840 34 1 0 -1.858873 0.401611 1.947337 35 1 0 -0.152150 -2.101154 -1.710380 36 1 0 -1.796910 -2.678387 -1.369985 37 1 0 -0.404149 -3.480195 -0.623042 38 1 0 -1.071874 1.244854 -1.315705 39 1 0 -2.815575 0.094696 -2.522315 40 1 0 -5.989141 -1.481730 0.935486 41 1 0 -5.210966 -0.286974 -3.121830 42 1 0 -3.534986 2.283529 2.314796 43 1 0 3.087242 -1.361427 3.197299 44 1 0 -2.679246 4.528700 -1.090699 45 1 0 5.081657 -0.795604 2.323126 46 1 0 3.134215 -0.240192 -1.468375 47 1 0 7.219902 -0.113369 1.336967 48 1 0 5.293177 0.448380 -2.473479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076292 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811449 7 N 5.931086 4.755613 6.548630 2.772549 1.351436 8 N 7.156869 5.001772 6.401167 4.786120 2.189808 9 N 9.352730 12.862140 15.805078 9.564162 11.109752 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672944 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979989 4.401000 5.659783 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959641 3.843439 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140694 5.872958 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641259 11.141071 5.200823 6.618314 25 C 7.073217 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717238 12.437766 6.551674 7.704204 27 C 4.977128 8.086898 11.095172 4.947735 6.751984 28 C 6.077594 9.996603 13.545153 7.479631 8.732957 29 C 6.294650 9.450006 12.317849 6.116722 7.902020 30 C 6.767109 10.331485 13.496071 7.297117 8.826234 31 C 8.191692 11.722947 14.757052 8.523711 10.066338 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271515 3.895851 7.443262 2.596874 2.072908 34 H 3.416530 2.313808 6.347286 3.356036 2.059651 35 H 4.384796 4.944504 6.934643 2.537648 5.198430 36 H 4.784305 3.889193 5.444192 3.110256 5.176052 37 H 3.821170 4.586119 7.065070 3.851675 5.940613 38 H 5.208539 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867132 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186272 6.699514 44 H 8.006397 6.396642 7.120228 4.610805 3.131536 45 H 4.433270 8.677866 12.667394 7.033597 7.911588 46 H 4.909593 7.482813 10.182122 4.047980 6.144065 47 H 6.775665 10.845170 14.532691 8.509009 9.614177 48 H 7.118506 9.937726 12.445381 6.287151 8.240409 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613483 10.716040 12.702576 0.000000 10 C 3.235610 2.974555 4.501468 10.398365 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587519 2.428937 3.609078 10.452406 1.547258 13 C 4.676027 3.424878 4.416610 11.840974 1.535096 14 C 3.026137 5.383525 7.029942 10.099624 2.553896 15 C 1.299012 4.887158 6.495313 8.873473 2.558826 16 C 5.525090 4.317708 4.702749 12.939263 2.577695 17 C 5.504637 3.703806 4.731890 12.236497 2.548745 18 C 1.377602 5.989171 7.753949 6.865817 4.444514 19 C 6.855589 5.240279 5.255441 14.236036 3.867906 20 C 6.839733 4.733348 5.278892 13.589667 3.844831 21 C 6.057677 2.198940 1.324455 12.294809 3.606645 22 C 2.315159 6.471167 7.940733 7.774675 4.816504 23 C 7.399734 5.388397 5.502325 14.508883 4.333005 24 C 2.454786 6.709738 8.604547 5.395753 5.557214 25 C 6.397761 1.323696 1.353540 11.750802 4.127450 26 C 3.746062 7.844672 9.621544 4.833155 6.830234 27 C 2.830685 6.575762 8.653567 4.833759 5.640913 28 C 4.880603 8.714397 10.557778 3.511179 7.934377 29 C 4.216333 7.586808 9.679933 3.511461 6.932341 30 C 5.073882 8.603492 10.589327 2.591980 7.984041 31 C 6.468448 9.739220 11.730322 1.163398 9.302876 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968114 2.734437 4.159938 9.479725 2.160925 34 H 4.072490 3.303534 3.919849 11.136460 2.194391 35 H 2.799425 5.293155 7.178369 9.319620 2.833892 36 H 4.064511 5.510429 6.986866 11.066697 2.768307 37 H 3.257288 6.387228 7.988551 10.135136 3.502384 38 H 3.792721 1.917767 4.052259 9.743639 1.934182 39 H 5.279522 3.546136 4.960090 11.537768 2.710504 40 H 7.586389 6.078179 5.814089 15.073747 4.730559 41 H 7.581719 5.306682 5.862225 14.000044 4.714273 42 H 6.411226 3.228129 2.153158 12.900954 4.016817 43 H 3.359273 7.332954 8.684358 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910591 4.961050 45 H 4.111163 8.216766 9.829332 5.633541 7.108590 46 H 2.449313 5.886296 8.046037 5.652444 4.880077 47 H 5.847183 9.637766 11.398954 3.494314 8.904790 48 H 4.844582 7.763477 9.920170 3.495027 7.270903 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582775 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174296 6.689288 8.338089 6.625610 4.732210 27 C 5.223747 5.875256 7.086128 5.359643 4.123701 28 C 7.366293 7.826468 9.445888 7.697779 5.979906 29 C 6.586620 7.140479 8.356297 6.634309 5.509399 30 C 7.548872 8.029309 9.459583 7.706722 6.310197 31 C 8.923280 9.353612 10.760050 9.011951 7.720581 32 H 1.094152 2.815111 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465562 7.199421 5.796727 3.498567 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836549 8.595452 6.947054 4.864009 46 H 4.570772 5.310940 6.255413 4.579344 3.716538 47 H 8.305817 8.711447 10.422770 8.680773 6.876344 48 H 7.048976 7.594130 8.615204 6.951245 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827455 4.543665 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912168 4.342335 7.250508 5.585153 5.076781 26 C 9.127196 9.158422 2.511253 10.494130 10.525074 27 C 8.140913 7.606739 2.482740 9.439740 8.975047 28 C 10.326639 10.156586 3.780624 11.685510 11.535636 29 C 9.462357 8.776059 3.762772 10.744379 10.134188 30 C 10.482945 9.991072 4.273865 11.805228 11.364141 31 C 11.829586 11.210146 5.702428 13.137346 12.573374 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636723 4.297043 5.490398 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102335 4.405328 5.371419 43 H 7.581392 8.341026 2.220567 8.923285 9.593641 44 H 5.798490 4.892561 7.953098 6.368143 5.533622 45 H 9.240640 9.541335 2.745902 10.611861 10.883757 46 H 7.391003 6.660413 2.670817 8.642626 8.014214 47 H 11.251048 11.180442 4.655795 12.619618 12.559109 48 H 9.810331 8.867564 4.630082 11.036500 10.190925 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822923 2.538639 9.811934 0.000000 25 C 2.090977 7.663039 5.632902 7.946355 0.000000 26 C 8.830633 3.025701 11.106254 1.403773 9.025270 27 C 8.031125 3.778099 9.783546 1.403212 7.805892 28 C 9.876369 4.409679 12.213743 2.425948 9.857848 29 C 9.165602 4.960028 11.018947 2.426825 8.749881 30 C 10.033516 5.219238 12.179918 2.803774 9.736806 31 C 11.262224 6.624175 13.451624 4.232355 10.816421 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824955 6.132055 4.663243 3.871271 34 H 2.646829 4.614796 5.108141 6.064814 4.137726 35 H 6.410500 4.871161 5.727889 4.901400 6.527616 36 H 6.153626 5.781470 4.316403 6.398545 6.582248 37 H 7.009700 4.633991 5.933046 5.355797 7.593166 38 H 3.677172 5.671232 5.124639 5.634727 3.139007 39 H 4.687872 7.285993 3.372942 7.434722 4.277022 40 H 5.057937 8.515103 2.162728 9.989812 6.336208 41 H 5.779427 9.439991 2.145514 9.850580 5.539736 42 H 1.081145 6.945168 5.175634 8.212570 3.150593 43 H 7.615045 1.080595 9.826142 2.948869 8.471595 44 H 3.136721 8.480726 6.223407 8.507931 1.081489 45 H 8.950153 2.727992 11.343147 2.165823 9.370888 46 H 7.464092 4.044413 8.887671 2.147325 7.138240 47 H 10.706994 5.068362 13.198928 3.408811 10.747312 48 H 9.519506 5.902180 11.178847 3.409979 8.883779 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709257 5.018274 6.821877 6.252975 7.061953 34 H 7.066418 6.556477 8.293556 7.862317 8.651157 35 H 6.254625 4.670133 7.192385 5.859882 7.028212 36 H 7.706294 6.351235 8.763598 7.593655 8.719452 37 H 6.540813 5.517286 7.632635 6.772089 7.738319 38 H 6.935341 5.327442 7.797731 6.402704 7.570103 39 H 8.812970 7.053323 9.703388 8.130305 9.404403 40 H 11.149511 10.261404 12.389635 11.593490 12.598817 41 H 11.224029 9.516272 12.161630 10.597846 11.881634 42 H 9.152951 8.578571 10.278505 9.768770 10.564591 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584308 8.219609 10.304752 9.043060 10.060159 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381648 3.252018 0.000000 34 H 10.014255 2.606447 1.778893 0.000000 35 H 8.269182 3.059450 4.266032 4.749277 0.000000 36 H 9.998182 2.496876 4.716632 4.527124 1.776036 37 H 9.046013 2.473907 4.854754 4.877652 1.774137 38 H 8.739865 4.034339 2.600868 3.460905 3.492482 39 H 10.554828 4.319098 4.530184 4.581186 3.546101 40 H 13.957620 4.494127 6.149624 4.650798 6.438537 41 H 13.028020 5.806059 6.602122 6.116136 5.556533 42 H 11.839135 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667332 5.397662 5.926733 44 H 11.043188 6.969127 4.766306 5.189946 7.122162 45 H 4.580847 6.844875 5.869327 7.053049 6.735456 46 H 4.596605 5.573738 4.579928 6.083579 3.784434 47 H 2.676157 8.956406 7.686173 9.113831 8.220995 48 H 2.676175 8.048881 6.773261 8.408188 6.060860 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412314 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357814 4.701334 43 H 6.815380 5.592315 6.667694 8.347306 9.354731 44 H 7.266266 8.338895 3.663048 4.661384 7.154446 45 H 8.031104 6.780929 7.434413 9.307911 11.178500 46 H 5.501861 4.871573 4.463167 6.051689 9.516070 47 H 9.757552 8.561735 8.811072 10.753983 13.285797 48 H 7.827113 7.163612 6.518335 8.116608 11.943076 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610415 0.000000 44 H 5.807393 4.167790 9.291550 0.000000 45 H 11.655227 9.150282 2.249894 10.011695 0.000000 46 H 8.507534 8.072161 4.798738 7.528699 4.298429 47 H 13.207478 11.062047 4.700783 11.199799 2.451540 48 H 10.549792 10.209398 6.348171 9.062043 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360556768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3038 814. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003144 -0.000002132 2 9 0.000000315 -0.000002322 -0.000000754 3 9 -0.000000160 0.000001407 -0.000000201 4 8 -0.000000214 0.000001489 0.000000599 5 7 0.000000049 -0.000001042 0.000002931 6 7 0.000000047 -0.000000222 -0.000001338 7 7 -0.000000246 0.000000395 0.000003774 8 7 -0.000000089 -0.000001065 0.000005274 9 7 -0.000000244 0.000002468 -0.000000058 10 6 0.000000001 0.000000052 0.000000104 11 6 0.000000125 -0.000000362 -0.000001666 12 6 0.000000120 -0.000001381 0.000001334 13 6 -0.000000032 0.000000424 0.000000006 14 6 -0.000000019 0.000001099 -0.000002851 15 6 0.000000205 -0.000001085 -0.000001673 16 6 0.000000091 -0.000000797 -0.000000392 17 6 -0.000000264 0.000001981 0.000000328 18 6 0.000000217 -0.000001201 -0.000001507 19 6 0.000000069 -0.000000486 -0.000000505 20 6 -0.000000310 0.000002337 0.000000288 21 6 0.000000078 -0.000001888 0.000003855 22 6 0.000000432 -0.000002815 -0.000001850 23 6 -0.000000116 0.000001096 -0.000000130 24 6 0.000000095 -0.000000444 -0.000001163 25 6 -0.000000188 0.000000203 0.000005112 26 6 0.000000227 -0.000001351 -0.000001299 27 6 -0.000000107 0.000001245 -0.000000760 28 6 0.000000130 -0.000000591 -0.000001101 29 6 -0.000000137 0.000001996 -0.000000406 30 6 -0.000000022 0.000001095 -0.000000620 31 6 -0.000000434 0.000001755 -0.000000177 32 1 0.000000245 -0.000001352 -0.000002140 33 1 0.000000116 -0.000001490 0.000001437 34 1 0.000000270 -0.000002511 0.000000889 35 1 -0.000000159 0.000002070 -0.000002447 36 1 -0.000000082 0.000001571 -0.000002915 37 1 0.000000074 0.000000719 -0.000004108 38 1 -0.000000251 0.000001540 0.000001804 39 1 -0.000000381 0.000002936 0.000000650 40 1 0.000000211 -0.000001461 -0.000000811 41 1 -0.000000450 0.000003564 0.000000542 42 1 0.000000234 -0.000003050 0.000003468 43 1 0.000000547 -0.000003812 -0.000002009 44 1 -0.000000392 0.000001192 0.000006091 45 1 0.000000389 -0.000002656 -0.000001614 46 1 -0.000000219 0.000001947 -0.000000645 47 1 0.000000183 -0.000001340 -0.000001105 48 1 -0.000000411 0.000003287 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001648 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 0.000000026 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= -3.00D-11 DEPred=-4.20D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.50480254D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36379 0.63621 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.533222D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715041 2.562900 2 9 0 -3.569145 -1.141899 1.732310 3 9 0 -7.010469 -1.112025 -1.437627 4 8 0 -0.873478 0.289537 -1.258819 5 7 0 -2.130164 2.040753 0.730050 6 7 0 1.550133 -1.017926 0.230142 7 7 0 -1.822776 2.742868 -0.383021 8 7 0 -3.484073 3.761738 0.750050 9 7 0 8.660247 0.931234 -1.670428 10 6 0 -1.561192 -0.210092 -0.138944 11 6 0 -0.886810 -1.562552 0.256357 12 6 0 -1.437744 0.801622 1.025187 13 6 0 -3.038174 -0.457745 -0.476160 14 6 0 -0.805406 -2.514187 -0.940393 15 6 0 0.478307 -1.383656 0.866431 16 6 0 -3.968969 -0.907080 0.462164 17 6 0 -3.519361 -0.243076 -1.770074 18 6 0 2.652041 -0.968853 1.055478 19 6 0 -5.304214 -1.134358 0.171256 20 6 0 -4.851054 -0.457112 -2.113409 21 6 0 -3.121543 2.659960 1.389453 22 6 0 2.404126 -1.316497 2.361225 23 6 0 -5.722503 -0.899726 -1.130320 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665001 3.762549 -0.327536 26 6 0 5.114074 -0.524557 1.273160 27 6 0 4.033038 -0.209992 -0.863108 28 6 0 6.325895 -0.140877 0.723262 29 6 0 5.239916 0.175326 -1.424887 30 6 0 6.396339 0.212344 -0.632991 31 6 0 7.644086 0.608547 -1.204827 32 1 0 -1.527239 -2.012063 1.021183 33 1 0 -0.379691 1.026513 1.181835 34 1 0 -1.858870 0.401613 1.947335 35 1 0 -0.152151 -2.101161 -1.710378 36 1 0 -1.796912 -2.678391 -1.369983 37 1 0 -0.404152 -3.480200 -0.623038 38 1 0 -1.071873 1.244848 -1.315710 39 1 0 -2.815576 0.094690 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210968 -0.286978 -3.121828 42 1 0 -3.534978 2.283536 2.314792 43 1 0 3.087241 -1.361434 3.197299 44 1 0 -2.679239 4.528697 -1.090709 45 1 0 5.081660 -0.795628 2.323122 46 1 0 3.134208 -0.240169 -1.468367 47 1 0 7.219904 -0.113386 1.336964 48 1 0 5.293168 0.448410 -2.473470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076297 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130552 4.811445 7 N 5.931090 4.755612 6.548630 2.772548 1.351436 8 N 7.156874 5.001772 6.401170 4.786120 2.189808 9 N 9.352730 12.862136 15.805077 9.564158 11.109739 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672948 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843439 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140696 5.872959 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141071 5.200822 6.618308 25 C 7.073222 5.395744 6.623962 4.017295 2.090244 26 C 4.702502 8.717237 12.437767 6.551676 7.704205 27 C 4.977127 8.086893 11.095170 4.947729 6.751968 28 C 6.077594 9.996601 13.545153 7.479631 8.732954 29 C 6.294650 9.450001 12.317847 6.116716 7.902002 30 C 6.767109 10.331481 13.496070 7.297114 8.826223 31 C 8.191692 11.722943 14.757051 8.523707 10.066326 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271520 3.895850 7.443262 2.596874 2.072908 34 H 3.416534 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944506 6.934645 2.537647 5.198430 36 H 4.784303 3.889196 5.444194 3.110255 5.176052 37 H 3.821166 4.586120 7.065071 3.851675 5.940613 38 H 5.208542 4.606881 6.390355 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454049 42 H 5.867136 3.474774 6.139179 4.881630 2.131632 43 H 2.446142 6.819228 11.113437 6.186275 6.699515 44 H 8.006402 6.396642 7.120229 4.610804 3.131536 45 H 4.433270 8.677868 12.667396 7.033602 7.911595 46 H 4.909592 7.482807 10.182119 4.047969 6.144042 47 H 6.775665 10.845170 14.532692 8.509011 9.614178 48 H 7.118505 9.937719 12.445377 6.287142 8.240386 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613483 10.716026 12.702558 0.000000 10 C 3.235609 2.974555 4.501468 10.398360 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587515 2.428937 3.609078 10.452396 1.547258 13 C 4.676027 3.424878 4.416611 11.840971 1.535096 14 C 3.026139 5.383525 7.029942 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317708 4.702751 12.939260 2.577695 17 C 5.504637 3.703806 4.731892 12.236494 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240279 5.255442 14.236033 3.867906 20 C 6.839733 4.733349 5.278895 13.589666 3.844831 21 C 6.057673 2.198939 1.324455 12.294794 3.606645 22 C 2.315159 6.471169 7.940733 7.774675 4.816505 23 C 7.399734 5.388397 5.502328 14.508881 4.333005 24 C 2.454786 6.709732 8.604540 5.395753 5.557212 25 C 6.397757 1.323696 1.353540 11.750785 4.127450 26 C 3.746062 7.844673 9.621544 4.833155 6.830235 27 C 2.830684 6.575745 8.653547 4.833759 5.640907 28 C 4.880603 8.714395 10.557774 3.511179 7.934377 29 C 4.216333 7.586789 9.679911 3.511461 6.932335 30 C 5.073882 8.603481 10.589313 2.591980 7.984037 31 C 6.468448 9.739207 11.730306 1.163398 9.302872 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968108 2.734437 4.159938 9.479713 2.160925 34 H 4.072486 3.303534 3.919849 11.136451 2.194391 35 H 2.799427 5.293154 7.178370 9.319624 2.833892 36 H 4.064512 5.510428 6.986868 11.066700 2.768307 37 H 3.257291 6.387228 7.988551 10.135143 3.502384 38 H 3.792719 1.917767 4.052260 9.743631 1.934182 39 H 5.279522 3.546137 4.960092 11.537766 2.710504 40 H 7.586388 6.078178 5.814090 15.073744 4.730559 41 H 7.581719 5.306683 5.862227 14.000043 4.714273 42 H 6.411222 3.228129 2.153158 12.900938 4.016818 43 H 3.359273 7.332957 8.684359 7.746579 5.836440 44 H 7.099103 2.103221 2.150437 11.910574 4.961050 45 H 4.111163 8.216776 9.829340 5.633541 7.108594 46 H 2.449313 5.886270 8.046010 5.652444 4.880067 47 H 5.847183 9.637769 11.398955 3.494314 8.904791 48 H 4.844582 7.763451 9.920141 3.495027 7.270894 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054380 5.333768 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689288 8.338090 6.625609 4.732210 27 C 5.223747 5.875244 7.086124 5.359649 4.123701 28 C 7.366293 7.826465 9.445888 7.697779 5.979906 29 C 6.586620 7.140466 8.356293 6.634315 5.509399 30 C 7.548871 8.029301 9.459580 7.706725 6.310197 31 C 8.923279 9.353603 10.760047 9.011954 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408192 5.626056 43 H 4.947997 5.465563 7.199421 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836555 8.595455 6.947051 4.864009 46 H 4.570772 5.310922 6.255407 4.579353 3.716538 47 H 8.305817 8.711447 10.422771 8.680772 6.876344 48 H 7.048975 7.594113 8.615197 6.951253 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827452 4.543666 4.997738 22 C 6.662612 7.301203 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809671 1.470285 9.275881 9.177871 25 C 4.912168 4.342336 7.250505 5.585154 5.076782 26 C 9.127196 9.158424 2.511253 10.494130 10.525075 27 C 8.140909 7.606735 2.482740 9.439737 8.975045 28 C 10.326638 10.156586 3.780624 11.685510 11.535636 29 C 9.462352 8.776055 3.762771 10.744376 10.134186 30 C 10.482943 9.991070 4.273865 11.805226 11.364140 31 C 11.829582 11.210144 5.702428 13.137343 12.573372 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528413 4.636722 4.297045 5.490399 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803139 7.102331 4.405331 5.371421 43 H 7.581392 8.341026 2.220567 8.923285 9.593641 44 H 5.798490 4.892562 7.953095 6.368143 5.533624 45 H 9.240642 9.541338 2.745902 10.611863 10.883759 46 H 7.390997 6.660407 2.670816 8.642621 8.014210 47 H 11.251048 11.180444 4.655795 12.619619 12.559110 48 H 9.810325 8.867559 4.630082 11.036496 10.190921 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822916 2.538639 9.811934 0.000000 25 C 2.090977 7.663041 5.632903 7.946348 0.000000 26 C 8.830632 3.025702 11.106254 1.403773 9.025271 27 C 8.031108 3.778099 9.783544 1.403212 7.805873 28 C 9.876365 4.409679 12.213743 2.425948 9.857846 29 C 9.165583 4.960028 11.018944 2.426825 8.749860 30 C 10.033503 5.219238 12.179917 2.803774 9.736793 31 C 11.262209 6.624175 13.451622 4.232355 10.816406 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824956 6.132055 4.663237 3.871271 34 H 2.646829 4.614796 5.108141 6.064808 4.137726 35 H 6.410500 4.871161 5.727891 4.901402 6.527616 36 H 6.153627 5.781470 4.316405 6.398547 6.582248 37 H 7.009700 4.633990 5.933046 5.355800 7.593166 38 H 3.677172 5.671235 5.124639 5.634725 3.139007 39 H 4.687874 7.285994 3.372942 7.434721 4.277023 40 H 5.057938 8.515102 2.162728 9.989811 6.336209 41 H 5.779429 9.439991 2.145514 9.850580 5.539737 42 H 1.081145 6.945167 5.175637 8.212562 3.150593 43 H 7.615045 1.080595 9.826141 2.948869 8.471597 44 H 3.136721 8.480728 6.223408 8.507925 1.081489 45 H 8.950160 2.727993 11.343149 2.165823 9.370898 46 H 7.464068 4.044413 8.887667 2.147325 7.138212 47 H 10.706994 5.068363 13.198928 3.408810 10.747314 48 H 9.519480 5.902180 11.178843 3.409979 8.883750 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709257 5.018258 6.821874 6.252959 7.061944 34 H 7.066417 6.556465 8.293553 7.862305 8.651149 35 H 6.254624 4.670139 7.192385 5.859888 7.028215 36 H 7.706293 6.351240 8.763598 7.593659 8.719454 37 H 6.540812 5.517296 7.632636 6.772099 7.738325 38 H 6.935343 5.327432 7.797731 6.402693 7.570097 39 H 8.812971 7.053320 9.703389 8.130301 9.404402 40 H 11.149511 10.261401 12.389634 11.593486 12.598815 41 H 11.224031 9.516270 12.161631 10.597844 11.881633 42 H 9.152950 8.578555 10.278500 9.768751 10.564578 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584310 8.219589 10.304749 9.043038 10.060146 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381637 3.252018 0.000000 34 H 10.014246 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998184 2.496876 4.716631 4.527125 1.776036 37 H 9.046020 2.473907 4.854753 4.877652 1.774137 38 H 8.739858 4.034339 2.600869 3.460905 3.492481 39 H 10.554826 4.319097 4.530184 4.581186 3.546101 40 H 13.957617 4.494127 6.149624 4.650798 6.438539 41 H 13.028019 5.806058 6.602122 6.116136 5.556534 42 H 11.839120 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667333 5.397663 5.926732 44 H 11.043172 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844875 5.869334 7.053053 6.735452 46 H 4.596605 5.573738 4.579906 6.083562 3.784444 47 H 2.676157 8.956406 7.686174 9.113831 8.220994 48 H 2.676175 8.048881 6.773241 8.408172 6.060868 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187041 4.508470 5.357816 4.701336 43 H 6.815379 5.592314 6.667697 8.347307 9.354730 44 H 7.266266 8.338895 3.663048 4.661385 7.154446 45 H 8.031101 6.780923 7.434420 9.307914 11.178502 46 H 5.501868 4.871588 4.463149 6.051683 9.516065 47 H 9.757550 8.561733 8.811075 10.753985 13.285797 48 H 7.827120 7.163626 6.518318 8.116603 11.943071 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485518 7.610414 0.000000 44 H 5.807394 4.167790 9.291553 0.000000 45 H 11.655230 9.150288 2.249895 10.011705 0.000000 46 H 8.507531 8.072139 4.798738 7.528671 4.298429 47 H 13.207480 11.062046 4.700784 11.199802 2.451540 48 H 10.549788 10.209373 6.348171 9.062012 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361945435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3488 3060. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.62D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000003127 -0.000002120 2 9 0.000000319 -0.000002329 -0.000000751 3 9 -0.000000143 0.000001409 -0.000000201 4 8 -0.000000208 0.000001486 0.000000606 5 7 0.000000043 -0.000001030 0.000002921 6 7 0.000000064 -0.000000237 -0.000001335 7 7 -0.000000224 0.000000400 0.000003743 8 7 -0.000000079 -0.000001110 0.000005235 9 7 -0.000000272 0.000002458 -0.000000045 10 6 0.000000011 0.000000054 0.000000086 11 6 0.000000133 -0.000000375 -0.000001656 12 6 0.000000127 -0.000001379 0.000001317 13 6 -0.000000017 0.000000425 0.000000032 14 6 -0.000000023 0.000001097 -0.000002845 15 6 0.000000189 -0.000001081 -0.000001674 16 6 0.000000077 -0.000000797 -0.000000388 17 6 -0.000000277 0.000001988 0.000000305 18 6 0.000000252 -0.000001168 -0.000001514 19 6 0.000000065 -0.000000486 -0.000000522 20 6 -0.000000323 0.000002333 0.000000292 21 6 0.000000050 -0.000001867 0.000003881 22 6 0.000000426 -0.000002824 -0.000001872 23 6 -0.000000116 0.000001088 -0.000000121 24 6 0.000000107 -0.000000439 -0.000001168 25 6 -0.000000193 0.000000220 0.000005157 26 6 0.000000169 -0.000001351 -0.000001319 27 6 -0.000000130 0.000001221 -0.000000697 28 6 0.000000104 -0.000000619 -0.000000991 29 6 -0.000000241 0.000001981 -0.000000458 30 6 -0.000000072 0.000001071 -0.000000592 31 6 -0.000000243 0.000001815 -0.000000266 32 1 0.000000244 -0.000001354 -0.000002137 33 1 0.000000121 -0.000001494 0.000001434 34 1 0.000000263 -0.000002514 0.000000899 35 1 -0.000000154 0.000002073 -0.000002452 36 1 -0.000000084 0.000001571 -0.000002917 37 1 0.000000073 0.000000721 -0.000004110 38 1 -0.000000261 0.000001547 0.000001810 39 1 -0.000000377 0.000002947 0.000000650 40 1 0.000000218 -0.000001463 -0.000000813 41 1 -0.000000448 0.000003567 0.000000546 42 1 0.000000228 -0.000003054 0.000003471 43 1 0.000000551 -0.000003811 -0.000002012 44 1 -0.000000386 0.000001183 0.000006098 45 1 0.000000387 -0.000002637 -0.000001624 46 1 -0.000000205 0.000001937 -0.000000652 47 1 0.000000208 -0.000001321 -0.000001102 48 1 -0.000000393 0.000003276 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000010 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= -7.28D-12 DEPred=-4.53D-12 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.00378732D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437106D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 -0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 0.00000 0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22470 -0.00000 0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93995 -0.00000 0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 0.00000 0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97539 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92808 0.00000 0.00000 0.00000 0.00000 1.92809 D64 -1.24484 -0.00000 0.00000 0.00000 0.00000 -1.24484 D65 -2.17192 -0.00000 0.00000 0.00000 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-0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11642 0.00000 0.00000 0.00001 0.00001 -3.11641 D90 0.02554 0.00000 0.00000 0.00001 0.00001 0.02555 D91 0.02441 0.00000 0.00000 0.00001 0.00001 0.02443 D92 -3.11681 0.00000 0.00000 0.00001 0.00001 -3.11680 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14075 D102 0.00257 -0.00000 0.00000 0.00000 0.00000 0.00258 D103 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13938 -0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 0.00000 -0.00000 -0.00000 3.13948 D112 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.194104D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715040 2.562902 2 9 0 -3.569145 -1.141896 1.732312 3 9 0 -7.010468 -1.112027 -1.437627 4 8 0 -0.873478 0.289535 -1.258819 5 7 0 -2.130164 2.040754 0.730047 6 7 0 1.550133 -1.017925 0.230144 7 7 0 -1.822775 2.742868 -0.383024 8 7 0 -3.484074 3.761738 0.750043 9 7 0 8.660246 0.931237 -1.670429 10 6 0 -1.561192 -0.210092 -0.138943 11 6 0 -0.886810 -1.562551 0.256359 12 6 0 -1.437744 0.801624 1.025186 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805406 -2.514189 -0.940389 15 6 0 0.478308 -1.383655 0.866433 16 6 0 -3.968968 -0.907079 0.462165 17 6 0 -3.519361 -0.243078 -1.770074 18 6 0 2.652041 -0.968853 1.055479 19 6 0 -5.304213 -1.134358 0.171257 20 6 0 -4.851054 -0.457114 -2.113409 21 6 0 -3.121544 2.659961 1.389449 22 6 0 2.404127 -1.316497 2.361226 23 6 0 -5.722502 -0.899727 -1.130320 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.665001 3.762548 -0.327541 26 6 0 5.114077 -0.524570 1.273157 27 6 0 4.033035 -0.209979 -0.863104 28 6 0 6.325898 -0.140890 0.723259 29 6 0 5.239912 0.175340 -1.424883 30 6 0 6.396339 0.212346 -0.632991 31 6 0 7.644085 0.608550 -1.204827 32 1 0 -1.527239 -2.012062 1.021186 33 1 0 -0.379690 1.026514 1.181834 34 1 0 -1.858870 0.401616 1.947334 35 1 0 -0.152152 -2.101163 -1.710376 36 1 0 -1.796913 -2.678393 -1.369979 37 1 0 -0.404152 -3.480201 -0.623033 38 1 0 -1.071872 1.244846 -1.315711 39 1 0 -2.815575 0.094687 -2.522316 40 1 0 -5.989141 -1.481721 0.935492 41 1 0 -5.210967 -0.286982 -3.121828 42 1 0 -3.534979 2.283538 2.314787 43 1 0 3.087242 -1.361434 3.197300 44 1 0 -2.679239 4.528695 -1.090716 45 1 0 5.081666 -0.795653 2.323116 46 1 0 3.134202 -0.240146 -1.468360 47 1 0 7.219909 -0.113408 1.336958 48 1 0 5.293162 0.448435 -2.473464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811445 7 N 5.931092 4.755612 6.548630 2.772548 1.351436 8 N 7.156876 5.001771 6.401167 4.786119 2.189808 9 N 9.352730 12.862135 15.805075 9.564156 11.109736 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959647 3.843438 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618308 25 C 7.073224 5.395744 6.623961 4.017294 2.090244 26 C 4.702502 8.717240 12.437768 6.551678 7.704212 27 C 4.977127 8.086891 11.095167 4.947724 6.751959 28 C 6.077594 9.996603 13.545154 7.479633 8.732960 29 C 6.294650 9.449999 12.317844 6.116711 7.901994 30 C 6.767109 10.331481 13.496069 7.297112 8.826222 31 C 8.191692 11.722942 14.757049 8.523706 10.066324 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271522 3.895851 7.443262 2.596874 2.072908 34 H 3.416535 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944505 6.934644 2.537647 5.198429 36 H 4.784303 3.889195 5.444193 3.110255 5.176052 37 H 3.821165 4.586120 7.065071 3.851675 5.940613 38 H 5.208543 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867139 3.474772 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006404 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677872 12.667398 7.033607 7.911609 46 H 4.909592 7.482802 10.182115 4.047959 6.144026 47 H 6.775665 10.845173 14.532694 8.509014 9.614188 48 H 7.118505 9.937715 12.445373 6.287134 8.240372 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613483 10.716023 12.702556 0.000000 10 C 3.235608 2.974555 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944540 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452394 1.547258 13 C 4.676026 3.424878 4.416609 11.840969 1.535096 14 C 3.026139 5.383525 7.029941 10.099628 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525088 4.317708 4.702749 12.939259 2.577695 17 C 5.504637 3.703806 4.731890 12.236493 2.548745 18 C 1.377602 5.989169 7.753947 6.865817 4.444513 19 C 6.855588 5.240279 5.255440 14.236032 3.867906 20 C 6.839732 4.733348 5.278892 13.589664 3.844831 21 C 6.057672 2.198939 1.324455 12.294792 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399734 5.388397 5.502325 14.508880 4.333005 24 C 2.454786 6.709732 8.604541 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750782 4.127449 26 C 3.746061 7.844681 9.621554 4.833155 6.830237 27 C 2.830684 6.575735 8.653537 4.833759 5.640903 28 C 4.880603 8.714401 10.557782 3.511179 7.934378 29 C 4.216333 7.586779 9.679901 3.511461 6.932331 30 C 5.073882 8.603479 10.589312 2.591980 7.984036 31 C 6.468447 9.739205 11.730304 1.163398 9.302871 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968108 2.734437 4.159939 9.479711 2.160925 34 H 4.072485 3.303534 3.919849 11.136449 2.194391 35 H 2.799428 5.293154 7.178369 9.319624 2.833892 36 H 4.064513 5.510429 6.986866 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135143 3.502384 38 H 3.792718 1.917766 4.052259 9.743629 1.934182 39 H 5.279522 3.546137 4.960090 11.537764 2.710504 40 H 7.586388 6.078178 5.814088 15.073743 4.730559 41 H 7.581719 5.306682 5.862225 14.000041 4.714273 42 H 6.411221 3.228129 2.153158 12.900937 4.016817 43 H 3.359273 7.332959 8.684362 7.746580 5.836441 44 H 7.099102 2.103221 2.150437 11.910570 4.961049 45 H 4.111163 8.216790 9.829358 5.633541 7.108599 46 H 2.449313 5.886251 8.045992 5.652444 4.880059 47 H 5.847183 9.637779 11.398968 3.494314 8.904794 48 H 4.844582 7.763435 9.920124 3.495027 7.270888 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689293 8.338091 6.625606 4.732210 27 C 5.223746 5.875237 7.086120 5.359652 4.123700 28 C 7.366293 7.826469 9.445889 7.697777 5.979906 29 C 6.586620 7.140459 8.356289 6.634318 5.509398 30 C 7.548871 8.029300 9.459579 7.706725 6.310197 31 C 8.923279 9.353601 10.760046 9.011954 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626056 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836565 8.595459 6.947046 4.864009 46 H 4.570772 5.310909 6.255400 4.579360 3.716538 47 H 8.305817 8.711454 10.422773 8.680768 6.876344 48 H 7.048975 7.594102 8.615192 6.951258 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827453 4.543665 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809671 1.470285 9.275881 9.177871 25 C 4.912167 4.342335 7.250506 5.585153 5.076781 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140906 7.606732 2.482740 9.439735 8.975042 28 C 10.326639 10.156587 3.780623 11.685511 11.535637 29 C 9.462349 8.776052 3.762771 10.744373 10.134182 30 C 10.482942 9.991069 4.273865 11.805225 11.364139 31 C 11.829581 11.210142 5.702428 13.137342 12.573371 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116661 35 H 4.551248 3.846315 4.098241 5.569470 4.994498 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528414 4.636722 4.297044 5.490399 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803137 7.102333 4.405328 5.371419 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892561 7.953096 6.368142 5.533622 45 H 9.240646 9.541342 2.745902 10.611866 10.883762 46 H 7.390992 6.660401 2.670816 8.642617 8.014205 47 H 11.251051 11.180446 4.655795 12.619621 12.559112 48 H 9.810321 8.867553 4.630082 11.036491 10.190916 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822917 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946349 0.000000 26 C 8.830641 3.025702 11.106255 1.403773 9.025280 27 C 8.031099 3.778099 9.783541 1.403212 7.805862 28 C 9.876372 4.409679 12.213743 2.425948 9.857853 29 C 9.165574 4.960028 11.018941 2.426825 8.749850 30 C 10.033502 5.219238 12.179916 2.803774 9.736792 31 C 11.262208 6.624175 13.451621 4.232355 10.816404 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132055 4.663237 3.871271 34 H 2.646829 4.614798 5.108141 6.064809 4.137726 35 H 6.410499 4.871160 5.727889 4.901402 6.527615 36 H 6.153626 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355800 7.593166 38 H 3.677171 5.671236 5.124639 5.634725 3.139006 39 H 4.687873 7.285994 3.372942 7.434721 4.277022 40 H 5.057937 8.515103 2.162728 9.989810 6.336208 41 H 5.779427 9.439991 2.145514 9.850579 5.539736 42 H 1.081145 6.945170 5.175635 8.212563 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471599 44 H 3.136721 8.480730 6.223407 8.507925 1.081489 45 H 8.950176 2.727993 11.343152 2.165823 9.370914 46 H 7.464051 4.044413 8.887662 2.147325 7.138192 47 H 10.707006 5.068363 13.198930 3.408810 10.747327 48 H 9.519465 5.902180 11.178839 3.409979 8.883732 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709263 5.018250 6.821879 6.252952 7.061942 34 H 7.066423 6.556459 8.293557 7.862299 8.651148 35 H 6.254621 4.670143 7.192383 5.859891 7.028215 36 H 7.706290 6.351243 8.763596 7.593663 8.719455 37 H 6.540806 5.517302 7.632632 6.772104 7.738325 38 H 6.935348 5.327424 7.797735 6.402686 7.570095 39 H 8.812973 7.053316 9.703390 8.130297 9.404401 40 H 11.149512 10.261399 12.389635 11.593484 12.598814 41 H 11.224031 9.516267 12.161631 10.597841 11.881632 42 H 9.152958 8.578547 10.278507 9.768744 10.564578 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584319 8.219578 10.304757 9.043026 10.060144 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381636 3.252018 0.000000 34 H 10.014244 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716632 4.527125 1.776036 37 H 9.046020 2.473907 4.854753 4.877652 1.774137 38 H 8.739856 4.034339 2.600868 3.460905 3.492481 39 H 10.554824 4.319098 4.530184 4.581186 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438538 41 H 13.028017 5.806058 6.602122 6.116136 5.556533 42 H 11.839119 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667335 5.397665 5.926732 44 H 11.043169 6.969127 4.766307 5.189946 7.122161 45 H 4.580847 6.844874 5.869347 7.053063 6.735448 46 H 4.596605 5.573739 4.579891 6.083552 3.784452 47 H 2.676157 8.956405 7.686182 9.113837 8.220991 48 H 2.676175 8.048881 6.773229 8.408163 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357815 4.701334 43 H 6.815379 5.592312 6.667698 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661384 7.154445 45 H 8.031096 6.780913 7.434429 9.307918 11.178505 46 H 5.501875 4.871600 4.463135 6.051677 9.516061 47 H 9.757547 8.561726 8.811081 10.753987 13.285799 48 H 7.827125 7.163634 6.518307 8.116597 11.943067 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807392 4.167790 9.291556 0.000000 45 H 11.655233 9.150304 2.249896 10.011722 0.000000 46 H 8.507526 8.072123 4.798737 7.528650 4.298429 47 H 13.207481 11.062058 4.700784 11.199815 2.451540 48 H 10.549784 10.209360 6.348170 9.061992 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362822664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003175 -0.000002135 2 9 0.000000311 -0.000002325 -0.000000766 3 9 -0.000000156 0.000001406 -0.000000201 4 8 -0.000000201 0.000001457 0.000000593 5 7 0.000000013 -0.000001073 0.000002950 6 7 0.000000119 -0.000000231 -0.000001408 7 7 -0.000000156 0.000000384 0.000003768 8 7 -0.000000019 -0.000001080 0.000005265 9 7 -0.000000266 0.000002458 -0.000000051 10 6 -0.000000009 0.000000073 0.000000088 11 6 0.000000100 -0.000000368 -0.000001656 12 6 0.000000115 -0.000001347 0.000001318 13 6 -0.000000059 0.000000409 0.000000010 14 6 -0.000000019 0.000001081 -0.000002868 15 6 0.000000141 -0.000001065 -0.000001605 16 6 0.000000079 -0.000000796 -0.000000405 17 6 -0.000000253 0.000001984 0.000000343 18 6 0.000000227 -0.000001224 -0.000001450 19 6 0.000000121 -0.000000487 -0.000000466 20 6 -0.000000310 0.000002339 0.000000280 21 6 0.000000050 -0.000001867 0.000003845 22 6 0.000000403 -0.000002778 -0.000001859 23 6 -0.000000141 0.000001093 -0.000000146 24 6 0.000000112 -0.000000439 -0.000001169 25 6 -0.000000305 0.000000223 0.000005159 26 6 0.000000201 -0.000001345 -0.000001302 27 6 -0.000000125 0.000001231 -0.000000743 28 6 0.000000108 -0.000000620 -0.000000961 29 6 -0.000000240 0.000001979 -0.000000469 30 6 -0.000000079 0.000001071 -0.000000601 31 6 -0.000000259 0.000001814 -0.000000250 32 1 0.000000259 -0.000001349 -0.000002144 33 1 0.000000125 -0.000001492 0.000001442 34 1 0.000000272 -0.000002510 0.000000883 35 1 -0.000000151 0.000002076 -0.000002453 36 1 -0.000000074 0.000001579 -0.000002908 37 1 0.000000070 0.000000725 -0.000004105 38 1 -0.000000256 0.000001560 0.000001808 39 1 -0.000000377 0.000002945 0.000000656 40 1 0.000000205 -0.000001466 -0.000000815 41 1 -0.000000457 0.000003568 0.000000536 42 1 0.000000237 -0.000003048 0.000003453 43 1 0.000000531 -0.000003805 -0.000002032 44 1 -0.000000376 0.000001178 0.000006095 45 1 0.000000393 -0.000002622 -0.000001629 46 1 -0.000000202 0.000001925 -0.000000655 47 1 0.000000203 -0.000001311 -0.000001104 48 1 -0.000000391 0.000003266 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000015 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 Trust test= 0.00D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.05600574D-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= 5.36437104D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 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D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000443 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-1.052518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715020 2.562892 2 9 0 -3.569146 -1.141929 1.732296 3 9 0 -7.010465 -1.112029 -1.437647 4 8 0 -0.873482 0.289563 -1.258808 5 7 0 -2.130182 2.040748 0.730080 6 7 0 1.550138 -1.017923 0.230131 7 7 0 -1.822791 2.742881 -0.382979 8 7 0 -3.484096 3.761730 0.750102 9 7 0 8.660271 0.931171 -1.670441 10 6 0 -1.561196 -0.210083 -0.138941 11 6 0 -0.886806 -1.562544 0.256345 12 6 0 -1.437757 0.801617 1.025204 13 6 0 -3.038176 -0.457739 -0.476163 14 6 0 -0.805398 -2.514165 -0.940416 15 6 0 0.478310 -1.383647 0.866420 16 6 0 -3.968969 -0.907094 0.462152 17 6 0 -3.519362 -0.243054 -1.770075 18 6 0 2.652043 -0.968842 1.055469 19 6 0 -5.304212 -1.134376 0.171239 20 6 0 -4.851054 -0.457092 -2.113415 21 6 0 -3.121565 2.659943 1.389489 22 6 0 2.404125 -1.316472 2.361219 23 6 0 -5.722501 -0.899726 -1.130335 24 6 0 3.948672 -0.565583 0.491666 25 6 0 -2.665021 3.762558 -0.327482 26 6 0 5.114059 -0.524459 1.273179 27 6 0 4.033070 -0.210098 -0.863144 28 6 0 6.325884 -0.140796 0.723280 29 6 0 5.239952 0.175202 -1.424923 30 6 0 6.396355 0.212314 -0.633001 31 6 0 7.644106 0.608499 -1.204837 32 1 0 -1.527233 -2.012067 1.021166 33 1 0 -0.379706 1.026512 1.181859 34 1 0 -1.858884 0.401594 1.947344 35 1 0 -0.152144 -2.101128 -1.710396 36 1 0 -1.796904 -2.678367 -1.370009 37 1 0 -0.404142 -3.480180 -0.623071 38 1 0 -1.071879 1.244875 -1.315685 39 1 0 -2.815577 0.094727 -2.522310 40 1 0 -5.989140 -1.481756 0.935467 41 1 0 -5.210966 -0.286945 -3.121832 42 1 0 -3.535002 2.283504 2.314821 43 1 0 3.087238 -1.361408 3.197294 44 1 0 -2.679258 4.528717 -1.090644 45 1 0 5.081623 -0.795436 2.323164 46 1 0 3.134256 -0.240348 -1.468424 47 1 0 7.219876 -0.113229 1.337003 48 1 0 5.293225 0.448200 -2.473528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436836 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611292 4.273463 6.297540 0.000000 5 N 5.076273 3.633798 6.201306 2.932852 0.000000 6 N 2.562360 5.336567 8.722056 3.130558 4.811463 7 N 5.931065 4.755617 6.548634 2.772550 1.351436 8 N 7.156849 5.001781 6.401175 4.786122 2.189809 9 N 9.352730 12.862155 15.805089 9.564181 11.109795 10 C 3.861719 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090355 6.369597 2.392941 3.841109 12 C 3.672927 2.969877 6.386137 2.407762 1.449825 13 C 5.017724 2.372201 4.139037 2.420102 2.919232 14 C 3.916050 4.082245 6.380915 2.822570 5.029199 15 C 1.749974 4.146091 7.839914 3.023834 4.306890 16 C 5.229514 1.352136 3.591926 3.738414 3.484637 17 C 6.259454 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260292 9.979990 4.400999 5.659787 19 C 6.536642 2.333969 2.345274 4.868676 4.524177 20 C 7.405256 4.111178 2.355560 4.136294 4.661310 21 C 5.959622 3.843446 6.110974 4.205480 1.342037 22 C 1.712012 6.008825 10.154195 5.140686 5.872945 23 C 7.497742 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641265 11.141075 5.200828 6.618329 25 C 7.073196 5.395750 6.623967 4.017296 2.090244 26 C 4.702501 8.717230 12.437761 6.551659 7.704172 27 C 4.977129 8.086922 11.095188 4.947773 6.752063 28 C 6.077593 9.996600 13.545151 7.479622 8.732940 29 C 6.294651 9.450031 12.317867 6.116760 7.902100 30 C 6.767109 10.331496 13.496079 7.297131 8.826267 31 C 8.191692 11.722960 14.757062 8.523728 10.066378 32 H 2.767194 2.330720 6.076320 3.305022 4.107747 33 H 3.271493 3.895850 7.443261 2.596876 2.072908 34 H 3.416516 2.313807 6.347283 3.356037 2.059650 35 H 4.384801 4.944502 6.934643 2.537650 5.198432 36 H 4.784312 3.889187 5.444191 3.110255 5.176050 37 H 3.821185 4.586113 7.065068 3.851676 5.940613 38 H 5.208523 4.606883 6.390358 0.977352 2.436920 39 H 6.469764 4.494314 4.497759 2.325109 3.851598 40 H 6.938149 2.570367 2.609880 5.841436 5.228936 41 H 8.360945 5.195107 2.599123 4.755733 5.454046 42 H 5.867116 3.474779 6.139177 4.881630 2.131631 43 H 2.446142 6.819226 11.113437 6.186263 6.699499 44 H 8.006375 6.396649 7.120237 4.610806 3.131535 45 H 4.433268 8.677845 12.667380 7.033564 7.911510 46 H 4.909596 7.482851 10.182148 4.048050 6.144195 47 H 6.775663 10.845159 14.532683 8.508990 9.614133 48 H 7.118507 9.937761 12.445407 6.287208 8.240527 6 7 8 9 10 6 N 0.000000 7 N 5.088831 0.000000 8 N 6.961247 2.254297 0.000000 9 N 7.613484 10.716084 12.702627 0.000000 10 C 3.235617 2.974556 4.501470 10.398382 0.000000 11 C 2.497198 4.452132 5.944543 10.053746 1.562114 12 C 3.587532 2.428937 3.609078 10.452438 1.547258 13 C 4.676032 3.424881 4.416615 11.840990 1.535097 14 C 3.026131 5.383526 7.029945 10.099613 2.553896 15 C 1.299012 4.887157 6.495313 8.873474 2.558826 16 C 5.525094 4.317713 4.702758 12.939277 2.577695 17 C 5.504641 3.703808 4.731895 12.236511 2.548745 18 C 1.377602 5.989170 7.753951 6.865817 4.444515 19 C 6.855592 5.240283 5.255450 14.236048 3.867906 20 C 6.839736 4.733351 5.278898 13.589680 3.844831 21 C 6.057691 2.198940 1.324455 12.294857 3.606647 22 C 2.315159 6.471150 7.940716 7.774674 4.816499 23 C 7.399737 5.388401 5.502333 14.508895 4.333005 24 C 2.454787 6.709749 8.604561 5.395753 5.557220 25 C 6.397772 1.323696 1.353540 11.750852 4.127451 26 C 3.746063 7.844633 9.621501 4.833155 6.830222 27 C 2.830686 6.575846 8.653656 4.833758 5.640947 28 C 4.880605 8.714374 10.557752 3.511179 7.934372 29 C 4.216335 7.586895 9.680027 3.511460 6.932374 30 C 5.073884 8.603525 10.589364 2.591979 7.984054 31 C 6.468449 9.739260 11.730368 1.163398 9.302892 32 H 3.329305 4.966740 6.102419 10.940413 2.143396 33 H 2.968131 2.734435 4.159936 9.479762 2.160925 34 H 4.072503 3.303533 3.919849 11.136492 2.194391 35 H 2.799418 5.293158 7.178374 9.319609 2.833893 36 H 4.064506 5.510429 6.986869 11.066686 2.768305 37 H 3.257280 6.387230 7.988553 10.135117 3.502384 38 H 3.792726 1.917768 4.052262 9.743665 1.934183 39 H 5.279525 3.546136 4.960091 11.537782 2.710504 40 H 7.586392 6.078184 5.814100 15.073760 4.730559 41 H 7.581722 5.306684 5.862229 14.000057 4.714274 42 H 6.411240 3.228129 2.153158 12.901001 4.016819 43 H 3.359273 7.332934 8.684337 7.746577 5.836433 44 H 7.099116 2.103220 2.150437 11.910643 4.961051 45 H 4.111165 8.216680 9.829233 5.633541 7.108561 46 H 2.449314 5.886439 8.046183 5.652443 4.880134 47 H 5.847185 9.637714 11.398893 3.494314 8.904775 48 H 4.844583 7.763610 9.920314 3.495027 7.270950 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526965 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815502 4.490972 17 C 3.574602 3.638406 1.397082 3.634815 4.922748 18 C 3.676212 4.456670 5.914872 4.280827 2.221017 19 C 4.438924 4.407584 2.451915 4.835175 5.829492 20 C 4.749004 4.804776 2.442769 4.687729 6.175763 21 C 4.909944 2.534026 3.634220 6.128987 5.439056 22 C 3.914240 4.585989 6.197321 4.757762 2.438790 23 C 5.074066 5.089199 2.798016 5.178840 6.532325 24 C 4.942789 5.582788 7.054387 5.333762 3.585119 25 C 5.644431 3.478951 4.239370 6.575039 6.147305 26 C 6.174298 6.689265 8.338080 6.625625 4.732211 27 C 5.223748 5.875319 7.086155 5.359615 4.123703 28 C 7.366295 7.826457 9.445884 7.697789 5.979907 29 C 6.586622 7.140541 8.356324 6.634283 5.509401 30 C 7.548873 8.029336 9.459595 7.706714 6.310198 31 C 8.923281 9.353642 10.760064 9.011941 7.720582 32 H 1.094152 2.815110 2.634554 2.149640 2.107383 33 H 2.795879 1.092974 3.466916 4.149899 2.577705 34 H 2.768077 1.089821 2.828882 4.236819 3.133363 35 H 2.167458 4.190733 3.543055 1.090968 2.748133 36 H 2.172180 4.239849 2.696461 1.092975 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718963 38 H 3.222907 2.410416 2.733133 3.787113 3.751506 39 H 3.766647 3.870780 2.131076 3.653700 4.951644 40 H 5.147965 5.092831 3.427755 5.608563 6.468563 41 H 5.633613 5.711391 3.427792 5.397047 7.033973 42 H 5.103170 2.873593 3.943456 6.408192 5.626059 43 H 4.947996 5.465550 7.199417 5.796733 3.498567 44 H 6.490818 4.461996 5.036979 7.289452 6.982577 45 H 6.362573 6.836490 8.595429 6.947086 4.864009 46 H 4.570774 5.311043 6.255458 4.579292 3.716541 47 H 8.305819 8.711416 10.422758 8.680792 6.876345 48 H 7.048977 7.594218 8.615244 6.951205 6.139570 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647830 6.826178 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160893 2.425637 0.000000 21 C 3.781772 4.309116 6.827459 4.543670 4.997737 22 C 6.662610 7.301199 1.373788 8.015462 8.567292 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925058 7.809676 1.470285 9.275887 9.177876 25 C 4.912174 4.342338 7.250508 5.585160 5.076785 26 C 9.127189 9.158414 2.511253 10.494124 10.525067 27 C 8.140936 7.606763 2.482741 9.439760 8.975067 28 C 10.326636 10.156582 3.780624 11.685508 11.535633 29 C 9.462381 8.776084 3.762772 10.744400 10.134210 30 C 10.482957 9.991083 4.273866 11.805238 11.364151 31 C 11.829599 11.210159 5.702428 13.137357 12.573385 32 H 2.737798 3.858628 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631654 5.471888 5.749162 34 H 2.893254 4.122131 4.798125 4.169417 5.116658 35 H 4.551246 3.846318 4.098237 5.569468 4.994500 36 H 3.348446 3.009596 5.347761 4.130444 3.848967 37 H 4.528408 4.636723 4.297044 5.490393 5.579894 38 H 4.023035 2.900099 4.938675 5.077837 4.220809 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803136 7.102341 4.405331 5.371418 43 H 7.581389 8.341022 2.220567 8.923284 9.593638 44 H 5.798497 4.892565 7.953095 6.368151 5.533629 45 H 9.240620 9.541314 2.745902 10.611844 10.883739 46 H 7.391041 6.660453 2.670818 8.642658 8.014248 47 H 11.251037 11.180430 4.655795 12.619609 12.559099 48 H 9.810366 8.867602 4.630083 11.036531 10.190958 21 22 23 24 25 21 C 0.000000 22 C 6.876728 0.000000 23 C 5.077955 8.854754 0.000000 24 C 7.822938 2.538639 9.811938 0.000000 25 C 2.090977 7.663021 5.632908 7.946367 0.000000 26 C 8.830597 3.025699 11.106247 1.403773 9.025226 27 C 8.031208 3.778100 9.783565 1.403212 7.805981 28 C 9.876349 4.409677 12.213740 2.425948 9.857821 29 C 9.165688 4.960028 11.018967 2.426825 8.749977 30 C 10.033551 5.219237 12.179928 2.803774 9.736842 31 C 11.262266 6.624174 13.451635 4.232355 10.816466 32 H 4.950276 4.211314 4.844227 5.688429 6.038187 33 H 3.198281 3.824941 6.132055 4.663260 3.871269 34 H 2.646829 4.614790 5.108138 6.064828 4.137725 35 H 6.410503 4.871164 5.727889 4.901395 6.527619 36 H 6.153626 5.781475 4.316401 6.398542 6.582249 37 H 7.009701 4.634003 5.933043 5.355792 7.593168 38 H 3.677173 5.671219 5.124642 5.634733 3.139009 39 H 4.687871 7.285988 3.372942 7.434725 4.277022 40 H 5.057943 8.515103 2.162728 9.989817 6.336216 41 H 5.779426 9.439989 2.145514 9.850584 5.539739 42 H 1.081145 6.945157 5.175635 8.212587 3.150593 43 H 7.615028 1.080595 9.826140 2.948869 8.471573 44 H 3.136721 8.480706 6.223415 8.507941 1.081489 45 H 8.950066 2.727989 11.343131 2.165824 9.370791 46 H 7.464225 4.044416 8.887701 2.147325 7.138390 47 H 10.706944 5.068360 13.198919 3.408811 10.747251 48 H 9.519633 5.902181 11.178877 3.409979 8.883927 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810524 6.141228 8.078480 7.520791 8.394485 33 H 5.709229 5.018349 6.821865 6.253047 7.061985 34 H 7.066400 6.556534 8.293549 7.862374 8.651184 35 H 6.254638 4.670101 7.192394 5.859853 7.028202 36 H 7.706307 6.351209 8.763607 7.593630 8.719444 37 H 6.540840 5.517238 7.632653 6.772044 7.738305 38 H 6.935314 5.327499 7.797715 6.402760 7.570122 39 H 8.812960 7.053348 9.703383 8.130331 9.404414 40 H 11.149506 10.261423 12.389633 11.593509 12.598827 41 H 11.224023 9.516291 12.161627 10.597867 11.881643 42 H 9.152919 8.578650 10.278488 9.768851 10.564627 43 H 2.917311 4.325190 4.254346 5.325433 5.300755 44 H 9.584260 8.219700 10.304720 9.043159 10.060195 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381683 3.252015 0.000000 34 H 10.014284 2.606445 1.778893 0.000000 35 H 8.269171 3.059450 4.266036 4.749278 0.000000 36 H 9.998172 2.496877 4.716631 4.527122 1.776036 37 H 9.045996 2.473905 4.854755 4.877651 1.774137 38 H 8.739889 4.034339 2.600868 3.460905 3.492484 39 H 10.554841 4.319101 4.530184 4.581183 3.546105 40 H 13.957631 4.494128 6.149624 4.650797 6.438535 41 H 13.028031 5.806063 6.602122 6.116134 5.556536 42 H 11.839177 4.914937 3.580437 2.546762 6.846247 43 H 6.635084 5.143174 4.667316 5.397655 5.926737 44 H 11.043233 6.969129 4.766304 5.189945 7.122166 45 H 4.580846 6.844879 5.869257 7.052996 6.735485 46 H 4.596604 5.573735 4.580050 6.083668 3.784373 47 H 2.676157 8.956408 7.686138 9.113805 8.221013 48 H 2.676175 8.048878 6.773363 8.408267 6.060816 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822005 0.000000 39 H 3.171048 4.711909 2.412316 0.000000 40 H 4.931728 6.133102 6.056539 4.951063 0.000000 41 H 4.521461 6.288571 4.768720 2.498598 4.300559 42 H 6.420212 7.187041 4.508470 5.357812 4.701339 43 H 6.815385 5.592327 6.667679 8.347301 9.354731 44 H 7.266268 8.338898 3.663049 4.661386 7.154455 45 H 8.031132 6.780986 7.434358 9.307888 11.178485 46 H 5.501814 4.871488 4.463271 6.051733 9.516099 47 H 9.757569 8.561770 8.811038 10.753970 13.285789 48 H 7.827075 7.163543 6.518423 8.116649 11.943104 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485515 7.610401 0.000000 44 H 5.807398 4.167790 9.291526 0.000000 45 H 11.655211 9.150201 2.249888 10.011592 0.000000 46 H 8.507566 8.072284 4.798740 7.528854 4.298430 47 H 13.207469 11.062001 4.700779 11.199731 2.451540 48 H 10.549823 10.209516 6.348171 9.062200 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741167 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3352806363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3557. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3557. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3137 646. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002807 -0.000001995 2 9 0.000000325 -0.000002354 -0.000000681 3 9 -0.000000186 0.000001416 -0.000000223 4 8 -0.000000239 0.000001601 0.000000706 5 7 0.000000142 -0.000000866 0.000002998 6 7 -0.000000115 -0.000000143 -0.000001238 7 7 -0.000000578 0.000000270 0.000003654 8 7 -0.000000232 -0.000001399 0.000004984 9 7 -0.000000419 0.000002428 0.000000053 10 6 -0.000000018 -0.000000101 0.000000077 11 6 0.000000180 -0.000000378 -0.000001814 12 6 0.000000121 -0.000001478 0.000001300 13 6 0.000000087 0.000000466 0.000000099 14 6 -0.000000062 0.000001164 -0.000002740 15 6 0.000000318 -0.000001268 -0.000001874 16 6 0.000000214 -0.000000730 -0.000000449 17 6 -0.000000247 0.000001994 0.000000327 18 6 0.000000327 -0.000000952 -0.000001408 19 6 -0.000000173 -0.000000487 -0.000000715 20 6 -0.000000304 0.000002337 0.000000272 21 6 0.000000153 -0.000001879 0.000003963 22 6 0.000000432 -0.000003122 -0.000002004 23 6 -0.000000020 0.000001042 0.000000053 24 6 0.000000022 -0.000000448 -0.000001167 25 6 0.000000139 0.000000588 0.000005222 26 6 0.000000097 -0.000001361 -0.000001390 27 6 -0.000000097 0.000001188 -0.000000586 28 6 0.000000104 -0.000000550 -0.000001261 29 6 -0.000000166 0.000002000 -0.000000394 30 6 -0.000000124 0.000001033 -0.000000419 31 6 -0.000000012 0.000001859 -0.000000436 32 1 0.000000208 -0.000001392 -0.000002075 33 1 0.000000147 -0.000001509 0.000001402 34 1 0.000000249 -0.000002521 0.000000939 35 1 -0.000000163 0.000002065 -0.000002447 36 1 -0.000000112 0.000001538 -0.000002954 37 1 0.000000106 0.000000698 -0.000004131 38 1 -0.000000294 0.000001497 0.000001793 39 1 -0.000000404 0.000002947 0.000000608 40 1 0.000000261 -0.000001450 -0.000000797 41 1 -0.000000410 0.000003561 0.000000572 42 1 0.000000241 -0.000003056 0.000003506 43 1 0.000000570 -0.000003857 -0.000001985 44 1 -0.000000422 0.000001212 0.000006087 45 1 0.000000361 -0.000002694 -0.000001565 46 1 -0.000000255 0.000001954 -0.000000663 47 1 0.000000198 -0.000001341 -0.000001108 48 1 -0.000000383 0.000003289 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000068 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= 5.59D-11 DEPred=-1.05D-11 R=-5.31D+00 Trust test=-5.31D+00 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.37634060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25566 0.74434 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 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-0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14084 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.309153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715039 2.562898 2 9 0 -3.569145 -1.141902 1.732309 3 9 0 -7.010469 -1.112025 -1.437629 4 8 0 -0.873479 0.289541 -1.258818 5 7 0 -2.130166 2.040752 0.730054 6 7 0 1.550134 -1.017925 0.230140 7 7 0 -1.822779 2.742870 -0.383016 8 7 0 -3.484078 3.761736 0.750057 9 7 0 8.660251 0.931226 -1.670429 10 6 0 -1.561192 -0.210091 -0.138944 11 6 0 -0.886809 -1.562550 0.256355 12 6 0 -1.437745 0.801622 1.025189 13 6 0 -3.038174 -0.457743 -0.476160 14 6 0 -0.805405 -2.514184 -0.940396 15 6 0 0.478308 -1.383655 0.866429 16 6 0 -3.968968 -0.907081 0.462163 17 6 0 -3.519362 -0.243072 -1.770074 18 6 0 2.652042 -0.968852 1.055476 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851055 -0.457109 -2.113409 21 6 0 -3.121546 2.659957 1.389458 22 6 0 2.404126 -1.316495 2.361223 23 6 0 -5.722503 -0.899725 -1.130321 24 6 0 3.948668 -0.565585 0.491674 25 6 0 -2.665005 3.762550 -0.327529 26 6 0 5.114072 -0.524542 1.273163 27 6 0 4.033044 -0.210008 -0.863113 28 6 0 6.325893 -0.140865 0.723266 29 6 0 5.239922 0.175307 -1.424892 30 6 0 6.396342 0.212340 -0.632992 31 6 0 7.644089 0.608541 -1.204827 32 1 0 -1.527238 -2.012064 1.021180 33 1 0 -0.379692 1.026513 1.181838 34 1 0 -1.858871 0.401611 1.947336 35 1 0 -0.152151 -2.101156 -1.710382 36 1 0 -1.796911 -2.678388 -1.369987 37 1 0 -0.404150 -3.480197 -0.623044 38 1 0 -1.071875 1.244852 -1.315707 39 1 0 -2.815576 0.094695 -2.522315 40 1 0 -5.989141 -1.481726 0.935489 41 1 0 -5.210968 -0.286973 -3.121828 42 1 0 -3.534981 2.283530 2.314796 43 1 0 3.087241 -1.361433 3.197297 44 1 0 -2.679244 4.528699 -1.090701 45 1 0 5.081654 -0.795600 2.323128 46 1 0 3.134216 -0.240196 -1.468376 47 1 0 7.219899 -0.113362 1.336971 48 1 0 5.293177 0.448378 -2.473478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076294 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336562 8.722054 3.130553 4.811447 7 N 5.931088 4.755612 6.548629 2.772548 1.351436 8 N 7.156871 5.001772 6.401167 4.786120 2.189808 9 N 9.352730 12.862138 15.805079 9.564162 11.109747 10 C 3.861728 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841109 12 C 3.672945 2.969876 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916041 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229517 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260288 9.979989 4.401001 5.659781 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959642 3.843439 6.110972 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140695 5.872958 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641258 11.141071 5.200823 6.618311 25 C 7.073219 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717236 12.437766 6.551674 7.704200 27 C 4.977128 8.086897 11.095173 4.947736 6.751982 28 C 6.077594 9.996600 13.545153 7.479630 8.732952 29 C 6.294650 9.450005 12.317851 6.116723 7.902017 30 C 6.767109 10.331483 13.496072 7.297117 8.826229 31 C 8.191692 11.722945 14.757053 8.523711 10.066333 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271517 3.895851 7.443262 2.596874 2.072908 34 H 3.416531 2.313807 6.347286 3.356036 2.059651 35 H 4.384795 4.944505 6.934645 2.537647 5.198430 36 H 4.784304 3.889195 5.444194 3.110255 5.176052 37 H 3.821168 4.586120 7.065071 3.851675 5.940613 38 H 5.208540 4.606881 6.390354 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851601 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454048 42 H 5.867133 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819227 11.113437 6.186274 6.699515 44 H 8.006400 6.396642 7.120227 4.610804 3.131536 45 H 4.433270 8.677864 12.667393 7.033597 7.911582 46 H 4.909593 7.482813 10.182124 4.047981 6.144065 47 H 6.775665 10.845167 14.532691 8.509008 9.614171 48 H 7.118506 9.937726 12.445383 6.287152 8.240407 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613483 10.716035 12.702569 0.000000 10 C 3.235610 2.974555 4.501468 10.398363 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587516 2.428937 3.609078 10.452401 1.547258 13 C 4.676027 3.424878 4.416610 11.840974 1.535096 14 C 3.026138 5.383525 7.029942 10.099626 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525089 4.317708 4.702749 12.939262 2.577695 17 C 5.504638 3.703806 4.731891 12.236498 2.548745 18 C 1.377602 5.989170 7.753947 6.865817 4.444513 19 C 6.855589 5.240278 5.255441 14.236036 3.867906 20 C 6.839733 4.733348 5.278893 13.589668 3.844831 21 C 6.057675 2.198939 1.324455 12.294803 3.606645 22 C 2.315159 6.471168 7.940733 7.774675 4.816505 23 C 7.399734 5.388396 5.502326 14.508884 4.333005 24 C 2.454786 6.709736 8.604544 5.395753 5.557213 25 C 6.397760 1.323696 1.353540 11.750796 4.127450 26 C 3.746062 7.844668 9.621538 4.833155 6.830233 27 C 2.830685 6.575761 8.653564 4.833759 5.640913 28 C 4.880603 8.714393 10.557772 3.511179 7.934376 29 C 4.216334 7.586806 9.679929 3.511461 6.932341 30 C 5.073882 8.603489 10.589321 2.591980 7.984039 31 C 6.468448 9.739216 11.730316 1.163398 9.302875 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968111 2.734437 4.159938 9.479719 2.160925 34 H 4.072487 3.303534 3.919849 11.136456 2.194391 35 H 2.799427 5.293154 7.178370 9.319623 2.833892 36 H 4.064512 5.510428 6.986867 11.066699 2.768307 37 H 3.257289 6.387228 7.988551 10.135139 3.502384 38 H 3.792721 1.917767 4.052259 9.743637 1.934182 39 H 5.279523 3.546136 4.960091 11.537769 2.710504 40 H 7.586388 6.078178 5.814088 15.073747 4.730559 41 H 7.581720 5.306681 5.862225 14.000046 4.714273 42 H 6.411223 3.228129 2.153158 12.900947 4.016818 43 H 3.359273 7.332956 8.684358 7.746579 5.836440 44 H 7.099105 2.103221 2.150437 11.910586 4.961050 45 H 4.111163 8.216762 9.829325 5.633541 7.108589 46 H 2.449313 5.886297 8.046037 5.652444 4.880077 47 H 5.847183 9.637761 11.398946 3.494314 8.904788 48 H 4.844582 7.763476 9.920167 3.495027 7.270902 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914871 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582772 7.054381 5.333767 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174296 6.689284 8.338088 6.625612 4.732210 27 C 5.223747 5.875254 7.086129 5.359644 4.123701 28 C 7.366293 7.826463 9.445887 7.697781 5.979906 29 C 6.586621 7.140476 8.356297 6.634310 5.509399 30 C 7.548872 8.029305 9.459582 7.706724 6.310197 31 C 8.923280 9.353608 10.760049 9.011953 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107382 33 H 2.795879 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167458 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947996 5.465562 7.199421 5.796727 3.498567 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836544 8.595451 6.947057 4.864009 46 H 4.570772 5.310940 6.255415 4.579344 3.716538 47 H 8.305817 8.711442 10.422769 8.680775 6.876344 48 H 7.048976 7.594128 8.615205 6.951246 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781767 4.309116 6.827453 4.543665 4.997737 22 C 6.662611 7.301203 1.373788 8.015462 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809672 1.470285 9.275882 9.177872 25 C 4.912167 4.342335 7.250507 5.585153 5.076780 26 C 9.127195 9.158422 2.511253 10.494129 10.525073 27 C 8.140913 7.606740 2.482740 9.439741 8.975049 28 C 10.326637 10.156586 3.780623 11.685509 11.535636 29 C 9.462357 8.776060 3.762772 10.744379 10.134190 30 C 10.482945 9.991073 4.273865 11.805228 11.364142 31 C 11.829585 11.210147 5.702428 13.137345 12.573375 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846316 4.098241 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636723 4.297044 5.490399 5.579894 38 H 4.023032 2.900097 4.938679 5.077833 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803138 7.102332 4.405329 5.371420 43 H 7.581391 8.341026 2.220567 8.923284 9.593641 44 H 5.798489 4.892561 7.953097 6.368142 5.533622 45 H 9.240638 9.541335 2.745902 10.611860 10.883756 46 H 7.391004 6.660414 2.670817 8.642627 8.014216 47 H 11.251046 11.180442 4.655795 12.619617 12.559109 48 H 9.810332 8.867566 4.630082 11.036501 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822919 2.538639 9.811934 0.000000 25 C 2.090977 7.663040 5.632901 7.946352 0.000000 26 C 8.830627 3.025701 11.106253 1.403773 9.025265 27 C 8.031123 3.778099 9.783547 1.403212 7.805890 28 C 9.876362 4.409679 12.213742 2.425948 9.857843 29 C 9.165598 4.960028 11.018948 2.426825 8.749879 30 C 10.033510 5.219238 12.179919 2.803774 9.736802 31 C 11.262217 6.624175 13.451625 4.232355 10.816416 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824955 6.132055 4.663239 3.871271 34 H 2.646829 4.614795 5.108141 6.064810 4.137726 35 H 6.410500 4.871161 5.727890 4.901402 6.527615 36 H 6.153627 5.781470 4.316405 6.398546 6.582248 37 H 7.009700 4.633991 5.933046 5.355799 7.593166 38 H 3.677172 5.671234 5.124639 5.634727 3.139007 39 H 4.687873 7.285994 3.372942 7.434723 4.277022 40 H 5.057937 8.515102 2.162728 9.989811 6.336208 41 H 5.779427 9.439991 2.145514 9.850581 5.539736 42 H 1.081145 6.945166 5.175636 8.212565 3.150593 43 H 7.615045 1.080595 9.826141 2.948869 8.471596 44 H 3.136721 8.480727 6.223406 8.507929 1.081489 45 H 8.950146 2.727992 11.343146 2.165823 9.370883 46 H 7.464092 4.044413 8.887672 2.147325 7.138240 47 H 10.706986 5.068362 13.198927 3.408810 10.747306 48 H 9.519503 5.902180 11.178849 3.409979 8.883777 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709252 5.018271 6.821872 6.252971 7.061949 34 H 7.066413 6.556474 8.293551 7.862314 8.651153 35 H 6.254627 4.670135 7.192387 5.859883 7.028214 36 H 7.706295 6.351236 8.763600 7.593656 8.719454 37 H 6.540816 5.517287 7.632639 6.772091 7.738322 38 H 6.935340 5.327443 7.797730 6.402704 7.570102 39 H 8.812970 7.053325 9.703389 8.130307 9.404405 40 H 11.149510 10.261404 12.389633 11.593490 12.598817 41 H 11.224029 9.516274 12.161631 10.597848 11.881635 42 H 9.152944 8.578568 10.278497 9.768766 10.564585 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584304 8.219608 10.304747 9.043058 10.060155 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381643 3.252018 0.000000 34 H 10.014250 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266031 4.749277 0.000000 36 H 9.998184 2.496876 4.716631 4.527125 1.776036 37 H 9.046016 2.473907 4.854754 4.877652 1.774137 38 H 8.739864 4.034339 2.600868 3.460905 3.492481 39 H 10.554829 4.319098 4.530184 4.581186 3.546101 40 H 13.957619 4.494127 6.149624 4.650798 6.438538 41 H 13.028021 5.806059 6.602122 6.116136 5.556534 42 H 11.839128 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667333 5.397662 5.926733 44 H 11.043183 6.969127 4.766307 5.189946 7.122161 45 H 4.580846 6.844875 5.869322 7.053043 6.735458 46 H 4.596604 5.573738 4.579927 6.083578 3.784434 47 H 2.676157 8.956406 7.686167 9.113825 8.220998 48 H 2.676175 8.048881 6.773258 8.408185 6.060861 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412314 0.000000 40 H 4.931734 6.133109 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357816 4.701335 43 H 6.815380 5.592314 6.667696 8.347307 9.354729 44 H 7.266266 8.338895 3.663048 4.661384 7.154445 45 H 8.031106 6.780932 7.434412 9.307911 11.178498 46 H 5.501861 4.871573 4.463168 6.051691 9.516071 47 H 9.757554 8.561738 8.811070 10.753983 13.285795 48 H 7.827114 7.163613 6.518335 8.116610 11.943076 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610414 0.000000 44 H 5.807392 4.167790 9.291552 0.000000 45 H 11.655227 9.150274 2.249894 10.011690 0.000000 46 H 8.507537 8.072160 4.798738 7.528700 4.298429 47 H 13.207478 11.062038 4.700783 11.199793 2.451540 48 H 10.549795 10.209394 6.348171 9.062042 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361175251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3532. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3532. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003177 -0.000002102 2 9 0.000000315 -0.000002328 -0.000000755 3 9 -0.000000160 0.000001405 -0.000000201 4 8 -0.000000206 0.000001479 0.000000598 5 7 -0.000000036 -0.000001002 0.000002944 6 7 0.000000073 -0.000000260 -0.000001371 7 7 -0.000000146 0.000000372 0.000003764 8 7 -0.000000103 -0.000001118 0.000005364 9 7 -0.000000287 0.000002440 -0.000000040 10 6 -0.000000002 0.000000106 0.000000093 11 6 0.000000119 -0.000000400 -0.000001680 12 6 0.000000115 -0.000001362 0.000001334 13 6 -0.000000063 0.000000410 -0.000000008 14 6 -0.000000011 0.000001098 -0.000002870 15 6 0.000000232 -0.000001023 -0.000001663 16 6 0.000000112 -0.000000787 -0.000000405 17 6 -0.000000262 0.000001985 0.000000339 18 6 0.000000141 -0.000001213 -0.000001515 19 6 0.000000090 -0.000000498 -0.000000465 20 6 -0.000000275 0.000002347 0.000000281 21 6 0.000000070 -0.000001890 0.000003855 22 6 0.000000418 -0.000002793 -0.000001826 23 6 -0.000000149 0.000001092 -0.000000160 24 6 0.000000100 -0.000000434 -0.000001177 25 6 -0.000000200 0.000000192 0.000005087 26 6 0.000000258 -0.000001331 -0.000001255 27 6 -0.000000113 0.000001233 -0.000000796 28 6 0.000000123 -0.000000587 -0.000001024 29 6 -0.000000189 0.000001969 -0.000000438 30 6 -0.000000095 0.000001072 -0.000000611 31 6 -0.000000274 0.000001815 -0.000000245 32 1 0.000000240 -0.000001353 -0.000002127 33 1 0.000000119 -0.000001498 0.000001435 34 1 0.000000275 -0.000002505 0.000000876 35 1 -0.000000164 0.000002068 -0.000002437 36 1 -0.000000073 0.000001577 -0.000002907 37 1 0.000000070 0.000000726 -0.000004104 38 1 -0.000000253 0.000001537 0.000001807 39 1 -0.000000386 0.000002942 0.000000663 40 1 0.000000205 -0.000001468 -0.000000811 41 1 -0.000000458 0.000003566 0.000000542 42 1 0.000000240 -0.000003037 0.000003433 43 1 0.000000549 -0.000003806 -0.000002014 44 1 -0.000000385 0.000001205 0.000006075 45 1 0.000000377 -0.000002635 -0.000001626 46 1 -0.000000208 0.000001929 -0.000000642 47 1 0.000000199 -0.000001321 -0.000001101 48 1 -0.000000399 0.000003265 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 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= -1.41D-11 DEPred=-4.31D-11 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.64234253D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73436 0.26564 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 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2.11086 A73 2.07391 -0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 -0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 0.00000 0.00000 2.09628 A84 3.14152 0.00000 0.00000 -0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 -0.00000 0.00000 0.00707 D2 3.12089 0.00000 0.00000 -0.00000 0.00000 3.12090 D3 -0.00374 -0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14008 -0.00000 0.00000 0.00000 0.00000 3.14008 D5 -2.80442 0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 -0.00000 0.00000 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0.00313 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D88 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 D89 -3.11643 -0.00000 -0.00002 0.00000 -0.00002 -3.11645 D90 0.02553 -0.00000 -0.00002 0.00000 -0.00002 0.02551 D91 0.02440 -0.00000 -0.00002 -0.00000 -0.00002 0.02438 D92 -3.11682 -0.00000 -0.00002 -0.00000 -0.00002 -3.11684 D93 -3.14144 0.00000 -0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D102 0.00257 -0.00000 -0.00000 -0.00000 -0.00000 0.00257 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13939 -0.00000 -0.00000 0.00000 -0.00000 -3.13939 D105 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D111 3.13948 -0.00000 0.00000 -0.00000 0.00000 3.13948 D112 -0.00126 0.00000 0.00000 -0.00000 0.00000 -0.00126 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.971360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715029 2.562898 2 9 0 -3.569146 -1.141910 1.732305 3 9 0 -7.010466 -1.112028 -1.437637 4 8 0 -0.873479 0.289550 -1.258813 5 7 0 -2.130174 2.040751 0.730063 6 7 0 1.550135 -1.017923 0.230138 7 7 0 -1.822786 2.742874 -0.383004 8 7 0 -3.484090 3.761731 0.750069 9 7 0 8.660259 0.931204 -1.670435 10 6 0 -1.561193 -0.210087 -0.138941 11 6 0 -0.886808 -1.562547 0.256353 12 6 0 -1.437750 0.801622 1.025195 13 6 0 -3.038174 -0.457741 -0.476161 14 6 0 -0.805402 -2.514177 -0.940401 15 6 0 0.478309 -1.383650 0.866427 16 6 0 -3.968969 -0.907084 0.462159 17 6 0 -3.519360 -0.243066 -1.770075 18 6 0 2.652043 -0.968847 1.055475 19 6 0 -5.304212 -1.134365 0.171249 20 6 0 -4.851052 -0.457104 -2.113412 21 6 0 -3.121557 2.659951 1.389468 22 6 0 2.404127 -1.316486 2.361223 23 6 0 -5.722501 -0.899727 -1.130327 24 6 0 3.948670 -0.565584 0.491672 25 6 0 -2.665015 3.762552 -0.327514 26 6 0 5.114070 -0.524521 1.273167 27 6 0 4.033052 -0.210033 -0.863122 28 6 0 6.325893 -0.140849 0.723268 29 6 0 5.239931 0.175277 -1.424901 30 6 0 6.396347 0.212329 -0.632996 31 6 0 7.644096 0.608524 -1.204832 32 1 0 -1.527236 -2.012063 1.021177 33 1 0 -0.379697 1.026516 1.181845 34 1 0 -1.858876 0.401607 1.947340 35 1 0 -0.152149 -2.101145 -1.710385 36 1 0 -1.796908 -2.678382 -1.369991 37 1 0 -0.404145 -3.480190 -0.623051 38 1 0 -1.071877 1.244861 -1.315699 39 1 0 -2.815575 0.094705 -2.522314 40 1 0 -5.989140 -1.481736 0.935480 41 1 0 -5.210965 -0.286966 -3.121831 42 1 0 -3.534992 2.283520 2.314803 43 1 0 3.087241 -1.361424 3.197297 44 1 0 -2.679255 4.528704 -1.090684 45 1 0 5.081647 -0.795557 2.323137 46 1 0 3.134227 -0.240236 -1.468389 47 1 0 7.219895 -0.113330 1.336977 48 1 0 5.293191 0.448328 -2.473493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611299 4.273462 6.297539 0.000000 5 N 5.076287 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336564 8.722054 3.130554 4.811454 7 N 5.931081 4.755612 6.548629 2.772549 1.351436 8 N 7.156864 5.001771 6.401165 4.786120 2.189808 9 N 9.352730 12.862145 15.805082 9.564168 11.109767 10 C 3.861725 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672939 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916044 4.082248 6.380915 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229517 1.352136 3.591926 3.738413 3.484634 17 C 6.259457 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659785 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405257 4.111178 2.355560 4.136293 4.661310 21 C 5.959636 3.843438 6.110970 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140692 5.872956 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641261 11.141072 5.200824 6.618320 25 C 7.073212 5.395743 6.623959 4.017295 2.090244 26 C 4.702502 8.717236 12.437764 6.551670 7.704197 27 C 4.977128 8.086905 11.095176 4.947747 6.752008 28 C 6.077593 9.996602 13.545152 7.479629 8.732954 29 C 6.294650 9.450014 12.317854 6.116734 7.902045 30 C 6.767109 10.331489 13.496073 7.297122 8.826246 31 C 8.191692 11.722951 14.757055 8.523717 10.066352 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271510 3.895851 7.443262 2.596874 2.072908 34 H 3.416526 2.313808 6.347286 3.356036 2.059651 35 H 4.384798 4.944503 6.934642 2.537648 5.198430 36 H 4.784306 3.889192 5.444192 3.110257 5.176051 37 H 3.821174 4.586118 7.065070 3.851676 5.940613 38 H 5.208535 4.606881 6.390354 0.977352 2.436919 39 H 6.469768 4.494314 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454047 42 H 5.867127 3.474772 6.139175 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186270 6.699512 44 H 8.006392 6.396642 7.120226 4.610805 3.131536 45 H 4.433269 8.677861 12.667390 7.033588 7.911567 46 H 4.909594 7.482825 10.182130 4.048000 6.144104 47 H 6.775664 10.845168 14.532689 8.509004 9.614166 48 H 7.118506 9.937737 12.445388 6.287168 8.240445 6 7 8 9 10 6 N 0.000000 7 N 5.088825 0.000000 8 N 6.961239 2.254297 0.000000 9 N 7.613483 10.716056 12.702596 0.000000 10 C 3.235612 2.974555 4.501468 10.398370 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587522 2.428937 3.609078 10.452416 1.547258 13 C 4.676028 3.424878 4.416609 11.840979 1.535096 14 C 3.026135 5.383525 7.029941 10.099621 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525091 4.317708 4.702748 12.939268 2.577695 17 C 5.504638 3.703805 4.731889 12.236501 2.548745 18 C 1.377602 5.989173 7.753952 6.865817 4.444514 19 C 6.855590 5.240278 5.255439 14.236040 3.867906 20 C 6.839733 4.733347 5.278891 13.589671 3.844831 21 C 6.057681 2.198940 1.324455 12.294826 3.606645 22 C 2.315159 6.471165 7.940731 7.774674 4.816503 23 C 7.399735 5.388396 5.502324 14.508887 4.333005 24 C 2.454787 6.709744 8.604554 5.395753 5.557216 25 C 6.397766 1.323696 1.353540 11.750821 4.127450 26 C 3.746062 7.844663 9.621535 4.833155 6.830231 27 C 2.830685 6.575790 8.653595 4.833759 5.640923 28 C 4.880603 8.714394 10.557775 3.511179 7.934376 29 C 4.216334 7.586836 9.679964 3.511461 6.932351 30 C 5.073883 8.603505 10.589342 2.591979 7.984045 31 C 6.468448 9.739236 11.730340 1.163398 9.302881 32 H 3.329305 4.966739 6.102415 10.940413 2.143396 33 H 2.968119 2.734437 4.159938 9.479736 2.160925 34 H 4.072493 3.303534 3.919849 11.136470 2.194391 35 H 2.799424 5.293156 7.178369 9.319618 2.833892 36 H 4.064510 5.510429 6.986866 11.066694 2.768307 37 H 3.257285 6.387229 7.988550 10.135129 3.502384 38 H 3.792723 1.917767 4.052260 9.743649 1.934182 39 H 5.279523 3.546136 4.960089 11.537772 2.710504 40 H 7.586390 6.078178 5.814087 15.073751 4.730559 41 H 7.581720 5.306681 5.862223 14.000048 4.714273 42 H 6.411230 3.228129 2.153158 12.900970 4.016817 43 H 3.359274 7.332952 8.684356 7.746579 5.836438 44 H 7.099111 2.103221 2.150437 11.910613 4.961050 45 H 4.111164 8.216745 9.829306 5.633541 7.108582 46 H 2.449314 5.886340 8.046081 5.652444 4.880094 47 H 5.847183 9.637755 11.398941 3.494314 8.904786 48 H 4.844582 7.763519 9.920215 3.495027 7.270917 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.585997 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582779 7.054383 5.333765 3.585119 25 C 5.644430 3.478952 4.239365 6.575037 6.147307 26 C 6.174297 6.689282 8.338086 6.625614 4.732210 27 C 5.223747 5.875275 7.086136 5.359635 4.123701 28 C 7.366293 7.826465 9.445887 7.697782 5.979906 29 C 6.586621 7.140498 8.356305 6.634301 5.509399 30 C 7.548872 8.029318 9.459586 7.706720 6.310197 31 C 8.923280 9.353622 10.760054 9.011948 7.720581 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751509 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608565 6.468562 41 H 5.633611 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408190 5.626057 43 H 4.947996 5.465560 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836532 8.595445 6.947063 4.864008 46 H 4.570773 5.310970 6.255426 4.579329 3.716539 47 H 8.305818 8.711439 10.422767 8.680778 6.876344 48 H 7.048976 7.594156 8.615216 6.951234 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309114 6.827458 4.543664 4.997735 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925055 7.809673 1.470285 9.275884 9.177873 25 C 4.912166 4.342334 7.250510 5.585152 5.076779 26 C 9.127194 9.158420 2.511253 10.494129 10.525071 27 C 8.140920 7.606746 2.482740 9.439746 8.975053 28 C 10.326638 10.156584 3.780623 11.685510 11.535635 29 C 9.462364 8.776066 3.762772 10.744385 10.134195 30 C 10.482949 9.991075 4.273865 11.805231 11.364144 31 C 11.829590 11.210150 5.702428 13.137349 12.573377 32 H 2.737798 3.858626 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631651 5.471888 5.749162 34 H 2.893255 4.122133 4.798120 4.169419 5.116660 35 H 4.551246 3.846314 4.098240 5.569467 4.994496 36 H 3.348449 3.009596 5.347762 4.130446 3.848967 37 H 4.528412 4.636723 4.297043 5.490397 5.579893 38 H 4.023032 2.900096 4.938678 5.077834 4.220805 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102338 4.405327 5.371418 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798489 4.892560 7.953100 6.368141 5.533621 45 H 9.240635 9.541329 2.745902 10.611857 10.883751 46 H 7.391014 6.660424 2.670817 8.642635 8.014224 47 H 11.251045 11.180439 4.655795 12.619616 12.559106 48 H 9.810342 8.867575 4.630082 11.036509 10.190935 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822929 2.538639 9.811935 0.000000 25 C 2.090977 7.663037 5.632900 7.946361 0.000000 26 C 8.830625 3.025701 11.106252 1.403773 9.025261 27 C 8.031151 3.778099 9.783552 1.403212 7.805921 28 C 9.876366 4.409678 12.213742 2.425948 9.857845 29 C 9.165629 4.960028 11.018953 2.426825 8.749913 30 C 10.033529 5.219238 12.179921 2.803774 9.736821 31 C 11.262239 6.624175 13.451627 4.232355 10.816439 32 H 4.950274 4.211313 4.844225 5.688429 6.038185 33 H 3.198282 3.824953 6.132055 4.663248 3.871271 34 H 2.646829 4.614795 5.108141 6.064818 4.137726 35 H 6.410500 4.871163 5.727887 4.901400 6.527616 36 H 6.153625 5.781471 4.316402 6.398544 6.582248 37 H 7.009699 4.633993 5.933045 5.355794 7.593167 38 H 3.677172 5.671230 5.124639 5.634731 3.139007 39 H 4.687872 7.285992 3.372942 7.434722 4.277021 40 H 5.057936 8.515103 2.162728 9.989814 6.336207 41 H 5.779425 9.439990 2.145514 9.850581 5.539734 42 H 1.081145 6.945166 5.175633 8.212576 3.150593 43 H 7.615043 1.080595 9.826141 2.948869 8.471592 44 H 3.136721 8.480724 6.223405 8.507938 1.081489 45 H 8.950130 2.727991 11.343143 2.165823 9.370864 46 H 7.464132 4.044414 8.887680 2.147325 7.138286 47 H 10.706982 5.068361 13.198925 3.408810 10.747299 48 H 9.519544 5.902181 11.178856 3.409979 8.883826 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709250 5.018296 6.821874 6.252996 7.061963 34 H 7.066413 6.556493 8.293554 7.862334 8.651165 35 H 6.254629 4.670125 7.192388 5.859874 7.028210 36 H 7.706297 6.351228 8.763601 7.593648 8.719450 37 H 6.540819 5.517271 7.632639 6.772075 7.738313 38 H 6.935335 5.327460 7.797729 6.402722 7.570110 39 H 8.812967 7.053330 9.703387 8.130313 9.404407 40 H 11.149510 10.261410 12.389635 11.593496 12.598820 41 H 11.224027 9.516277 12.161629 10.597852 11.881636 42 H 9.152943 8.578595 10.278501 9.768795 10.564603 43 H 2.917313 4.325189 4.254349 5.325433 5.300757 44 H 9.584299 8.219639 10.304748 9.043094 10.060175 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381659 3.252017 0.000000 34 H 10.014263 2.606446 1.778893 0.000000 35 H 8.269179 3.059450 4.266033 4.749277 0.000000 36 H 9.998179 2.496876 4.716632 4.527124 1.776036 37 H 9.046007 2.473907 4.854754 4.877652 1.774137 38 H 8.739874 4.034339 2.600868 3.460905 3.492482 39 H 10.554832 4.319099 4.530184 4.581186 3.546100 40 H 13.957624 4.494127 6.149624 4.650799 6.438535 41 H 13.028023 5.806060 6.602121 6.116136 5.556532 42 H 11.839149 4.914935 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667330 5.397661 5.926735 44 H 11.043207 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844876 5.869308 7.053033 6.735465 46 H 4.596604 5.573737 4.579964 6.083604 3.784417 47 H 2.676157 8.956406 7.686164 9.113823 8.221001 48 H 2.676175 8.048880 6.773291 8.408211 6.060848 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171047 4.711907 2.412314 0.000000 40 H 4.931731 6.133107 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420211 7.187039 4.508469 5.357814 4.701333 43 H 6.815381 5.592317 6.667692 8.347305 9.354731 44 H 7.266266 8.338896 3.663048 4.661383 7.154444 45 H 8.031112 6.780944 7.434399 9.307904 11.178496 46 H 5.501848 4.871548 4.463198 6.051701 9.516078 47 H 9.757557 8.561743 8.811064 10.753979 13.285795 48 H 7.827103 7.163591 6.518362 8.116620 11.943084 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807390 4.167790 9.291548 0.000000 45 H 11.655222 9.150260 2.249892 10.011670 0.000000 46 H 8.507543 8.072198 4.798739 7.528747 4.298429 47 H 13.207475 11.062035 4.700782 11.199785 2.451540 48 H 10.549801 10.209433 6.348171 9.062093 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3358855492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2851 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003170 -0.000002110 2 9 0.000000309 -0.000002323 -0.000000763 3 9 -0.000000174 0.000001404 -0.000000204 4 8 -0.000000210 0.000001486 0.000000599 5 7 0.000000022 -0.000001025 0.000002918 6 7 0.000000117 -0.000000223 -0.000001359 7 7 -0.000000215 0.000000365 0.000003822 8 7 -0.000000090 -0.000001047 0.000005294 9 7 -0.000000326 0.000002441 -0.000000022 10 6 -0.000000021 0.000000076 0.000000096 11 6 0.000000094 -0.000000369 -0.000001676 12 6 0.000000105 -0.000001339 0.000001325 13 6 -0.000000066 0.000000409 -0.000000005 14 6 -0.000000018 0.000001093 -0.000002860 15 6 0.000000186 -0.000001067 -0.000001651 16 6 0.000000123 -0.000000783 -0.000000413 17 6 -0.000000241 0.000001978 0.000000365 18 6 0.000000207 -0.000001219 -0.000001487 19 6 0.000000089 -0.000000491 -0.000000469 20 6 -0.000000293 0.000002343 0.000000274 21 6 0.000000110 -0.000001932 0.000003840 22 6 0.000000427 -0.000002784 -0.000001877 23 6 -0.000000128 0.000001095 -0.000000144 24 6 0.000000100 -0.000000446 -0.000001160 25 6 -0.000000214 0.000000202 0.000005087 26 6 0.000000173 -0.000001361 -0.000001301 27 6 -0.000000144 0.000001229 -0.000000713 28 6 0.000000103 -0.000000653 -0.000000892 29 6 -0.000000323 0.000001988 -0.000000510 30 6 -0.000000171 0.000001047 -0.000000552 31 6 -0.000000016 0.000001888 -0.000000364 32 1 0.000000249 -0.000001353 -0.000002134 33 1 0.000000120 -0.000001498 0.000001439 34 1 0.000000275 -0.000002511 0.000000884 35 1 -0.000000155 0.000002072 -0.000002447 36 1 -0.000000075 0.000001575 -0.000002908 37 1 0.000000074 0.000000719 -0.000004103 38 1 -0.000000250 0.000001534 0.000001805 39 1 -0.000000386 0.000002937 0.000000653 40 1 0.000000204 -0.000001463 -0.000000812 41 1 -0.000000457 0.000003563 0.000000538 42 1 0.000000230 -0.000003043 0.000003463 43 1 0.000000533 -0.000003806 -0.000002027 44 1 -0.000000388 0.000001194 0.000006090 45 1 0.000000397 -0.000002649 -0.000001638 46 1 -0.000000202 0.000001951 -0.000000643 47 1 0.000000228 -0.000001332 -0.000001107 48 1 -0.000000384 0.000003301 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001648 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 0.000000027 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= -4.09D-11 DEPred=-3.97D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.59460155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34480 0.65520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.163394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715033 2.562899 2 9 0 -3.569146 -1.141906 1.732307 3 9 0 -7.010467 -1.112027 -1.437634 4 8 0 -0.873479 0.289545 -1.258815 5 7 0 -2.130170 2.040752 0.730058 6 7 0 1.550135 -1.017924 0.230140 7 7 0 -1.822782 2.742872 -0.383010 8 7 0 -3.484084 3.761734 0.750062 9 7 0 8.660255 0.931214 -1.670433 10 6 0 -1.561193 -0.210089 -0.138942 11 6 0 -0.886809 -1.562548 0.256355 12 6 0 -1.437748 0.801622 1.025192 13 6 0 -3.038174 -0.457743 -0.476161 14 6 0 -0.805404 -2.514180 -0.940397 15 6 0 0.478309 -1.383652 0.866429 16 6 0 -3.968969 -0.907083 0.462161 17 6 0 -3.519361 -0.243070 -1.770075 18 6 0 2.652042 -0.968849 1.055476 19 6 0 -5.304213 -1.134363 0.171251 20 6 0 -4.851053 -0.457107 -2.113411 21 6 0 -3.121552 2.659954 1.389462 22 6 0 2.404127 -1.316489 2.361224 23 6 0 -5.722502 -0.899727 -1.130325 24 6 0 3.948669 -0.565585 0.491673 25 6 0 -2.665009 3.762551 -0.327522 26 6 0 5.114072 -0.524535 1.273164 27 6 0 4.033047 -0.210017 -0.863117 28 6 0 6.325894 -0.140860 0.723266 29 6 0 5.239925 0.175295 -1.424896 30 6 0 6.396344 0.212335 -0.632994 31 6 0 7.644092 0.608532 -1.204831 32 1 0 -1.527237 -2.012063 1.021180 33 1 0 -0.379695 1.026515 1.181842 34 1 0 -1.858874 0.401609 1.947338 35 1 0 -0.152150 -2.101151 -1.710382 36 1 0 -1.796910 -2.678385 -1.369988 37 1 0 -0.404148 -3.480194 -0.623046 38 1 0 -1.071875 1.244856 -1.315703 39 1 0 -2.815575 0.094700 -2.522314 40 1 0 -5.989141 -1.481732 0.935484 41 1 0 -5.210966 -0.286970 -3.121830 42 1 0 -3.534987 2.283526 2.314799 43 1 0 3.087241 -1.361426 3.197298 44 1 0 -2.679248 4.528702 -1.090693 45 1 0 5.081652 -0.795584 2.323131 46 1 0 3.134220 -0.240211 -1.468381 47 1 0 7.219899 -0.113352 1.336972 48 1 0 5.293183 0.448358 -2.473484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076291 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722054 3.130553 4.811451 7 N 5.931084 4.755613 6.548630 2.772549 1.351436 8 N 7.156868 5.001772 6.401167 4.786120 2.189808 9 N 9.352730 12.862142 15.805080 9.564165 11.109757 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672942 2.969877 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659784 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959639 3.843439 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140693 5.872956 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641260 11.141072 5.200823 6.618316 25 C 7.073215 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717237 12.437765 6.551672 7.704200 27 C 4.977128 8.086901 11.095174 4.947740 6.751993 28 C 6.077594 9.996602 13.545153 7.479629 8.732954 29 C 6.294650 9.450009 12.317852 6.116727 7.902029 30 C 6.767109 10.331486 13.496072 7.297119 8.826238 31 C 8.191692 11.722948 14.757053 8.523713 10.066343 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271513 3.895851 7.443262 2.596874 2.072908 34 H 3.416529 2.313808 6.347286 3.356036 2.059651 35 H 4.384797 4.944504 6.934643 2.537648 5.198430 36 H 4.784305 3.889193 5.444192 3.110256 5.176052 37 H 3.821171 4.586119 7.065070 3.851675 5.940613 38 H 5.208537 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360946 5.195106 2.599123 4.755732 5.454047 42 H 5.867131 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186272 6.699513 44 H 8.006395 6.396643 7.120228 4.610805 3.131536 45 H 4.433270 8.677864 12.667393 7.033593 7.911578 46 H 4.909593 7.482818 10.182125 4.047988 6.144081 47 H 6.775665 10.845169 14.532690 8.509007 9.614171 48 H 7.118506 9.937730 12.445384 6.287158 8.240423 6 7 8 9 10 6 N 0.000000 7 N 5.088821 0.000000 8 N 6.961235 2.254297 0.000000 9 N 7.613483 10.716045 12.702582 0.000000 10 C 3.235611 2.974555 4.501468 10.398367 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587520 2.428937 3.609078 10.452409 1.547258 13 C 4.676028 3.424878 4.416610 11.840976 1.535096 14 C 3.026136 5.383525 7.029942 10.099623 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525090 4.317708 4.702750 12.939265 2.577695 17 C 5.504638 3.703806 4.731890 12.236499 2.548745 18 C 1.377602 5.989171 7.753950 6.865817 4.444514 19 C 6.855589 5.240279 5.255441 14.236038 3.867906 20 C 6.839733 4.733348 5.278892 13.589669 3.844831 21 C 6.057679 2.198940 1.324455 12.294815 3.606645 22 C 2.315159 6.471166 7.940731 7.774675 4.816504 23 C 7.399735 5.388397 5.502326 14.508885 4.333005 24 C 2.454787 6.709739 8.604549 5.395753 5.557214 25 C 6.397762 1.323696 1.353540 11.750808 4.127450 26 C 3.746062 7.844667 9.621539 4.833155 6.830233 27 C 2.830685 6.575773 8.653577 4.833759 5.640917 28 C 4.880603 8.714394 10.557775 3.511179 7.934376 29 C 4.216334 7.586818 9.679944 3.511461 6.932345 30 C 5.073883 8.603496 10.589331 2.591980 7.984042 31 C 6.468448 9.739225 11.730328 1.163398 9.302878 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968115 2.734437 4.159938 9.479729 2.160925 34 H 4.072491 3.303534 3.919849 11.136464 2.194391 35 H 2.799425 5.293155 7.178370 9.319620 2.833892 36 H 4.064511 5.510429 6.986866 11.066696 2.768307 37 H 3.257287 6.387229 7.988551 10.135134 3.502384 38 H 3.792721 1.917767 4.052260 9.743642 1.934182 39 H 5.279522 3.546136 4.960090 11.537770 2.710504 40 H 7.586389 6.078178 5.814089 15.073749 4.730559 41 H 7.581720 5.306682 5.862225 14.000046 4.714273 42 H 6.411227 3.228129 2.153158 12.900959 4.016818 43 H 3.359274 7.332953 8.684356 7.746579 5.836439 44 H 7.099108 2.103221 2.150437 11.910598 4.961050 45 H 4.111164 8.216756 9.829320 5.633541 7.108587 46 H 2.449313 5.886313 8.046055 5.652444 4.880084 47 H 5.847183 9.637760 11.398947 3.494314 8.904788 48 H 4.844582 7.763493 9.920187 3.495027 7.270908 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582776 7.054382 5.333766 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174296 6.689284 8.338088 6.625612 4.732210 27 C 5.223747 5.875264 7.086132 5.359640 4.123701 28 C 7.366293 7.826466 9.445888 7.697780 5.979906 29 C 6.586621 7.140486 8.356301 6.634306 5.509399 30 C 7.548872 8.029312 9.459584 7.706721 6.310197 31 C 8.923280 9.353615 10.760052 9.011950 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465561 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836541 8.595449 6.947058 4.864009 46 H 4.570772 5.310953 6.255419 4.579338 3.716539 47 H 8.305817 8.711443 10.422768 8.680776 6.876344 48 H 7.048976 7.594140 8.615209 6.951241 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827456 4.543665 4.997736 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809672 1.470285 9.275883 9.177872 25 C 4.912168 4.342335 7.250508 5.585153 5.076780 26 C 9.127195 9.158421 2.511253 10.494130 10.525073 27 C 8.140916 7.606742 2.482740 9.439743 8.975050 28 C 10.326638 10.156585 3.780623 11.685510 11.535635 29 C 9.462360 8.776062 3.762772 10.744382 10.134191 30 C 10.482947 9.991073 4.273865 11.805229 11.364142 31 C 11.829587 11.210148 5.702428 13.137347 12.573375 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636723 4.297043 5.490398 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102336 4.405329 5.371419 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798490 4.892561 7.953098 6.368143 5.533622 45 H 9.240638 9.541333 2.745902 10.611859 10.883754 46 H 7.391008 6.660418 2.670817 8.642630 8.014218 47 H 11.251047 11.180441 4.655795 12.619617 12.559108 48 H 9.810335 8.867569 4.630082 11.036504 10.190929 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822925 2.538639 9.811935 0.000000 25 C 2.090977 7.663038 5.632902 7.946356 0.000000 26 C 8.830628 3.025701 11.106253 1.403773 9.025265 27 C 8.031135 3.778099 9.783548 1.403212 7.805903 28 C 9.876366 4.409679 12.213742 2.425948 9.857845 29 C 9.165612 4.960028 11.018949 2.426825 8.749893 30 C 10.033520 5.219238 12.179920 2.803774 9.736811 31 C 11.262228 6.624175 13.451625 4.232355 10.816427 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824954 6.132055 4.663245 3.871271 34 H 2.646829 4.614796 5.108141 6.064815 4.137726 35 H 6.410500 4.871162 5.727888 4.901400 6.527616 36 H 6.153626 5.781471 4.316403 6.398545 6.582248 37 H 7.009700 4.633992 5.933045 5.355796 7.593167 38 H 3.677172 5.671231 5.124639 5.634728 3.139007 39 H 4.687873 7.285992 3.372942 7.434722 4.277022 40 H 5.057937 8.515103 2.162728 9.989813 6.336208 41 H 5.779426 9.439990 2.145514 9.850580 5.539736 42 H 1.081145 6.945167 5.175634 8.212571 3.150593 43 H 7.615043 1.080595 9.826141 2.948869 8.471593 44 H 3.136721 8.480724 6.223407 8.507933 1.081489 45 H 8.950142 2.727992 11.343145 2.165823 9.370876 46 H 7.464108 4.044414 8.887675 2.147325 7.138258 47 H 10.706987 5.068362 13.198926 3.408810 10.747305 48 H 9.519521 5.902180 11.178851 3.409979 8.883797 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520792 8.394485 33 H 5.709253 5.018283 6.821875 6.252983 7.061957 34 H 7.066415 6.556483 8.293555 7.862324 8.651160 35 H 6.254627 4.670130 7.192387 5.859879 7.028212 36 H 7.706295 6.351232 8.763600 7.593652 8.719451 37 H 6.540816 5.517280 7.632638 6.772084 7.738317 38 H 6.935338 5.327449 7.797729 6.402711 7.570105 39 H 8.812968 7.053326 9.703388 8.130308 9.404405 40 H 11.149510 10.261407 12.389635 11.593492 12.598818 41 H 11.224028 9.516274 12.161629 10.597849 11.881635 42 H 9.152946 8.578580 10.278502 9.768779 10.564595 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584303 8.219620 10.304748 9.043072 10.060164 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381652 3.252017 0.000000 34 H 10.014258 2.606447 1.778893 0.000000 35 H 8.269181 3.059450 4.266032 4.749277 0.000000 36 H 9.998181 2.496876 4.716632 4.527124 1.776036 37 H 9.046011 2.473907 4.854754 4.877652 1.774137 38 H 8.739868 4.034339 2.600868 3.460905 3.492482 39 H 10.554830 4.319099 4.530184 4.581186 3.546100 40 H 13.957622 4.494127 6.149624 4.650798 6.438536 41 H 13.028021 5.806060 6.602122 6.116136 5.556533 42 H 11.839139 4.914936 3.580438 2.546761 6.846245 43 H 6.635086 5.143173 4.667330 5.397662 5.926734 44 H 11.043194 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844875 5.869319 7.053042 6.735460 46 H 4.596604 5.573738 4.579943 6.083589 3.784427 47 H 2.676157 8.956406 7.686168 9.113827 8.220998 48 H 2.676175 8.048880 6.773273 8.408197 6.060856 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357815 4.701334 43 H 6.815381 5.592316 6.667693 8.347306 9.354731 44 H 7.266266 8.338896 3.663048 4.661384 7.154446 45 H 8.031107 6.780936 7.434407 9.307908 11.178498 46 H 5.501856 4.871563 4.463179 6.051694 9.516073 47 H 9.757554 8.561739 8.811068 10.753981 13.285796 48 H 7.827109 7.163604 6.518346 8.116613 11.943079 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807392 4.167790 9.291549 0.000000 45 H 11.655225 9.150271 2.249894 10.011683 0.000000 46 H 8.507538 8.072176 4.798738 7.528718 4.298429 47 H 13.207477 11.062040 4.700783 11.199791 2.451540 48 H 10.549796 10.209411 6.348171 9.062062 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623071 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359816804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 2347 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2544 998. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.62D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003128 -0.000002106 2 9 0.000000312 -0.000002329 -0.000000755 3 9 -0.000000165 0.000001405 -0.000000205 4 8 -0.000000205 0.000001488 0.000000610 5 7 0.000000042 -0.000001037 0.000002934 6 7 0.000000077 -0.000000228 -0.000001343 7 7 -0.000000226 0.000000359 0.000003778 8 7 -0.000000067 -0.000001105 0.000005217 9 7 -0.000000305 0.000002450 -0.000000029 10 6 -0.000000012 0.000000055 0.000000081 11 6 0.000000112 -0.000000375 -0.000001665 12 6 0.000000113 -0.000001349 0.000001307 13 6 -0.000000047 0.000000419 0.000000009 14 6 -0.000000025 0.000001093 -0.000002850 15 6 0.000000200 -0.000001081 -0.000001676 16 6 0.000000116 -0.000000783 -0.000000404 17 6 -0.000000254 0.000001983 0.000000345 18 6 0.000000211 -0.000001185 -0.000001483 19 6 0.000000071 -0.000000490 -0.000000496 20 6 -0.000000305 0.000002338 0.000000281 21 6 0.000000086 -0.000001884 0.000003849 22 6 0.000000428 -0.000002823 -0.000001877 23 6 -0.000000114 0.000001092 -0.000000133 24 6 0.000000092 -0.000000444 -0.000001166 25 6 -0.000000233 0.000000266 0.000005164 26 6 0.000000207 -0.000001347 -0.000001310 27 6 -0.000000118 0.000001234 -0.000000733 28 6 0.000000115 -0.000000612 -0.000001020 29 6 -0.000000219 0.000001984 -0.000000444 30 6 -0.000000119 0.000001056 -0.000000565 31 6 -0.000000192 0.000001829 -0.000000289 32 1 0.000000249 -0.000001356 -0.000002133 33 1 0.000000129 -0.000001498 0.000001436 34 1 0.000000266 -0.000002516 0.000000896 35 1 -0.000000152 0.000002075 -0.000002452 36 1 -0.000000080 0.000001572 -0.000002914 37 1 0.000000075 0.000000720 -0.000004107 38 1 -0.000000260 0.000001539 0.000001810 39 1 -0.000000383 0.000002944 0.000000650 40 1 0.000000212 -0.000001465 -0.000000811 41 1 -0.000000453 0.000003565 0.000000544 42 1 0.000000228 -0.000003049 0.000003470 43 1 0.000000544 -0.000003812 -0.000002018 44 1 -0.000000384 0.000001179 0.000006100 45 1 0.000000385 -0.000002639 -0.000001616 46 1 -0.000000212 0.000001934 -0.000000650 47 1 0.000000202 -0.000001321 -0.000001104 48 1 -0.000000392 0.000003276 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000006 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= 7.05D-11 DEPred=-5.16D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-5.28231810D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437111D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11643 0.00000 0.00000 0.00002 0.00002 -3.11641 D90 0.02553 0.00000 0.00000 0.00002 0.00002 0.02555 D91 0.02440 0.00000 0.00000 0.00002 0.00002 0.02442 D92 -3.11683 0.00000 0.00000 0.00002 0.00002 -3.11681 D93 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D102 0.00257 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000017 0.000004 NO Predicted change in Energy=-7.166722D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562901 2 9 0 -3.569145 -1.141897 1.732311 3 9 0 -7.010468 -1.112026 -1.437628 4 8 0 -0.873478 0.289537 -1.258819 5 7 0 -2.130165 2.040753 0.730049 6 7 0 1.550133 -1.017924 0.230143 7 7 0 -1.822777 2.742869 -0.383022 8 7 0 -3.484077 3.761736 0.750046 9 7 0 8.660248 0.931234 -1.670429 10 6 0 -1.561192 -0.210092 -0.138943 11 6 0 -0.886810 -1.562551 0.256358 12 6 0 -1.437744 0.801624 1.025187 13 6 0 -3.038173 -0.457744 -0.476160 14 6 0 -0.805406 -2.514187 -0.940391 15 6 0 0.478308 -1.383655 0.866432 16 6 0 -3.968968 -0.907079 0.462164 17 6 0 -3.519360 -0.243076 -1.770074 18 6 0 2.652042 -0.968853 1.055478 19 6 0 -5.304213 -1.134358 0.171256 20 6 0 -4.851053 -0.457113 -2.113409 21 6 0 -3.121545 2.659959 1.389451 22 6 0 2.404127 -1.316497 2.361225 23 6 0 -5.722502 -0.899726 -1.130321 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665003 3.762548 -0.327538 26 6 0 5.114076 -0.524563 1.273159 27 6 0 4.033037 -0.209986 -0.863107 28 6 0 6.325897 -0.140884 0.723260 29 6 0 5.239915 0.175331 -1.424885 30 6 0 6.396340 0.212344 -0.632991 31 6 0 7.644086 0.608547 -1.204827 32 1 0 -1.527239 -2.012062 1.021185 33 1 0 -0.379691 1.026515 1.181835 34 1 0 -1.858870 0.401615 1.947335 35 1 0 -0.152152 -2.101161 -1.710377 36 1 0 -1.796912 -2.678392 -1.369980 37 1 0 -0.404151 -3.480199 -0.623036 38 1 0 -1.071873 1.244848 -1.315710 39 1 0 -2.815575 0.094689 -2.522316 40 1 0 -5.989141 -1.481722 0.935491 41 1 0 -5.210966 -0.286979 -3.121828 42 1 0 -3.534981 2.283535 2.314790 43 1 0 3.087242 -1.361435 3.197299 44 1 0 -2.679242 4.528696 -1.090712 45 1 0 5.081663 -0.795640 2.323119 46 1 0 3.134206 -0.240159 -1.468364 47 1 0 7.219907 -0.113397 1.336961 48 1 0 5.293166 0.448420 -2.473468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076298 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130552 4.811445 7 N 5.931091 4.755612 6.548629 2.772548 1.351436 8 N 7.156875 5.001770 6.401165 4.786119 2.189808 9 N 9.352730 12.862137 15.805076 9.564158 11.109740 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672949 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082250 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484634 17 C 6.259459 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659782 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661311 21 C 5.959646 3.843437 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001228 24 C 3.979155 7.641257 11.141070 5.200822 6.618309 25 C 7.073223 5.395743 6.623959 4.017294 2.090244 26 C 4.702502 8.717239 12.437767 6.551677 7.704209 27 C 4.977127 8.086893 11.095168 4.947727 6.751965 28 C 6.077594 9.996603 13.545153 7.479632 8.732958 29 C 6.294650 9.450001 12.317846 6.116714 7.902000 30 C 6.767109 10.331482 13.496069 7.297114 8.826224 31 C 8.191692 11.722943 14.757050 8.523707 10.066327 32 H 2.767192 2.330723 6.076317 3.305023 4.107747 33 H 3.271521 3.895851 7.443262 2.596874 2.072908 34 H 3.416534 2.313808 6.347286 3.356036 2.059651 35 H 4.384795 4.944505 6.934643 2.537647 5.198429 36 H 4.784303 3.889195 5.444193 3.110256 5.176052 37 H 3.821166 4.586121 7.065071 3.851675 5.940613 38 H 5.208543 4.606881 6.390354 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609881 5.841435 5.228933 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867137 3.474771 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006404 6.396641 7.120225 4.610804 3.131536 45 H 4.433270 8.677870 12.667397 7.033604 7.911603 46 H 4.909592 7.482805 10.182117 4.047965 6.144036 47 H 6.775665 10.845172 14.532693 8.509013 9.614184 48 H 7.118505 9.937718 12.445375 6.287139 8.240381 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613483 10.716027 12.702561 0.000000 10 C 3.235608 2.974555 4.501467 10.398360 0.000000 11 C 2.497197 4.452132 5.944540 10.053744 1.562114 12 C 3.587515 2.428937 3.609078 10.452396 1.547258 13 C 4.676026 3.424877 4.416608 11.840971 1.535096 14 C 3.026139 5.383525 7.029941 10.099628 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525088 4.317707 4.702747 12.939260 2.577695 17 C 5.504637 3.703805 4.731889 12.236494 2.548745 18 C 1.377602 5.989170 7.753948 6.865817 4.444513 19 C 6.855588 5.240278 5.255438 14.236033 3.867906 20 C 6.839732 4.733347 5.278891 13.589665 3.844831 21 C 6.057673 2.198939 1.324455 12.294796 3.606645 22 C 2.315159 6.471172 7.940737 7.774675 4.816506 23 C 7.399734 5.388396 5.502323 14.508881 4.333005 24 C 2.454786 6.709734 8.604543 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750787 4.127449 26 C 3.746062 7.844678 9.621551 4.833155 6.830236 27 C 2.830684 6.575743 8.653546 4.833759 5.640905 28 C 4.880603 8.714400 10.557781 3.511179 7.934378 29 C 4.216333 7.586787 9.679910 3.511461 6.932333 30 C 5.073882 8.603483 10.589316 2.591980 7.984037 31 C 6.468448 9.739209 11.730309 1.163398 9.302872 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968109 2.734437 4.159939 9.479714 2.160925 34 H 4.072486 3.303534 3.919849 11.136451 2.194391 35 H 2.799428 5.293154 7.178368 9.319624 2.833891 36 H 4.064513 5.510429 6.986866 11.066701 2.768307 37 H 3.257290 6.387228 7.988550 10.135141 3.502384 38 H 3.792719 1.917766 4.052259 9.743632 1.934182 39 H 5.279521 3.546136 4.960089 11.537765 2.710504 40 H 7.586388 6.078177 5.814086 15.073744 4.730559 41 H 7.581719 5.306681 5.862223 14.000042 4.714273 42 H 6.411222 3.228129 2.153158 12.900941 4.016817 43 H 3.359273 7.332960 8.684363 7.746579 5.836441 44 H 7.099104 2.103221 2.150437 11.910577 4.961049 45 H 4.111163 8.216784 9.829351 5.633541 7.108596 46 H 2.449313 5.886264 8.046004 5.652444 4.880064 47 H 5.847183 9.637776 11.398964 3.494314 8.904793 48 H 4.844582 7.763447 9.920136 3.495027 7.270892 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909942 2.534026 3.634216 6.128985 5.439054 22 C 3.914240 4.586001 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174296 6.689291 8.338090 6.625607 4.732210 27 C 5.223747 5.875242 7.086123 5.359650 4.123700 28 C 7.366293 7.826468 9.445889 7.697778 5.979906 29 C 6.586620 7.140464 8.356291 6.634316 5.509399 30 C 7.548871 8.029301 9.459580 7.706725 6.310197 31 C 8.923279 9.353603 10.760047 9.011954 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626056 43 H 4.947996 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036972 7.289449 6.982580 45 H 6.362572 6.836560 8.595457 6.947049 4.864009 46 H 4.570772 5.310917 6.255404 4.579356 3.716538 47 H 8.305817 8.711451 10.422772 8.680770 6.876344 48 H 7.048975 7.594109 8.615195 6.951255 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309115 6.827454 4.543664 4.997736 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925052 7.809671 1.470285 9.275881 9.177871 25 C 4.912166 4.342334 7.250507 5.585151 5.076779 26 C 9.127197 9.158424 2.511253 10.494131 10.525075 27 C 8.140908 7.606734 2.482740 9.439736 8.975043 28 C 10.326639 10.156586 3.780623 11.685510 11.535637 29 C 9.462351 8.776054 3.762771 10.744375 10.134184 30 C 10.482943 9.991070 4.273865 11.805226 11.364139 31 C 11.829583 11.210143 5.702428 13.137343 12.573371 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122134 4.798115 4.169419 5.116661 35 H 4.551247 3.846314 4.098241 5.569469 4.994497 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528414 4.636722 4.297044 5.490399 5.579893 38 H 4.023032 2.900096 4.938679 5.077833 4.220805 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102333 4.405328 5.371419 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798488 4.892560 7.953098 6.368141 5.533621 45 H 9.240644 9.541340 2.745902 10.611865 10.883760 46 H 7.390995 6.660404 2.670816 8.642619 8.014207 47 H 11.251050 11.180444 4.655795 12.619620 12.559111 48 H 9.810323 8.867556 4.630082 11.036494 10.190919 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077951 8.854756 0.000000 24 C 7.822918 2.538639 9.811933 0.000000 25 C 2.090977 7.663044 5.632900 7.946351 0.000000 26 C 8.830638 3.025702 11.106255 1.403773 9.025278 27 C 8.031106 3.778099 9.783542 1.403212 7.805870 28 C 9.876371 4.409679 12.213743 2.425948 9.857852 29 C 9.165581 4.960028 11.018943 2.426825 8.749859 30 C 10.033506 5.219238 12.179916 2.803774 9.736796 31 C 11.262211 6.624175 13.451622 4.232355 10.816409 32 H 4.950274 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132055 4.663238 3.871271 34 H 2.646829 4.614798 5.108141 6.064809 4.137726 35 H 6.410499 4.871161 5.727889 4.901403 6.527614 36 H 6.153626 5.781469 4.316404 6.398547 6.582248 37 H 7.009699 4.633988 5.933046 5.355799 7.593166 38 H 3.677171 5.671236 5.124638 5.634726 3.139006 39 H 4.687873 7.285994 3.372942 7.434721 4.277022 40 H 5.057936 8.515103 2.162728 9.989811 6.336206 41 H 5.779426 9.439991 2.145514 9.850579 5.539735 42 H 1.081145 6.945170 5.175634 8.212565 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471600 44 H 3.136721 8.480731 6.223405 8.507928 1.081489 45 H 8.950169 2.727993 11.343151 2.165823 9.370907 46 H 7.464062 4.044413 8.887665 2.147325 7.138206 47 H 10.707002 5.068362 13.198929 3.408810 10.747323 48 H 9.519476 5.902180 11.178841 3.409979 8.883745 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709261 5.018256 6.821878 6.252957 7.061944 34 H 7.066420 6.556463 8.293556 7.862304 8.651150 35 H 6.254623 4.670142 7.192385 5.859890 7.028215 36 H 7.706291 6.351241 8.763597 7.593661 8.719455 37 H 6.540808 5.517297 7.632633 6.772100 7.738323 38 H 6.935346 5.327430 7.797734 6.402691 7.570098 39 H 8.812972 7.053318 9.703389 8.130299 9.404401 40 H 11.149512 10.261400 12.389635 11.593485 12.598815 41 H 11.224031 9.516268 12.161631 10.597842 11.881632 42 H 9.152956 8.578553 10.278505 9.768750 10.564581 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584317 8.219587 10.304756 9.043036 10.060149 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381638 3.252018 0.000000 34 H 10.014246 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716632 4.527125 1.776036 37 H 9.046018 2.473907 4.854753 4.877653 1.774137 38 H 8.739859 4.034339 2.600868 3.460905 3.492481 39 H 10.554825 4.319098 4.530184 4.581186 3.546099 40 H 13.957617 4.494127 6.149624 4.650799 6.438537 41 H 13.028017 5.806058 6.602122 6.116137 5.556532 42 H 11.839123 4.914936 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667336 5.397664 5.926733 44 H 11.043175 6.969127 4.766307 5.189946 7.122160 45 H 4.580847 6.844874 5.869341 7.053058 6.735451 46 H 4.596605 5.573739 4.579901 6.083558 3.784448 47 H 2.676157 8.956405 7.686179 9.113834 8.220993 48 H 2.676175 8.048881 6.773237 8.408169 6.060871 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412314 0.000000 40 H 4.931734 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420213 7.187040 4.508469 5.357815 4.701333 43 H 6.815379 5.592312 6.667698 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661383 7.154443 45 H 8.031098 6.780918 7.434425 9.307916 11.178503 46 H 5.501872 4.871592 4.463144 6.051680 9.516064 47 H 9.757549 8.561729 8.811078 10.753985 13.285798 48 H 7.827123 7.163628 6.518315 8.116600 11.943069 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807391 4.167790 9.291557 0.000000 45 H 11.655231 9.150297 2.249896 10.011716 0.000000 46 H 8.507528 8.072133 4.798738 7.528664 4.298429 47 H 13.207480 11.062054 4.700784 11.199811 2.451540 48 H 10.549786 10.209370 6.348171 9.062007 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362584542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2619 2192. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2885 1266. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000003229 -0.000002137 2 9 0.000000307 -0.000002321 -0.000000781 3 9 -0.000000160 0.000001403 -0.000000199 4 8 -0.000000199 0.000001455 0.000000575 5 7 -0.000000088 -0.000001011 0.000002950 6 7 0.000000108 -0.000000265 -0.000001419 7 7 -0.000000056 0.000000354 0.000003779 8 7 -0.000000067 -0.000001081 0.000005430 9 7 -0.000000262 0.000002454 -0.000000059 10 6 -0.000000005 0.000000130 0.000000093 11 6 0.000000096 -0.000000397 -0.000001644 12 6 0.000000114 -0.000001324 0.000001333 13 6 -0.000000102 0.000000398 -0.000000031 14 6 -0.000000009 0.000001074 -0.000002893 15 6 0.000000185 -0.000001003 -0.000001602 16 6 0.000000094 -0.000000799 -0.000000391 17 6 -0.000000248 0.000001981 0.000000354 18 6 0.000000137 -0.000001264 -0.000001485 19 6 0.000000153 -0.000000495 -0.000000410 20 6 -0.000000272 0.000002350 0.000000274 21 6 0.000000072 -0.000001909 0.000003836 22 6 0.000000403 -0.000002742 -0.000001799 23 6 -0.000000174 0.000001100 -0.000000192 24 6 0.000000139 -0.000000429 -0.000001181 25 6 -0.000000288 0.000000157 0.000005074 26 6 0.000000271 -0.000001340 -0.000001247 27 6 -0.000000115 0.000001254 -0.000000825 28 6 0.000000114 -0.000000620 -0.000000953 29 6 -0.000000220 0.000001977 -0.000000453 30 6 -0.000000084 0.000001081 -0.000000650 31 6 -0.000000311 0.000001802 -0.000000213 32 1 0.000000258 -0.000001344 -0.000002145 33 1 0.000000115 -0.000001496 0.000001443 34 1 0.000000279 -0.000002504 0.000000867 35 1 -0.000000158 0.000002073 -0.000002442 36 1 -0.000000065 0.000001585 -0.000002898 37 1 0.000000063 0.000000733 -0.000004100 38 1 -0.000000247 0.000001548 0.000001809 39 1 -0.000000383 0.000002940 0.000000670 40 1 0.000000194 -0.000001470 -0.000000816 41 1 -0.000000469 0.000003566 0.000000534 42 1 0.000000244 -0.000003025 0.000003409 43 1 0.000000537 -0.000003797 -0.000002031 44 1 -0.000000376 0.000001202 0.000006072 45 1 0.000000387 -0.000002625 -0.000001644 46 1 -0.000000200 0.000001926 -0.000000640 47 1 0.000000203 -0.000001319 -0.000001101 48 1 -0.000000400 0.000003267 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000022 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 Trust test= 0.00D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.51845103D-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= 5.36437105D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00001 0.00001 0.00707 D2 3.12089 0.00000 0.00000 0.00001 0.00001 3.12090 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 -0.00000 0.00000 0.00001 0.00001 3.14008 D5 -2.80442 0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 -0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 0.00000 -0.00000 -0.00000 1.10566 D12 -3.11966 -0.00000 0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 0.00000 0.00000 0.00000 2.12738 D14 -2.06870 0.00000 0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01083 D16 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D18 -3.11532 -0.00000 0.00000 -0.00001 -0.00001 -3.11532 D19 0.03312 -0.00000 0.00000 -0.00001 -0.00001 0.03311 D20 -0.00827 -0.00000 0.00000 -0.00000 -0.00000 -0.00828 D21 -3.12050 -0.00000 0.00000 -0.00000 -0.00000 -3.12051 D22 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D23 -3.13688 0.00000 0.00000 -0.00000 -0.00000 -3.13688 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14127 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 0.00000 -0.00000 -0.00000 -2.98837 D33 -2.99407 -0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22470 -0.00000 0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93995 -0.00000 0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00000 -0.00000 -0.89217 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06329 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06217 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92808 -0.00000 0.00000 -0.00002 -0.00002 1.92806 D64 -1.24484 -0.00000 0.00000 -0.00002 -0.00002 -1.24486 D65 -2.17192 -0.00000 0.00000 -0.00002 -0.00002 -2.17194 D66 0.93834 -0.00000 0.00000 -0.00002 -0.00002 0.93833 D67 -0.10965 -0.00000 0.00000 -0.00002 -0.00002 -0.10967 D68 3.00061 -0.00000 0.00000 -0.00002 -0.00002 3.00059 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 0.00000 0.00000 0.00000 0.00000 0.00788 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 0.00000 0.00000 -0.00001 -0.00001 3.13914 D87 -3.14083 0.00000 0.00000 0.00001 0.00001 -3.14083 D88 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11641 -0.00000 0.00000 -0.00007 -0.00007 -3.11648 D90 0.02555 -0.00000 0.00000 -0.00007 -0.00007 0.02548 D91 0.02442 -0.00000 0.00000 -0.00007 -0.00007 0.02435 D92 -3.11681 -0.00000 0.00000 -0.00007 -0.00007 -3.11688 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D102 0.00257 -0.00000 0.00000 -0.00001 -0.00001 0.00257 D103 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D105 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13948 0.00000 0.00000 0.00001 0.00001 3.13948 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00126 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.889785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715017 2.562895 2 9 0 -3.569147 -1.141926 1.732297 3 9 0 -7.010463 -1.112032 -1.437648 4 8 0 -0.873481 0.289562 -1.258807 5 7 0 -2.130183 2.040749 0.730078 6 7 0 1.550138 -1.017922 0.230133 7 7 0 -1.822792 2.742881 -0.382982 8 7 0 -3.484098 3.761729 0.750094 9 7 0 8.660270 0.931172 -1.670443 10 6 0 -1.561195 -0.210083 -0.138939 11 6 0 -0.886806 -1.562543 0.256349 12 6 0 -1.437758 0.801620 1.025203 13 6 0 -3.038175 -0.457740 -0.476163 14 6 0 -0.805398 -2.514167 -0.940410 15 6 0 0.478311 -1.383646 0.866423 16 6 0 -3.968969 -0.907093 0.462153 17 6 0 -3.519360 -0.243056 -1.770076 18 6 0 2.652044 -0.968841 1.055471 19 6 0 -5.304212 -1.134376 0.171239 20 6 0 -4.851052 -0.457096 -2.113416 21 6 0 -3.121567 2.659944 1.389485 22 6 0 2.404126 -1.316471 2.361221 23 6 0 -5.722500 -0.899728 -1.130336 24 6 0 3.948673 -0.565583 0.491667 25 6 0 -2.665022 3.762557 -0.327488 26 6 0 5.114063 -0.524478 1.273175 27 6 0 4.033065 -0.210080 -0.863138 28 6 0 6.325888 -0.140814 0.723275 29 6 0 5.239947 0.175220 -1.424918 30 6 0 6.396354 0.212314 -0.633001 31 6 0 7.644105 0.608500 -1.204839 32 1 0 -1.527233 -2.012064 1.021170 33 1 0 -0.379706 1.026515 1.181859 34 1 0 -1.858885 0.401597 1.947344 35 1 0 -0.152144 -2.101131 -1.710392 36 1 0 -1.796904 -2.678370 -1.370002 37 1 0 -0.404141 -3.480181 -0.623064 38 1 0 -1.071878 1.244873 -1.315687 39 1 0 -2.815575 0.094723 -2.522311 40 1 0 -5.989140 -1.481755 0.935467 41 1 0 -5.210963 -0.286951 -3.121834 42 1 0 -3.535005 2.283506 2.314816 43 1 0 3.087239 -1.361405 3.197296 44 1 0 -2.679260 4.528715 -1.090652 45 1 0 5.081631 -0.795471 2.323155 46 1 0 3.134248 -0.240316 -1.468414 47 1 0 7.219883 -0.113261 1.336994 48 1 0 5.293216 0.448233 -2.473520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611292 4.273463 6.297540 0.000000 5 N 5.076275 3.633797 6.201306 2.932852 0.000000 6 N 2.562360 5.336567 8.722055 3.130557 4.811463 7 N 5.931067 4.755616 6.548634 2.772550 1.351436 8 N 7.156851 5.001779 6.401173 4.786121 2.189808 9 N 9.352730 12.862155 15.805087 9.564178 11.109794 10 C 3.861720 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090355 6.369597 2.392941 3.841109 12 C 3.672929 2.969877 6.386137 2.407762 1.449825 13 C 5.017725 2.372201 4.139037 2.420102 2.919231 14 C 3.916049 4.082244 6.380914 2.822571 5.029199 15 C 1.749974 4.146092 7.839914 3.023833 4.306891 16 C 5.229515 1.352136 3.591926 3.738414 3.484636 17 C 6.259455 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260293 9.979990 4.400998 5.659788 19 C 6.536644 2.333969 2.345274 4.868676 4.524177 20 C 7.405256 4.111178 2.355560 4.136294 4.661310 21 C 5.959624 3.843444 6.110973 4.205479 1.342037 22 C 1.712012 6.008827 10.154196 5.140686 5.872947 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979156 7.641266 11.141074 5.200827 6.618330 25 C 7.073198 5.395749 6.623966 4.017296 2.090244 26 C 4.702501 8.717235 12.437762 6.551662 7.704184 27 C 4.977129 8.086919 11.095184 4.947766 6.752052 28 C 6.077593 9.996603 13.545151 7.479625 8.732949 29 C 6.294651 9.450028 12.317863 6.116753 7.902090 30 C 6.767109 10.331496 13.496077 7.297129 8.826267 31 C 8.191692 11.722960 14.757060 8.523726 10.066377 32 H 2.767194 2.330720 6.076320 3.305023 4.107746 33 H 3.271495 3.895851 7.443261 2.596876 2.072908 34 H 3.416517 2.313808 6.347284 3.356037 2.059650 35 H 4.384801 4.944501 6.934641 2.537650 5.198432 36 H 4.784311 3.889186 5.444189 3.110256 5.176050 37 H 3.821183 4.586113 7.065067 3.851676 5.940613 38 H 5.208524 4.606883 6.390358 0.977352 2.436920 39 H 6.469765 4.494314 4.497759 2.325109 3.851598 40 H 6.938151 2.570367 2.609880 5.841436 5.228936 41 H 8.360945 5.195107 2.599123 4.755733 5.454046 42 H 5.867118 3.474777 6.139176 4.881630 2.131631 43 H 2.446142 6.819228 11.113438 6.186263 6.699501 44 H 8.006377 6.396648 7.120235 4.610806 3.131535 45 H 4.433268 8.677852 12.667384 7.033570 7.911530 46 H 4.909595 7.482845 10.182142 4.048036 6.144173 47 H 6.775663 10.845164 14.532685 8.508995 9.614148 48 H 7.118507 9.937756 12.445400 6.287198 8.240510 6 7 8 9 10 6 N 0.000000 7 N 5.088831 0.000000 8 N 6.961247 2.254297 0.000000 9 N 7.613484 10.716083 12.702627 0.000000 10 C 3.235616 2.974556 4.501470 10.398381 0.000000 11 C 2.497197 4.452132 5.944542 10.053746 1.562114 12 C 3.587532 2.428937 3.609078 10.452438 1.547258 13 C 4.676031 3.424881 4.416614 11.840988 1.535097 14 C 3.026131 5.383527 7.029944 10.099613 2.553896 15 C 1.299012 4.887157 6.495314 8.873473 2.558826 16 C 5.525094 4.317712 4.702756 12.939276 2.577695 17 C 5.504640 3.703808 4.731893 12.236508 2.548745 18 C 1.377602 5.989172 7.753953 6.865817 4.444515 19 C 6.855592 5.240283 5.255448 14.236047 3.867906 20 C 6.839735 4.733351 5.278896 13.589677 3.844831 21 C 6.057691 2.198940 1.324455 12.294857 3.606646 22 C 2.315159 6.471153 7.940720 7.774674 4.816500 23 C 7.399736 5.388400 5.502331 14.508893 4.333005 24 C 2.454787 6.709750 8.604563 5.395753 5.557220 25 C 6.397773 1.323696 1.353540 11.750851 4.127451 26 C 3.746063 7.844644 9.621516 4.833155 6.830226 27 C 2.830686 6.575834 8.653644 4.833758 5.640941 28 C 4.880604 8.714384 10.557765 3.511179 7.934374 29 C 4.216335 7.586883 9.680016 3.511460 6.932369 30 C 5.073884 8.603524 10.589365 2.591979 7.984053 31 C 6.468449 9.739259 11.730368 1.163398 9.302891 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968131 2.734435 4.159936 9.479762 2.160925 34 H 4.072503 3.303533 3.919849 11.136492 2.194391 35 H 2.799418 5.293158 7.178373 9.319609 2.833893 36 H 4.064506 5.510430 6.986867 11.066686 2.768306 37 H 3.257280 6.387230 7.988552 10.135117 3.502384 38 H 3.792726 1.917768 4.052262 9.743663 1.934183 39 H 5.279524 3.546136 4.960090 11.537779 2.710504 40 H 7.586392 6.078183 5.814097 15.073759 4.730559 41 H 7.581721 5.306684 5.862227 14.000053 4.714274 42 H 6.411241 3.228129 2.153158 12.901001 4.016818 43 H 3.359274 7.332937 8.684341 7.746578 5.836434 44 H 7.099117 2.103221 2.150437 11.910642 4.961051 45 H 4.111164 8.216701 9.829258 5.633541 7.108568 46 H 2.449314 5.886414 8.046158 5.652443 4.880124 47 H 5.847184 9.637730 11.398913 3.494314 8.904779 48 H 4.844583 7.763590 9.920293 3.495027 7.270943 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815501 4.490973 17 C 3.574602 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456672 5.914872 4.280827 2.221017 19 C 4.438924 4.407584 2.451915 4.835174 5.829492 20 C 4.749004 4.804776 2.442769 4.687728 6.175762 21 C 4.909944 2.534026 3.634219 6.128986 5.439056 22 C 3.914240 4.585991 6.197322 4.757761 2.438790 23 C 5.074066 5.089199 2.798016 5.178839 6.532325 24 C 4.942789 5.582789 7.054386 5.333762 3.585119 25 C 5.644431 3.478951 4.239369 6.575038 6.147305 26 C 6.174297 6.689274 8.338083 6.625620 4.732211 27 C 5.223748 5.875311 7.086150 5.359619 4.123702 28 C 7.366294 7.826464 9.445886 7.697785 5.979907 29 C 6.586622 7.140533 8.356320 6.634286 5.509400 30 C 7.548873 8.029336 9.459593 7.706714 6.310198 31 C 8.923281 9.353642 10.760062 9.011941 7.720582 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795879 1.092974 3.466916 4.149899 2.577705 34 H 2.768077 1.089821 2.828882 4.236819 3.133363 35 H 2.167458 4.190733 3.543053 1.090968 2.748133 36 H 2.172180 4.239849 2.696461 1.092975 3.443038 37 H 2.164179 4.703080 4.011840 1.093115 2.718962 38 H 3.222907 2.410417 2.733133 3.787113 3.751506 39 H 3.766646 3.870780 2.131076 3.653700 4.951643 40 H 5.147965 5.092831 3.427755 5.608562 6.468563 41 H 5.633612 5.711391 3.427791 5.397046 7.033973 42 H 5.103169 2.873593 3.943454 6.408191 5.626059 43 H 4.947996 5.465552 7.199418 5.796732 3.498567 44 H 6.490818 4.461996 5.036978 7.289451 6.982578 45 H 6.362573 6.836506 8.595435 6.947078 4.864009 46 H 4.570774 5.311026 6.255449 4.579301 3.716541 47 H 8.305819 8.711427 10.422761 8.680787 6.876345 48 H 7.048977 7.594206 8.615236 6.951211 6.139570 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647831 6.826178 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160893 2.425637 0.000000 21 C 3.781770 4.309115 6.827462 4.543668 4.997736 22 C 6.662611 7.301200 1.373788 8.015463 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925059 7.809675 1.470285 9.275887 9.177874 25 C 4.912172 4.342337 7.250510 5.585159 5.076783 26 C 9.127192 9.158415 2.511253 10.494127 10.525068 27 C 8.140933 7.606757 2.482741 9.439757 8.975062 28 C 10.326638 10.156582 3.780624 11.685509 11.535633 29 C 9.462377 8.776079 3.762772 10.744396 10.134205 30 C 10.482956 9.991081 4.273866 11.805237 11.364148 31 C 11.829598 11.210156 5.702428 13.137356 12.573382 32 H 2.737798 3.858629 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631656 5.471888 5.749162 34 H 2.893254 4.122131 4.798126 4.169417 5.116658 35 H 4.551245 3.846316 4.098237 5.569466 4.994498 36 H 3.348445 3.009596 5.347761 4.130442 3.848966 37 H 4.528408 4.636723 4.297043 5.490393 5.579893 38 H 4.023035 2.900099 4.938675 5.077836 4.220808 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657225 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803135 7.102343 4.405330 5.371417 43 H 7.581391 8.341022 2.220567 8.923285 9.593639 44 H 5.798496 4.892564 7.953097 6.368150 5.533627 45 H 9.240625 9.541318 2.745902 10.611849 10.883743 46 H 7.391034 6.660444 2.670818 8.642651 8.014240 47 H 11.251042 11.180433 4.655795 12.619612 12.559101 48 H 9.810360 8.867594 4.630083 11.036525 10.190950 21 22 23 24 25 21 C 0.000000 22 C 6.876731 0.000000 23 C 5.077953 8.854755 0.000000 24 C 7.822940 2.538639 9.811938 0.000000 25 C 2.090977 7.663024 5.632906 7.946368 0.000000 26 C 8.830610 3.025700 11.106249 1.403773 9.025240 27 C 8.031197 3.778100 9.783561 1.403212 7.805969 28 C 9.876360 4.409678 12.213741 2.425948 9.857833 29 C 9.165677 4.960028 11.018963 2.426825 8.749964 30 C 10.033552 5.219237 12.179926 2.803774 9.736842 31 C 11.262266 6.624174 13.451633 4.232355 10.816465 32 H 4.950275 4.211314 4.844227 5.688429 6.038186 33 H 3.198281 3.824944 6.132055 4.663261 3.871269 34 H 2.646829 4.614792 5.108139 6.064829 4.137725 35 H 6.410502 4.871164 5.727887 4.901395 6.527619 36 H 6.153625 5.781474 4.316400 6.398541 6.582249 37 H 7.009700 4.634001 5.933043 5.355791 7.593168 38 H 3.677173 5.671220 5.124642 5.634732 3.139008 39 H 4.687871 7.285988 3.372942 7.434723 4.277022 40 H 5.057942 8.515104 2.162728 9.989817 6.336215 41 H 5.779426 9.439989 2.145514 9.850582 5.539738 42 H 1.081145 6.945161 5.175634 8.212589 3.150593 43 H 7.615032 1.080595 9.826141 2.948869 8.471576 44 H 3.136721 8.480709 6.223413 8.507943 1.081489 45 H 8.950089 2.727989 11.343135 2.165824 9.370814 46 H 7.464203 4.044415 8.887694 2.147325 7.138364 47 H 10.706961 5.068360 13.198921 3.408811 10.747270 48 H 9.519614 5.902181 11.178870 3.409979 8.883904 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810524 6.141228 8.078479 7.520791 8.394485 33 H 5.709240 5.018340 6.821873 6.253039 7.061985 34 H 7.066408 6.556527 8.293555 7.862367 8.651184 35 H 6.254634 4.670106 7.192390 5.859857 7.028202 36 H 7.706303 6.351213 8.763603 7.593633 8.719444 37 H 6.540832 5.517245 7.632647 6.772050 7.738304 38 H 6.935321 5.327489 7.797720 6.402751 7.570121 39 H 8.812961 7.053342 9.703383 8.130325 9.404411 40 H 11.149509 10.261420 12.389635 11.593506 12.598826 41 H 11.224023 9.516285 12.161627 10.597861 11.881640 42 H 9.152932 8.578640 10.278499 9.768842 10.564628 43 H 2.917311 4.325190 4.254347 5.325433 5.300756 44 H 9.584274 8.219687 10.304733 9.043146 10.060195 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381683 3.252015 0.000000 34 H 10.014284 2.606445 1.778893 0.000000 35 H 8.269171 3.059450 4.266036 4.749278 0.000000 36 H 9.998172 2.496877 4.716632 4.527121 1.776036 37 H 9.045996 2.473906 4.854756 4.877651 1.774137 38 H 8.739887 4.034339 2.600868 3.460905 3.492484 39 H 10.554838 4.319101 4.530184 4.581184 3.546103 40 H 13.957630 4.494128 6.149624 4.650798 6.438533 41 H 13.028027 5.806063 6.602122 6.116134 5.556534 42 H 11.839177 4.914936 3.580437 2.546762 6.846246 43 H 6.635084 5.143174 4.667318 5.397657 5.926736 44 H 11.043232 6.969128 4.766304 5.189946 7.122165 45 H 4.580846 6.844878 5.869275 7.053011 6.735478 46 H 4.596604 5.573736 4.580031 6.083653 3.784384 47 H 2.676157 8.956408 7.686151 9.113816 8.221008 48 H 2.676175 8.048879 6.773349 8.408256 6.060823 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711909 2.412316 0.000000 40 H 4.931726 6.133102 6.056539 4.951063 0.000000 41 H 4.521460 6.288570 4.768719 2.498598 4.300559 42 H 6.420210 7.187039 4.508470 5.357812 4.701337 43 H 6.815385 5.592326 6.667680 8.347301 9.354732 44 H 7.266268 8.338897 3.663049 4.661385 7.154454 45 H 8.031125 6.780972 7.434370 9.307892 11.178490 46 H 5.501823 4.871503 4.463251 6.051723 9.516093 47 H 9.757564 8.561759 8.811047 10.753972 13.285793 48 H 7.827081 7.163554 6.518408 8.116640 11.943099 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485515 7.610405 0.000000 44 H 5.807397 4.167790 9.291530 0.000000 45 H 11.655214 9.150223 2.249889 10.011616 0.000000 46 H 8.507557 8.072264 4.798740 7.528827 4.298430 47 H 13.207470 11.062018 4.700780 11.199752 2.451540 48 H 10.549815 10.209500 6.348171 9.062176 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741166 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3353495747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3067 361. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002850 -0.000002026 2 9 0.000000322 -0.000002350 -0.000000692 3 9 -0.000000187 0.000001414 -0.000000222 4 8 -0.000000232 0.000001583 0.000000695 5 7 0.000000243 -0.000000944 0.000002905 6 7 -0.000000046 -0.000000137 -0.000001239 7 7 -0.000000622 0.000000296 0.000003767 8 7 -0.000000188 -0.000001225 0.000004881 9 7 -0.000000368 0.000002447 0.000000025 10 6 -0.000000036 -0.000000101 0.000000095 11 6 0.000000157 -0.000000346 -0.000001776 12 6 0.000000102 -0.000001426 0.000001286 13 6 0.000000077 0.000000457 0.000000088 14 6 -0.000000060 0.000001148 -0.000002753 15 6 0.000000248 -0.000001277 -0.000001829 16 6 0.000000192 -0.000000737 -0.000000450 17 6 -0.000000242 0.000001990 0.000000345 18 6 0.000000380 -0.000000981 -0.000001409 19 6 -0.000000141 -0.000000483 -0.000000701 20 6 -0.000000345 0.000002326 0.000000278 21 6 0.000000180 -0.000001938 0.000003943 22 6 0.000000438 -0.000003068 -0.000002030 23 6 0.000000003 0.000001056 0.000000037 24 6 0.000000011 -0.000000459 -0.000001149 25 6 0.000000065 0.000000527 0.000005245 26 6 0.000000086 -0.000001360 -0.000001419 27 6 -0.000000110 0.000001189 -0.000000570 28 6 0.000000109 -0.000000558 -0.000001247 29 6 -0.000000152 0.000002003 -0.000000396 30 6 -0.000000090 0.000001039 -0.000000427 31 6 -0.000000109 0.000001831 -0.000000385 32 1 0.000000226 -0.000001388 -0.000002094 33 1 0.000000145 -0.000001507 0.000001412 34 1 0.000000253 -0.000002527 0.000000940 35 1 -0.000000154 0.000002069 -0.000002458 36 1 -0.000000110 0.000001542 -0.000002950 37 1 0.000000104 0.000000695 -0.000004128 38 1 -0.000000286 0.000001509 0.000001797 39 1 -0.000000397 0.000002949 0.000000605 40 1 0.000000256 -0.000001451 -0.000000800 41 1 -0.000000415 0.000003562 0.000000567 42 1 0.000000210 -0.000003072 0.000003561 43 1 0.000000561 -0.000003851 -0.000001993 44 1 -0.000000419 0.000001183 0.000006119 45 1 0.000000373 -0.000002683 -0.000001561 46 1 -0.000000252 0.000001950 -0.000000669 47 1 0.000000187 -0.000001337 -0.000001109 48 1 -0.000000389 0.000003290 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006119 RMS 0.000001651 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 0.000000063 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= 3.46D-11 DEPred=-6.89D-12 R=-5.02D+00 Trust test=-5.02D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.62583347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22414 0.77586 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 -0.00000 1.89056 A36 1.98166 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0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.234335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715034 2.562900 2 9 0 -3.569146 -1.141904 1.732308 3 9 0 -7.010467 -1.112028 -1.437633 4 8 0 -0.873479 0.289543 -1.258816 5 7 0 -2.130169 2.040752 0.730056 6 7 0 1.550134 -1.017924 0.230141 7 7 0 -1.822781 2.742871 -0.383013 8 7 0 -3.484082 3.761735 0.750058 9 7 0 8.660253 0.931219 -1.670432 10 6 0 -1.561193 -0.210090 -0.138942 11 6 0 -0.886809 -1.562549 0.256356 12 6 0 -1.437748 0.801623 1.025191 13 6 0 -3.038174 -0.457743 -0.476160 14 6 0 -0.805404 -2.514182 -0.940395 15 6 0 0.478308 -1.383653 0.866430 16 6 0 -3.968969 -0.907082 0.462161 17 6 0 -3.519360 -0.243072 -1.770075 18 6 0 2.652042 -0.968850 1.055477 19 6 0 -5.304213 -1.134362 0.171252 20 6 0 -4.851053 -0.457109 -2.113411 21 6 0 -3.121550 2.659956 1.389459 22 6 0 2.404127 -1.316491 2.361224 23 6 0 -5.722501 -0.899727 -1.130324 24 6 0 3.948669 -0.565585 0.491673 25 6 0 -2.665008 3.762550 -0.327527 26 6 0 5.114073 -0.524544 1.273162 27 6 0 4.033044 -0.210007 -0.863114 28 6 0 6.325895 -0.140868 0.723264 29 6 0 5.239922 0.175306 -1.424893 30 6 0 6.396343 0.212337 -0.632994 31 6 0 7.644091 0.608536 -1.204830 32 1 0 -1.527238 -2.012062 1.021181 33 1 0 -0.379694 1.026515 1.181841 34 1 0 -1.858873 0.401611 1.947337 35 1 0 -0.152150 -2.101154 -1.710380 36 1 0 -1.796910 -2.678387 -1.369985 37 1 0 -0.404149 -3.480195 -0.623042 38 1 0 -1.071874 1.244854 -1.315704 39 1 0 -2.815575 0.094697 -2.522315 40 1 0 -5.989141 -1.481730 0.935485 41 1 0 -5.210965 -0.286973 -3.121830 42 1 0 -3.534986 2.283529 2.314796 43 1 0 3.087242 -1.361428 3.197299 44 1 0 -2.679247 4.528700 -1.090698 45 1 0 5.081656 -0.795602 2.323127 46 1 0 3.134216 -0.240194 -1.468376 47 1 0 7.219901 -0.113367 1.336968 48 1 0 5.293178 0.448378 -2.473479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076292 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811450 7 N 5.931086 4.755612 6.548630 2.772549 1.351436 8 N 7.156870 5.001772 6.401167 4.786120 2.189808 9 N 9.352730 12.862141 15.805078 9.564163 11.109753 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672944 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979989 4.401000 5.659783 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959641 3.843439 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140694 5.872958 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641260 11.141071 5.200823 6.618314 25 C 7.073217 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717238 12.437766 6.551674 7.704204 27 C 4.977128 8.086899 11.095172 4.947736 6.751985 28 C 6.077594 9.996603 13.545153 7.479630 8.732957 29 C 6.294650 9.450007 12.317850 6.116723 7.902021 30 C 6.767109 10.331485 13.496071 7.297117 8.826234 31 C 8.191692 11.722947 14.757052 8.523711 10.066339 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271515 3.895851 7.443262 2.596874 2.072908 34 H 3.416530 2.313808 6.347286 3.356036 2.059651 35 H 4.384796 4.944504 6.934643 2.537648 5.198430 36 H 4.784305 3.889193 5.444192 3.110256 5.176052 37 H 3.821170 4.586119 7.065070 3.851675 5.940613 38 H 5.208539 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867133 3.474773 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186272 6.699514 44 H 8.006397 6.396642 7.120228 4.610804 3.131536 45 H 4.433270 8.677866 12.667394 7.033597 7.911587 46 H 4.909593 7.482814 10.182123 4.047981 6.144067 47 H 6.775665 10.845170 14.532691 8.509009 9.614176 48 H 7.118506 9.937727 12.445381 6.287152 8.240411 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613483 10.716040 12.702577 0.000000 10 C 3.235610 2.974555 4.501468 10.398365 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587519 2.428937 3.609078 10.452406 1.547258 13 C 4.676027 3.424878 4.416610 11.840975 1.535096 14 C 3.026137 5.383525 7.029942 10.099624 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525090 4.317708 4.702749 12.939263 2.577695 17 C 5.504637 3.703806 4.731890 12.236497 2.548745 18 C 1.377602 5.989171 7.753949 6.865817 4.444514 19 C 6.855589 5.240279 5.255441 14.236036 3.867906 20 C 6.839733 4.733348 5.278893 13.589667 3.844831 21 C 6.057677 2.198939 1.324455 12.294810 3.606645 22 C 2.315159 6.471167 7.940733 7.774675 4.816504 23 C 7.399734 5.388397 5.502326 14.508883 4.333005 24 C 2.454786 6.709738 8.604547 5.395753 5.557214 25 C 6.397761 1.323696 1.353540 11.750802 4.127450 26 C 3.746062 7.844671 9.621544 4.833155 6.830234 27 C 2.830685 6.575764 8.653568 4.833759 5.640914 28 C 4.880603 8.714397 10.557778 3.511179 7.934377 29 C 4.216334 7.586809 9.679934 3.511461 6.932342 30 C 5.073882 8.603493 10.589327 2.591980 7.984041 31 C 6.468448 9.739221 11.730323 1.163398 9.302876 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968114 2.734437 4.159938 9.479725 2.160925 34 H 4.072490 3.303534 3.919849 11.136461 2.194391 35 H 2.799426 5.293155 7.178370 9.319621 2.833892 36 H 4.064511 5.510429 6.986866 11.066697 2.768307 37 H 3.257288 6.387228 7.988551 10.135136 3.502384 38 H 3.792721 1.917767 4.052260 9.743639 1.934182 39 H 5.279522 3.546136 4.960090 11.537768 2.710504 40 H 7.586389 6.078178 5.814089 15.073748 4.730559 41 H 7.581719 5.306682 5.862225 14.000044 4.714273 42 H 6.411226 3.228129 2.153158 12.900955 4.016817 43 H 3.359274 7.332954 8.684358 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910592 4.961050 45 H 4.111163 8.216765 9.829330 5.633541 7.108590 46 H 2.449313 5.886298 8.046039 5.652444 4.880078 47 H 5.847183 9.637766 11.398953 3.494314 8.904790 48 H 4.844582 7.763479 9.920172 3.495027 7.270903 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582775 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174296 6.689287 8.338089 6.625610 4.732210 27 C 5.223747 5.875257 7.086129 5.359643 4.123701 28 C 7.366293 7.826467 9.445888 7.697779 5.979906 29 C 6.586620 7.140480 8.356298 6.634309 5.509399 30 C 7.548872 8.029309 9.459583 7.706722 6.310197 31 C 8.923280 9.353612 10.760050 9.011951 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465562 7.199421 5.796727 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836548 8.595452 6.947055 4.864009 46 H 4.570772 5.310942 6.255414 4.579344 3.716538 47 H 8.305817 8.711446 10.422770 8.680773 6.876344 48 H 7.048976 7.594131 8.615204 6.951245 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827455 4.543665 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912167 4.342335 7.250508 5.585153 5.076781 26 C 9.127196 9.158422 2.511253 10.494130 10.525073 27 C 8.140913 7.606739 2.482740 9.439741 8.975047 28 C 10.326639 10.156586 3.780623 11.685510 11.535636 29 C 9.462357 8.776059 3.762772 10.744379 10.134189 30 C 10.482946 9.991072 4.273865 11.805228 11.364141 31 C 11.829586 11.210146 5.702428 13.137346 12.573374 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636722 4.297043 5.490398 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102335 4.405329 5.371419 43 H 7.581392 8.341025 2.220567 8.923286 9.593641 44 H 5.798490 4.892561 7.953098 6.368143 5.533622 45 H 9.240640 9.541335 2.745902 10.611861 10.883756 46 H 7.391004 6.660413 2.670817 8.642626 8.014215 47 H 11.251048 11.180442 4.655795 12.619618 12.559109 48 H 9.810332 8.867565 4.630082 11.036501 10.190926 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822923 2.538639 9.811934 0.000000 25 C 2.090977 7.663039 5.632902 7.946355 0.000000 26 C 8.830632 3.025701 11.106253 1.403773 9.025269 27 C 8.031126 3.778099 9.783546 1.403212 7.805893 28 C 9.876369 4.409679 12.213743 2.425948 9.857848 29 C 9.165603 4.960028 11.018947 2.426825 8.749883 30 C 10.033516 5.219238 12.179919 2.803774 9.736807 31 C 11.262224 6.624175 13.451624 4.232355 10.816422 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824955 6.132055 4.663243 3.871271 34 H 2.646829 4.614797 5.108141 6.064814 4.137726 35 H 6.410500 4.871162 5.727888 4.901401 6.527616 36 H 6.153626 5.781470 4.316403 6.398545 6.582248 37 H 7.009700 4.633991 5.933045 5.355797 7.593166 38 H 3.677172 5.671232 5.124639 5.634728 3.139007 39 H 4.687873 7.285993 3.372942 7.434721 4.277022 40 H 5.057937 8.515103 2.162728 9.989812 6.336208 41 H 5.779427 9.439991 2.145514 9.850580 5.539736 42 H 1.081145 6.945168 5.175635 8.212570 3.150593 43 H 7.615045 1.080595 9.826142 2.948869 8.471595 44 H 3.136721 8.480726 6.223407 8.507932 1.081489 45 H 8.950152 2.727992 11.343147 2.165823 9.370887 46 H 7.464094 4.044413 8.887671 2.147325 7.138242 47 H 10.706993 5.068362 13.198927 3.408810 10.747312 48 H 9.519507 5.902180 11.178848 3.409979 8.883781 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709256 5.018275 6.821877 6.252976 7.061954 34 H 7.066418 6.556478 8.293556 7.862318 8.651158 35 H 6.254625 4.670133 7.192386 5.859882 7.028212 36 H 7.706294 6.351235 8.763598 7.593655 8.719452 37 H 6.540813 5.517285 7.632636 6.772089 7.738319 38 H 6.935341 5.327443 7.797731 6.402705 7.570103 39 H 8.812969 7.053323 9.703388 8.130305 9.404403 40 H 11.149511 10.261405 12.389635 11.593490 12.598818 41 H 11.224029 9.516272 12.161630 10.597846 11.881634 42 H 9.152950 8.578573 10.278504 9.768771 10.564592 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584308 8.219610 10.304751 9.043061 10.060160 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381648 3.252017 0.000000 34 H 10.014255 2.606447 1.778893 0.000000 35 H 8.269182 3.059450 4.266032 4.749277 0.000000 36 H 9.998182 2.496876 4.716632 4.527124 1.776036 37 H 9.046013 2.473907 4.854754 4.877652 1.774137 38 H 8.739865 4.034339 2.600868 3.460905 3.492482 39 H 10.554828 4.319098 4.530184 4.581186 3.546100 40 H 13.957620 4.494127 6.149624 4.650798 6.438536 41 H 13.028019 5.806059 6.602122 6.116136 5.556532 42 H 11.839135 4.914936 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667332 5.397663 5.926733 44 H 11.043188 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844875 5.869326 7.053048 6.735457 46 H 4.596604 5.573738 4.579930 6.083580 3.784434 47 H 2.676157 8.956406 7.686173 9.113830 8.220996 48 H 2.676175 8.048881 6.773262 8.408189 6.060860 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357815 4.701334 43 H 6.815380 5.592315 6.667694 8.347306 9.354731 44 H 7.266266 8.338895 3.663048 4.661384 7.154446 45 H 8.031104 6.780930 7.434413 9.307910 11.178500 46 H 5.501860 4.871572 4.463168 6.051689 9.516070 47 H 9.757552 8.561735 8.811071 10.753982 13.285797 48 H 7.827113 7.163611 6.518336 8.116609 11.943076 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610415 0.000000 44 H 5.807392 4.167790 9.291551 0.000000 45 H 11.655227 9.150281 2.249894 10.011693 0.000000 46 H 8.507535 8.072163 4.798738 7.528701 4.298429 47 H 13.207478 11.062046 4.700783 11.199798 2.451540 48 H 10.549792 10.209399 6.348171 9.062045 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360444593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 907. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3364 2815. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003140 -0.000002105 2 9 0.000000313 -0.000002329 -0.000000754 3 9 -0.000000160 0.000001407 -0.000000203 4 8 -0.000000198 0.000001479 0.000000599 5 7 -0.000000041 -0.000001027 0.000003011 6 7 0.000000071 -0.000000241 -0.000001366 7 7 -0.000000151 0.000000370 0.000003708 8 7 -0.000000069 -0.000001178 0.000005324 9 7 -0.000000300 0.000002442 -0.000000033 10 6 -0.000000007 0.000000075 0.000000096 11 6 0.000000115 -0.000000393 -0.000001684 12 6 0.000000127 -0.000001386 0.000001316 13 6 -0.000000054 0.000000418 0.000000007 14 6 -0.000000018 0.000001098 -0.000002861 15 6 0.000000213 -0.000001060 -0.000001662 16 6 0.000000103 -0.000000787 -0.000000402 17 6 -0.000000257 0.000001986 0.000000336 18 6 0.000000186 -0.000001193 -0.000001487 19 6 0.000000082 -0.000000493 -0.000000486 20 6 -0.000000291 0.000002343 0.000000278 21 6 0.000000059 -0.000001844 0.000003837 22 6 0.000000414 -0.000002818 -0.000001850 23 6 -0.000000134 0.000001087 -0.000000132 24 6 0.000000109 -0.000000434 -0.000001177 25 6 -0.000000234 0.000000271 0.000005129 26 6 0.000000217 -0.000001340 -0.000001280 27 6 -0.000000119 0.000001229 -0.000000763 28 6 0.000000107 -0.000000604 -0.000000995 29 6 -0.000000227 0.000001970 -0.000000450 30 6 -0.000000106 0.000001067 -0.000000597 31 6 -0.000000202 0.000001833 -0.000000281 32 1 0.000000245 -0.000001355 -0.000002128 33 1 0.000000129 -0.000001494 0.000001434 34 1 0.000000271 -0.000002507 0.000000883 35 1 -0.000000160 0.000002070 -0.000002442 36 1 -0.000000077 0.000001574 -0.000002910 37 1 0.000000072 0.000000725 -0.000004106 38 1 -0.000000262 0.000001544 0.000001813 39 1 -0.000000383 0.000002945 0.000000654 40 1 0.000000211 -0.000001466 -0.000000813 41 1 -0.000000456 0.000003566 0.000000542 42 1 0.000000247 -0.000003037 0.000003429 43 1 0.000000546 -0.000003810 -0.000002018 44 1 -0.000000382 0.000001191 0.000006085 45 1 0.000000382 -0.000002631 -0.000001625 46 1 -0.000000207 0.000001927 -0.000000645 47 1 0.000000207 -0.000001316 -0.000001100 48 1 -0.000000392 0.000003268 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000013 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= -1.82D-11 DEPred=-3.23D-11 R= 5.62D-01 Trust test= 5.62D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 ITU= 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-3.54530200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74204 0.25796 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.519261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715030 2.562899 2 9 0 -3.569146 -1.141908 1.732306 3 9 0 -7.010466 -1.112028 -1.437636 4 8 0 -0.873479 0.289548 -1.258814 5 7 0 -2.130172 2.040752 0.730061 6 7 0 1.550135 -1.017923 0.230139 7 7 0 -1.822785 2.742874 -0.383006 8 7 0 -3.484088 3.761732 0.750066 9 7 0 8.660258 0.931208 -1.670434 10 6 0 -1.561193 -0.210088 -0.138942 11 6 0 -0.886808 -1.562547 0.256354 12 6 0 -1.437749 0.801622 1.025194 13 6 0 -3.038174 -0.457742 -0.476161 14 6 0 -0.805403 -2.514178 -0.940399 15 6 0 0.478309 -1.383651 0.866428 16 6 0 -3.968969 -0.907084 0.462160 17 6 0 -3.519360 -0.243068 -1.770075 18 6 0 2.652043 -0.968848 1.055475 19 6 0 -5.304212 -1.134364 0.171250 20 6 0 -4.851052 -0.457106 -2.113412 21 6 0 -3.121555 2.659952 1.389465 22 6 0 2.404127 -1.316488 2.361223 23 6 0 -5.722501 -0.899727 -1.130327 24 6 0 3.948670 -0.565585 0.491672 25 6 0 -2.665014 3.762551 -0.327518 26 6 0 5.114071 -0.524528 1.273166 27 6 0 4.033050 -0.210026 -0.863120 28 6 0 6.325893 -0.140855 0.723267 29 6 0 5.239929 0.175285 -1.424899 30 6 0 6.396346 0.212331 -0.632995 31 6 0 7.644095 0.608527 -1.204832 32 1 0 -1.527236 -2.012063 1.021178 33 1 0 -0.379696 1.026516 1.181844 34 1 0 -1.858875 0.401608 1.947339 35 1 0 -0.152150 -2.101148 -1.710384 36 1 0 -1.796909 -2.678383 -1.369989 37 1 0 -0.404146 -3.480191 -0.623048 38 1 0 -1.071876 1.244859 -1.315701 39 1 0 -2.815575 0.094703 -2.522314 40 1 0 -5.989140 -1.481734 0.935482 41 1 0 -5.210965 -0.286968 -3.121831 42 1 0 -3.534990 2.283522 2.314801 43 1 0 3.087242 -1.361425 3.197297 44 1 0 -2.679254 4.528703 -1.090688 45 1 0 5.081650 -0.795569 2.323134 46 1 0 3.134224 -0.240225 -1.468385 47 1 0 7.219897 -0.113340 1.336975 48 1 0 5.293188 0.448341 -2.473489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611300 4.273462 6.297539 0.000000 5 N 5.076289 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336564 8.722054 3.130554 4.811452 7 N 5.931082 4.755612 6.548629 2.772549 1.351436 8 N 7.156866 5.001771 6.401165 4.786120 2.189808 9 N 9.352730 12.862144 15.805081 9.564167 11.109763 10 C 3.861725 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672941 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082248 6.380915 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229517 1.352136 3.591926 3.738413 3.484634 17 C 6.259457 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659785 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405257 4.111178 2.355560 4.136293 4.661311 21 C 5.959637 3.843438 6.110970 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140692 5.872956 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641261 11.141072 5.200824 6.618318 25 C 7.073214 5.395743 6.623959 4.017295 2.090244 26 C 4.702502 8.717237 12.437765 6.551671 7.704199 27 C 4.977128 8.086904 11.095175 4.947744 6.752002 28 C 6.077593 9.996603 13.545152 7.479629 8.732955 29 C 6.294650 9.450012 12.317853 6.116731 7.902038 30 C 6.767109 10.331488 13.496073 7.297121 8.826243 31 C 8.191692 11.722950 14.757054 8.523715 10.066349 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271511 3.895851 7.443262 2.596874 2.072908 34 H 3.416527 2.313808 6.347286 3.356036 2.059651 35 H 4.384798 4.944504 6.934642 2.537648 5.198430 36 H 4.784306 3.889192 5.444192 3.110257 5.176052 37 H 3.821173 4.586119 7.065070 3.851676 5.940613 38 H 5.208536 4.606881 6.390354 0.977352 2.436919 39 H 6.469768 4.494314 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454047 42 H 5.867128 3.474772 6.139175 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186271 6.699513 44 H 8.006394 6.396641 7.120226 4.610805 3.131536 45 H 4.433269 8.677862 12.667391 7.033590 7.911572 46 H 4.909593 7.482822 10.182128 4.047995 6.144094 47 H 6.775664 10.845168 14.532690 8.509005 9.614169 48 H 7.118506 9.937734 12.445386 6.287164 8.240436 6 7 8 9 10 6 N 0.000000 7 N 5.088824 0.000000 8 N 6.961237 2.254297 0.000000 9 N 7.613483 10.716053 12.702591 0.000000 10 C 3.235611 2.974555 4.501468 10.398369 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587521 2.428937 3.609078 10.452413 1.547258 13 C 4.676028 3.424878 4.416609 11.840978 1.535096 14 C 3.026136 5.383525 7.029941 10.099622 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525090 4.317707 4.702748 12.939267 2.577695 17 C 5.504638 3.703805 4.731889 12.236500 2.548745 18 C 1.377602 5.989173 7.753951 6.865817 4.444514 19 C 6.855590 5.240278 5.255439 14.236039 3.867906 20 C 6.839733 4.733347 5.278891 13.589670 3.844831 21 C 6.057680 2.198940 1.324455 12.294822 3.606645 22 C 2.315159 6.471166 7.940731 7.774674 4.816504 23 C 7.399735 5.388396 5.502324 14.508886 4.333005 24 C 2.454787 6.709743 8.604553 5.395753 5.557215 25 C 6.397765 1.323696 1.353540 11.750817 4.127450 26 C 3.746062 7.844666 9.621538 4.833155 6.830232 27 C 2.830685 6.575783 8.653588 4.833759 5.640921 28 C 4.880603 8.714395 10.557776 3.511179 7.934376 29 C 4.216334 7.586829 9.679956 3.511461 6.932349 30 C 5.073883 8.603502 10.589338 2.591979 7.984044 31 C 6.468448 9.739232 11.730336 1.163398 9.302880 32 H 3.329305 4.966739 6.102415 10.940413 2.143396 33 H 2.968117 2.734437 4.159938 9.479733 2.160925 34 H 4.072492 3.303534 3.919849 11.136467 2.194391 35 H 2.799425 5.293156 7.178369 9.319619 2.833892 36 H 4.064510 5.510429 6.986866 11.066695 2.768307 37 H 3.257286 6.387229 7.988550 10.135130 3.502384 38 H 3.792723 1.917767 4.052260 9.743646 1.934182 39 H 5.279522 3.546136 4.960089 11.537771 2.710504 40 H 7.586390 6.078177 5.814087 15.073750 4.730559 41 H 7.581719 5.306681 5.862223 14.000047 4.714273 42 H 6.411229 3.228129 2.153158 12.900966 4.016817 43 H 3.359274 7.332953 8.684357 7.746579 5.836438 44 H 7.099110 2.103221 2.150437 11.910608 4.961050 45 H 4.111164 8.216751 9.829313 5.633541 7.108584 46 H 2.449314 5.886328 8.046070 5.652444 4.880089 47 H 5.847183 9.637758 11.398945 3.494314 8.904787 48 H 4.844582 7.763508 9.920204 3.495027 7.270913 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582778 7.054382 5.333765 3.585119 25 C 5.644430 3.478952 4.239365 6.575037 6.147307 26 C 6.174297 6.689283 8.338087 6.625613 4.732210 27 C 5.223747 5.875270 7.086134 5.359637 4.123701 28 C 7.366293 7.826466 9.445888 7.697781 5.979906 29 C 6.586621 7.140493 8.356303 6.634304 5.509399 30 C 7.548872 8.029315 9.459585 7.706720 6.310197 31 C 8.923280 9.353619 10.760053 9.011949 7.720581 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608565 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465560 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036973 7.289450 6.982580 45 H 6.362572 6.836537 8.595447 6.947061 4.864009 46 H 4.570773 5.310963 6.255423 4.579333 3.716539 47 H 8.305818 8.711441 10.422768 8.680777 6.876344 48 H 7.048976 7.594149 8.615213 6.951237 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309114 6.827457 4.543664 4.997735 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809673 1.470285 9.275883 9.177872 25 C 4.912166 4.342334 7.250510 5.585152 5.076779 26 C 9.127195 9.158420 2.511253 10.494129 10.525072 27 C 8.140918 7.606744 2.482740 9.439745 8.975051 28 C 10.326639 10.156585 3.780623 11.685510 11.535635 29 C 9.462362 8.776064 3.762772 10.744384 10.134193 30 C 10.482948 9.991074 4.273865 11.805231 11.364143 31 C 11.829589 11.210149 5.702428 13.137349 12.573376 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631651 5.471888 5.749162 34 H 2.893255 4.122133 4.798119 4.169419 5.116661 35 H 4.551246 3.846314 4.098240 5.569467 4.994496 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636723 4.297043 5.490398 5.579893 38 H 4.023032 2.900096 4.938678 5.077833 4.220805 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102337 4.405327 5.371418 43 H 7.581392 8.341025 2.220567 8.923286 9.593641 44 H 5.798489 4.892560 7.953100 6.368141 5.533621 45 H 9.240636 9.541331 2.745902 10.611858 10.883753 46 H 7.391012 6.660421 2.670817 8.642633 8.014221 47 H 11.251046 11.180440 4.655795 12.619616 12.559107 48 H 9.810339 8.867572 4.630082 11.036507 10.190932 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822928 2.538639 9.811935 0.000000 25 C 2.090977 7.663038 5.632900 7.946360 0.000000 26 C 8.830627 3.025701 11.106252 1.403773 9.025264 27 C 8.031144 3.778099 9.783550 1.403212 7.805914 28 C 9.876367 4.409678 12.213742 2.425948 9.857846 29 C 9.165622 4.960028 11.018951 2.426825 8.749905 30 C 10.033526 5.219238 12.179921 2.803774 9.736818 31 C 11.262235 6.624175 13.451627 4.232355 10.816435 32 H 4.950274 4.211313 4.844224 5.688429 6.038185 33 H 3.198282 3.824954 6.132055 4.663247 3.871271 34 H 2.646829 4.614795 5.108141 6.064817 4.137726 35 H 6.410500 4.871163 5.727887 4.901400 6.527616 36 H 6.153625 5.781471 4.316402 6.398545 6.582248 37 H 7.009699 4.633993 5.933045 5.355795 7.593167 38 H 3.677172 5.671231 5.124639 5.634730 3.139007 39 H 4.687872 7.285992 3.372942 7.434722 4.277021 40 H 5.057936 8.515103 2.162728 9.989813 6.336207 41 H 5.779426 9.439990 2.145514 9.850580 5.539734 42 H 1.081145 6.945166 5.175634 8.212574 3.150593 43 H 7.615044 1.080595 9.826142 2.948869 8.471593 44 H 3.136721 8.480725 6.223405 8.507937 1.081489 45 H 8.950136 2.727991 11.343144 2.165823 9.370870 46 H 7.464122 4.044414 8.887677 2.147325 7.138274 47 H 10.706985 5.068361 13.198926 3.408810 10.747303 48 H 9.519534 5.902181 11.178854 3.409979 8.883814 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709252 5.018290 6.821875 6.252990 7.061961 34 H 7.066414 6.556489 8.293554 7.862329 8.651163 35 H 6.254628 4.670128 7.192388 5.859877 7.028211 36 H 7.706296 6.351230 8.763600 7.593650 8.719451 37 H 6.540817 5.517275 7.632638 6.772079 7.738315 38 H 6.935337 5.327456 7.797729 6.402718 7.570109 39 H 8.812967 7.053328 9.703387 8.130311 9.404406 40 H 11.149510 10.261409 12.389635 11.593494 12.598820 41 H 11.224027 9.516275 12.161629 10.597850 11.881636 42 H 9.152945 8.578589 10.278502 9.768788 10.564600 43 H 2.917313 4.325189 4.254349 5.325433 5.300757 44 H 9.584302 8.219632 10.304750 9.043086 10.060172 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381656 3.252018 0.000000 34 H 10.014261 2.606446 1.778893 0.000000 35 H 8.269180 3.059450 4.266033 4.749277 0.000000 36 H 9.998180 2.496876 4.716632 4.527124 1.776036 37 H 9.046008 2.473907 4.854754 4.877652 1.774137 38 H 8.739872 4.034339 2.600868 3.460905 3.492482 39 H 10.554831 4.319099 4.530184 4.581186 3.546100 40 H 13.957623 4.494127 6.149624 4.650799 6.438536 41 H 13.028022 5.806060 6.602121 6.116136 5.556531 42 H 11.839146 4.914935 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667330 5.397661 5.926734 44 H 11.043203 6.969127 4.766307 5.189946 7.122162 45 H 4.580846 6.844876 5.869313 7.053037 6.735463 46 H 4.596604 5.573738 4.579955 6.083597 3.784422 47 H 2.676157 8.956406 7.686167 9.113825 8.221000 48 H 2.676175 8.048880 6.773283 8.408204 6.060852 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171047 4.711907 2.412314 0.000000 40 H 4.931731 6.133108 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420211 7.187040 4.508469 5.357814 4.701333 43 H 6.815381 5.592316 6.667693 8.347305 9.354731 44 H 7.266266 8.338896 3.663048 4.661383 7.154444 45 H 8.031110 6.780940 7.434403 9.307906 11.178497 46 H 5.501852 4.871554 4.463190 6.051698 9.516076 47 H 9.757555 8.561741 8.811067 10.753980 13.285796 48 H 7.827106 7.163596 6.518355 8.116617 11.943082 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807391 4.167790 9.291549 0.000000 45 H 11.655224 9.150265 2.249893 10.011677 0.000000 46 H 8.507541 8.072188 4.798739 7.528735 4.298429 47 H 13.207476 11.062038 4.700782 11.199790 2.451540 48 H 10.549798 10.209424 6.348171 9.062081 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359337447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1461 482. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3248 564. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003178 -0.000002121 2 9 0.000000310 -0.000002321 -0.000000767 3 9 -0.000000163 0.000001407 -0.000000204 4 8 -0.000000195 0.000001465 0.000000591 5 7 -0.000000237 -0.000001002 0.000003207 6 7 0.000000013 -0.000000251 -0.000001392 7 7 -0.000000006 0.000000372 0.000003574 8 7 -0.000000031 -0.000001324 0.000005499 9 7 -0.000000256 0.000002465 -0.000000057 10 6 -0.000000003 0.000000075 0.000000079 11 6 0.000000110 -0.000000401 -0.000001671 12 6 0.000000163 -0.000001427 0.000001316 13 6 -0.000000081 0.000000415 0.000000012 14 6 -0.000000014 0.000001104 -0.000002865 15 6 0.000000248 -0.000001022 -0.000001661 16 6 0.000000099 -0.000000787 -0.000000413 17 6 -0.000000240 0.000001981 0.000000347 18 6 0.000000131 -0.000001229 -0.000001519 19 6 0.000000119 -0.000000489 -0.000000449 20 6 -0.000000265 0.000002352 0.000000260 21 6 0.000000038 -0.000001775 0.000003792 22 6 0.000000390 -0.000002810 -0.000001761 23 6 -0.000000171 0.000001082 -0.000000133 24 6 0.000000141 -0.000000421 -0.000001218 25 6 -0.000000295 0.000000313 0.000005073 26 6 0.000000300 -0.000001357 -0.000001228 27 6 -0.000000073 0.000001280 -0.000000850 28 6 0.000000144 -0.000000585 -0.000001138 29 6 -0.000000108 0.000001997 -0.000000352 30 6 -0.000000038 0.000001107 -0.000000686 31 6 -0.000000485 0.000001736 -0.000000138 32 1 0.000000247 -0.000001349 -0.000002134 33 1 0.000000130 -0.000001486 0.000001434 34 1 0.000000272 -0.000002495 0.000000873 35 1 -0.000000164 0.000002066 -0.000002438 36 1 -0.000000069 0.000001577 -0.000002905 37 1 0.000000069 0.000000728 -0.000004105 38 1 -0.000000260 0.000001548 0.000001807 39 1 -0.000000385 0.000002938 0.000000658 40 1 0.000000204 -0.000001462 -0.000000816 41 1 -0.000000462 0.000003563 0.000000534 42 1 0.000000291 -0.000003012 0.000003347 43 1 0.000000558 -0.000003805 -0.000002010 44 1 -0.000000371 0.000001200 0.000006062 45 1 0.000000379 -0.000002663 -0.000001626 46 1 -0.000000223 0.000001947 -0.000000626 47 1 0.000000188 -0.000001349 -0.000001097 48 1 -0.000000421 0.000003283 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000042 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= -1.91D-11 DEPred=-2.52D-12 R= 7.58D+00 Trust test= 7.58D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 ITU= 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.66545958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27351 0.72649 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 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-0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.498793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715031 2.562900 2 9 0 -3.569146 -1.141905 1.732307 3 9 0 -7.010466 -1.112028 -1.437634 4 8 0 -0.873479 0.289545 -1.258815 5 7 0 -2.130171 2.040752 0.730058 6 7 0 1.550135 -1.017923 0.230140 7 7 0 -1.822783 2.742873 -0.383010 8 7 0 -3.484085 3.761733 0.750061 9 7 0 8.660255 0.931213 -1.670433 10 6 0 -1.561193 -0.210089 -0.138942 11 6 0 -0.886808 -1.562548 0.256356 12 6 0 -1.437748 0.801623 1.025192 13 6 0 -3.038174 -0.457743 -0.476161 14 6 0 -0.805403 -2.514180 -0.940396 15 6 0 0.478309 -1.383651 0.866430 16 6 0 -3.968969 -0.907083 0.462161 17 6 0 -3.519360 -0.243071 -1.770075 18 6 0 2.652042 -0.968849 1.055476 19 6 0 -5.304213 -1.134363 0.171251 20 6 0 -4.851052 -0.457108 -2.113412 21 6 0 -3.121553 2.659954 1.389462 22 6 0 2.404127 -1.316488 2.361224 23 6 0 -5.722501 -0.899727 -1.130325 24 6 0 3.948669 -0.565585 0.491673 25 6 0 -2.665011 3.762551 -0.327523 26 6 0 5.114073 -0.524539 1.273163 27 6 0 4.033046 -0.210013 -0.863116 28 6 0 6.325895 -0.140865 0.723264 29 6 0 5.239925 0.175299 -1.424895 30 6 0 6.396345 0.212334 -0.632994 31 6 0 7.644093 0.608531 -1.204831 32 1 0 -1.527237 -2.012062 1.021180 33 1 0 -0.379695 1.026516 1.181842 34 1 0 -1.858874 0.401610 1.947338 35 1 0 -0.152150 -2.101151 -1.710381 36 1 0 -1.796909 -2.678386 -1.369987 37 1 0 -0.404147 -3.480193 -0.623044 38 1 0 -1.071875 1.244856 -1.315703 39 1 0 -2.815575 0.094698 -2.522315 40 1 0 -5.989141 -1.481732 0.935484 41 1 0 -5.210965 -0.286972 -3.121831 42 1 0 -3.534988 2.283525 2.314798 43 1 0 3.087241 -1.361424 3.197299 44 1 0 -2.679251 4.528701 -1.090694 45 1 0 5.081655 -0.795592 2.323129 46 1 0 3.134219 -0.240203 -1.468379 47 1 0 7.219901 -0.113360 1.336970 48 1 0 5.293181 0.448366 -2.473483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611301 4.273462 6.297539 0.000000 5 N 5.076290 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811451 7 N 5.931084 4.755612 6.548629 2.772549 1.351437 8 N 7.156867 5.001770 6.401166 4.786120 2.189808 9 N 9.352730 12.862142 15.805079 9.564165 11.109758 10 C 3.861726 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672942 2.969876 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082249 6.380915 2.822570 5.029199 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659784 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959639 3.843438 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140693 5.872957 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641260 11.141072 5.200824 6.618317 25 C 7.073216 5.395743 6.623960 4.017295 2.090244 26 C 4.702502 8.717238 12.437766 6.551673 7.704204 27 C 4.977128 8.086901 11.095173 4.947739 6.751991 28 C 6.077594 9.996603 13.545153 7.479630 8.732958 29 C 6.294650 9.450009 12.317851 6.116726 7.902028 30 C 6.767109 10.331486 13.496072 7.297119 8.826239 31 C 8.191692 11.722948 14.757053 8.523713 10.066344 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271513 3.895851 7.443262 2.596874 2.072908 34 H 3.416528 2.313808 6.347286 3.356036 2.059651 35 H 4.384797 4.944504 6.934642 2.537648 5.198430 36 H 4.784305 3.889193 5.444192 3.110256 5.176052 37 H 3.821171 4.586119 7.065070 3.851675 5.940613 38 H 5.208537 4.606881 6.390355 0.977352 2.436920 39 H 6.469768 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454048 42 H 5.867130 3.474771 6.139176 4.881629 2.131631 43 H 2.446142 6.819229 11.113438 6.186272 6.699513 44 H 8.006396 6.396641 7.120226 4.610805 3.131536 45 H 4.433270 8.677865 12.667393 7.033595 7.911583 46 H 4.909593 7.482817 10.182124 4.047986 6.144077 47 H 6.775665 10.845170 14.532691 8.509008 9.614176 48 H 7.118506 9.937729 12.445383 6.287156 8.240420 6 7 8 9 10 6 N 0.000000 7 N 5.088822 0.000000 8 N 6.961236 2.254297 0.000000 9 N 7.613483 10.716047 12.702584 0.000000 10 C 3.235611 2.974555 4.501468 10.398367 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587520 2.428937 3.609078 10.452409 1.547258 13 C 4.676028 3.424878 4.416609 11.840976 1.535096 14 C 3.026136 5.383526 7.029942 10.099623 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525090 4.317707 4.702748 12.939265 2.577695 17 C 5.504638 3.703806 4.731890 12.236498 2.548745 18 C 1.377602 5.989172 7.753951 6.865817 4.444514 19 C 6.855589 5.240278 5.255439 14.236037 3.867906 20 C 6.839733 4.733348 5.278892 13.589669 3.844831 21 C 6.057679 2.198940 1.324454 12.294816 3.606645 22 C 2.315159 6.471167 7.940732 7.774674 4.816504 23 C 7.399734 5.388396 5.502324 14.508885 4.333005 24 C 2.454787 6.709741 8.604550 5.395753 5.557214 25 C 6.397763 1.323696 1.353540 11.750810 4.127450 26 C 3.746062 7.844671 9.621543 4.833155 6.830234 27 C 2.830685 6.575771 8.653576 4.833759 5.640916 28 C 4.880603 8.714398 10.557780 3.511179 7.934377 29 C 4.216334 7.586817 9.679943 3.511461 6.932344 30 C 5.073883 8.603498 10.589333 2.591979 7.984042 31 C 6.468448 9.739227 11.730330 1.163398 9.302878 32 H 3.329305 4.966739 6.102415 10.940413 2.143396 33 H 2.968116 2.734437 4.159938 9.479729 2.160925 34 H 4.072491 3.303534 3.919849 11.136464 2.194391 35 H 2.799425 5.293156 7.178370 9.319619 2.833892 36 H 4.064510 5.510429 6.986866 11.066696 2.768307 37 H 3.257287 6.387229 7.988551 10.135133 3.502384 38 H 3.792722 1.917767 4.052260 9.743643 1.934182 39 H 5.279522 3.546136 4.960090 11.537769 2.710504 40 H 7.586389 6.078178 5.814087 15.073749 4.730559 41 H 7.581719 5.306682 5.862224 14.000045 4.714273 42 H 6.411227 3.228129 2.153158 12.900960 4.016817 43 H 3.359274 7.332954 8.684357 7.746579 5.836439 44 H 7.099109 2.103221 2.150437 11.910601 4.961050 45 H 4.111163 8.216762 9.829326 5.633541 7.108588 46 H 2.449314 5.886309 8.046050 5.652444 4.880082 47 H 5.847183 9.637766 11.398953 3.494314 8.904789 48 H 4.844582 7.763491 9.920184 3.495027 7.270907 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582776 7.054382 5.333765 3.585119 25 C 5.644430 3.478952 4.239365 6.575037 6.147307 26 C 6.174296 6.689287 8.338089 6.625611 4.732210 27 C 5.223747 5.875262 7.086131 5.359641 4.123701 28 C 7.366293 7.826468 9.445888 7.697779 5.979906 29 C 6.586621 7.140485 8.356300 6.634307 5.509399 30 C 7.548872 8.029312 9.459584 7.706721 6.310197 31 C 8.923280 9.353615 10.760052 9.011950 7.720581 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768076 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951643 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626056 43 H 4.947996 5.465561 7.199420 5.796728 3.498568 44 H 6.490817 4.461997 5.036973 7.289450 6.982580 45 H 6.362572 6.836545 8.595451 6.947057 4.864009 46 H 4.570772 5.310949 6.255417 4.579340 3.716539 47 H 8.305817 8.711446 10.422770 8.680774 6.876344 48 H 7.048976 7.594138 8.615207 6.951242 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827456 4.543664 4.997736 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925054 7.809672 1.470285 9.275883 9.177872 25 C 4.912166 4.342334 7.250510 5.585152 5.076780 26 C 9.127196 9.158422 2.511253 10.494130 10.525073 27 C 8.140915 7.606741 2.482740 9.439742 8.975049 28 C 10.326639 10.156586 3.780624 11.685511 11.535636 29 C 9.462359 8.776061 3.762772 10.744381 10.134190 30 C 10.482947 9.991073 4.273865 11.805229 11.364142 31 C 11.829587 11.210147 5.702428 13.137347 12.573375 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631650 5.471888 5.749162 34 H 2.893255 4.122134 4.798118 4.169419 5.116661 35 H 4.551247 3.846314 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636722 4.297043 5.490398 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102336 4.405328 5.371419 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798489 4.892560 7.953099 6.368141 5.533622 45 H 9.240639 9.541334 2.745902 10.611860 10.883755 46 H 7.391007 6.660416 2.670817 8.642629 8.014217 47 H 11.251048 11.180441 4.655795 12.619618 12.559108 48 H 9.810334 8.867567 4.630082 11.036503 10.190928 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822926 2.538639 9.811935 0.000000 25 C 2.090977 7.663038 5.632901 7.946358 0.000000 26 C 8.830632 3.025701 11.106253 1.403773 9.025270 27 C 8.031133 3.778099 9.783548 1.403212 7.805901 28 C 9.876370 4.409679 12.213743 2.425948 9.857850 29 C 9.165611 4.960028 11.018949 2.426825 8.749892 30 C 10.033521 5.219238 12.179920 2.803774 9.736813 31 C 11.262230 6.624175 13.451625 4.232355 10.816429 32 H 4.950274 4.211313 4.844224 5.688429 6.038185 33 H 3.198282 3.824954 6.132055 4.663245 3.871271 34 H 2.646829 4.614795 5.108141 6.064815 4.137726 35 H 6.410500 4.871162 5.727888 4.901400 6.527616 36 H 6.153625 5.781471 4.316403 6.398545 6.582248 37 H 7.009699 4.633992 5.933045 5.355796 7.593167 38 H 3.677172 5.671232 5.124639 5.634729 3.139008 39 H 4.687873 7.285992 3.372942 7.434722 4.277022 40 H 5.057936 8.515103 2.162728 9.989813 6.336207 41 H 5.779427 9.439990 2.145514 9.850580 5.539735 42 H 1.081145 6.945167 5.175634 8.212572 3.150593 43 H 7.615044 1.080595 9.826142 2.948869 8.471594 44 H 3.136721 8.480726 6.223406 8.507935 1.081489 45 H 8.950148 2.727992 11.343146 2.165823 9.370883 46 H 7.464104 4.044414 8.887673 2.147325 7.138253 47 H 10.706993 5.068362 13.198927 3.408810 10.747312 48 H 9.519518 5.902180 11.178850 3.409979 8.883794 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709256 5.018281 6.821878 6.252981 7.061957 34 H 7.066417 6.556482 8.293556 7.862322 8.651160 35 H 6.254626 4.670131 7.192386 5.859880 7.028211 36 H 7.706294 6.351233 8.763599 7.593653 8.719451 37 H 6.540814 5.517282 7.632636 6.772085 7.738317 38 H 6.935340 5.327448 7.797732 6.402710 7.570106 39 H 8.812969 7.053325 9.703388 8.130307 9.404405 40 H 11.149511 10.261406 12.389635 11.593492 12.598819 41 H 11.224029 9.516273 12.161630 10.597848 11.881635 42 H 9.152950 8.578579 10.278505 9.768778 10.564596 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584308 8.219619 10.304754 9.043072 10.060167 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381652 3.252018 0.000000 34 H 10.014258 2.606446 1.778893 0.000000 35 H 8.269181 3.059450 4.266033 4.749277 0.000000 36 H 9.998181 2.496876 4.716632 4.527124 1.776036 37 H 9.046011 2.473907 4.854754 4.877652 1.774137 38 H 8.739868 4.034339 2.600868 3.460905 3.492482 39 H 10.554829 4.319098 4.530184 4.581186 3.546100 40 H 13.957621 4.494127 6.149624 4.650799 6.438536 41 H 13.028020 5.806060 6.602122 6.116137 5.556532 42 H 11.839140 4.914935 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667331 5.397661 5.926734 44 H 11.043196 6.969127 4.766306 5.189946 7.122163 45 H 4.580846 6.844875 5.869323 7.053045 6.735458 46 H 4.596604 5.573738 4.579938 6.083586 3.784430 47 H 2.676157 8.956406 7.686172 9.113829 8.220997 48 H 2.676175 8.048881 6.773270 8.408194 6.060857 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822005 0.000000 39 H 3.171046 4.711906 2.412314 0.000000 40 H 4.931732 6.133108 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420212 7.187039 4.508470 5.357815 4.701333 43 H 6.815381 5.592316 6.667693 8.347305 9.354731 44 H 7.266267 8.338896 3.663049 4.661384 7.154444 45 H 8.031106 6.780932 7.434410 9.307909 11.178500 46 H 5.501858 4.871566 4.463176 6.051692 9.516072 47 H 9.757553 8.561736 8.811071 10.753982 13.285797 48 H 7.827111 7.163606 6.518343 8.116612 11.943078 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807392 4.167790 9.291550 0.000000 45 H 11.655226 9.150277 2.249894 10.011690 0.000000 46 H 8.507537 8.072171 4.798738 7.528713 4.298429 47 H 13.207477 11.062045 4.700783 11.199799 2.451540 48 H 10.549794 10.209408 6.348171 9.062059 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359959981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3196 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003137 -0.000002106 2 9 0.000000315 -0.000002330 -0.000000751 3 9 -0.000000162 0.000001406 -0.000000203 4 8 -0.000000206 0.000001493 0.000000608 5 7 0.000000156 -0.000001081 0.000002820 6 7 0.000000135 -0.000000216 -0.000001356 7 7 -0.000000293 0.000000373 0.000003864 8 7 -0.000000079 -0.000000974 0.000005126 9 7 -0.000000305 0.000002450 -0.000000029 10 6 -0.000000023 0.000000070 0.000000098 11 6 0.000000107 -0.000000367 -0.000001670 12 6 0.000000092 -0.000001316 0.000001314 13 6 -0.000000035 0.000000411 0.000000009 14 6 -0.000000026 0.000001088 -0.000002850 15 6 0.000000151 -0.000001091 -0.000001649 16 6 0.000000116 -0.000000787 -0.000000407 17 6 -0.000000264 0.000001983 0.000000341 18 6 0.000000255 -0.000001191 -0.000001448 19 6 0.000000061 -0.000000490 -0.000000504 20 6 -0.000000316 0.000002334 0.000000291 21 6 0.000000102 -0.000001923 0.000003861 22 6 0.000000427 -0.000002802 -0.000001927 23 6 -0.000000102 0.000001097 -0.000000142 24 6 0.000000068 -0.000000455 -0.000001141 25 6 -0.000000221 0.000000198 0.000005189 26 6 0.000000171 -0.000001348 -0.000001330 27 6 -0.000000150 0.000001215 -0.000000687 28 6 0.000000105 -0.000000630 -0.000000948 29 6 -0.000000273 0.000001985 -0.000000498 30 6 -0.000000128 0.000001044 -0.000000529 31 6 -0.000000098 0.000001861 -0.000000336 32 1 0.000000249 -0.000001357 -0.000002135 33 1 0.000000120 -0.000001501 0.000001437 34 1 0.000000268 -0.000002519 0.000000903 35 1 -0.000000148 0.000002077 -0.000002457 36 1 -0.000000081 0.000001574 -0.000002914 37 1 0.000000076 0.000000718 -0.000004107 38 1 -0.000000253 0.000001541 0.000001803 39 1 -0.000000383 0.000002944 0.000000652 40 1 0.000000210 -0.000001465 -0.000000809 41 1 -0.000000451 0.000003565 0.000000547 42 1 0.000000197 -0.000003074 0.000003534 43 1 0.000000530 -0.000003812 -0.000002032 44 1 -0.000000388 0.000001174 0.000006110 45 1 0.000000392 -0.000002632 -0.000001624 46 1 -0.000000208 0.000001933 -0.000000659 47 1 0.000000208 -0.000001315 -0.000001109 48 1 -0.000000385 0.000003279 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006110 RMS 0.000001648 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 0.000000021 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= -2.73D-11 DEPred=-5.50D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 ITU= 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.42251671D-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: 0.96823 0.03177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 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0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.695082D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715035 2.562899 2 9 0 -3.569146 -1.141905 1.732307 3 9 0 -7.010467 -1.112027 -1.437633 4 8 0 -0.873479 0.289543 -1.258816 5 7 0 -2.130169 2.040752 0.730057 6 7 0 1.550134 -1.017924 0.230141 7 7 0 -1.822780 2.742872 -0.383012 8 7 0 -3.484082 3.761735 0.750059 9 7 0 8.660253 0.931219 -1.670432 10 6 0 -1.561193 -0.210090 -0.138942 11 6 0 -0.886809 -1.562549 0.256356 12 6 0 -1.437748 0.801622 1.025192 13 6 0 -3.038174 -0.457743 -0.476160 14 6 0 -0.805404 -2.514182 -0.940396 15 6 0 0.478309 -1.383653 0.866429 16 6 0 -3.968969 -0.907082 0.462161 17 6 0 -3.519361 -0.243071 -1.770074 18 6 0 2.652042 -0.968850 1.055476 19 6 0 -5.304213 -1.134362 0.171252 20 6 0 -4.851053 -0.457108 -2.113411 21 6 0 -3.121551 2.659955 1.389460 22 6 0 2.404127 -1.316491 2.361224 23 6 0 -5.722502 -0.899726 -1.130324 24 6 0 3.948669 -0.565585 0.491673 25 6 0 -2.665008 3.762551 -0.327525 26 6 0 5.114072 -0.524539 1.273163 27 6 0 4.033045 -0.210012 -0.863115 28 6 0 6.325894 -0.140864 0.723265 29 6 0 5.239923 0.175301 -1.424894 30 6 0 6.396343 0.212337 -0.632994 31 6 0 7.644091 0.608535 -1.204830 32 1 0 -1.527237 -2.012063 1.021180 33 1 0 -0.379694 1.026514 1.181841 34 1 0 -1.858874 0.401610 1.947337 35 1 0 -0.152150 -2.101153 -1.710381 36 1 0 -1.796910 -2.678386 -1.369986 37 1 0 -0.404149 -3.480195 -0.623044 38 1 0 -1.071874 1.244855 -1.315704 39 1 0 -2.815575 0.094698 -2.522314 40 1 0 -5.989141 -1.481730 0.935485 41 1 0 -5.210966 -0.286971 -3.121830 42 1 0 -3.534986 2.283528 2.314797 43 1 0 3.087242 -1.361429 3.197298 44 1 0 -2.679246 4.528701 -1.090696 45 1 0 5.081654 -0.795592 2.323129 46 1 0 3.134218 -0.240203 -1.468378 47 1 0 7.219900 -0.113358 1.336970 48 1 0 5.293180 0.448368 -2.473482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076292 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811449 7 N 5.931085 4.755613 6.548630 2.772549 1.351436 8 N 7.156869 5.001772 6.401167 4.786119 2.189809 9 N 9.352730 12.862141 15.805079 9.564163 11.109753 10 C 3.861727 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672944 2.969877 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979989 4.401000 5.659783 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959641 3.843439 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140694 5.872957 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641260 11.141071 5.200823 6.618314 25 C 7.073217 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717237 12.437766 6.551673 7.704201 27 C 4.977128 8.086900 11.095173 4.947738 6.751988 28 C 6.077594 9.996602 13.545153 7.479630 8.732954 29 C 6.294650 9.450008 12.317850 6.116724 7.902024 30 C 6.767109 10.331485 13.496071 7.297118 8.826235 31 C 8.191692 11.722947 14.757053 8.523712 10.066339 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271515 3.895851 7.443262 2.596874 2.072908 34 H 3.416530 2.313808 6.347286 3.356036 2.059651 35 H 4.384796 4.944504 6.934643 2.537648 5.198430 36 H 4.784305 3.889193 5.444192 3.110256 5.176052 37 H 3.821170 4.586119 7.065070 3.851675 5.940613 38 H 5.208538 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454047 42 H 5.867133 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186272 6.699514 44 H 8.006397 6.396643 7.120228 4.610804 3.131536 45 H 4.433270 8.677865 12.667393 7.033595 7.911581 46 H 4.909593 7.482816 10.182124 4.047984 6.144073 47 H 6.775665 10.845169 14.532691 8.509007 9.614173 48 H 7.118506 9.937728 12.445382 6.287155 8.240416 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613483 10.716041 12.702577 0.000000 10 C 3.235610 2.974555 4.501468 10.398365 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587519 2.428937 3.609078 10.452407 1.547258 13 C 4.676028 3.424878 4.416610 11.840975 1.535096 14 C 3.026137 5.383525 7.029942 10.099624 2.553896 15 C 1.299012 4.887158 6.495313 8.873473 2.558826 16 C 5.525090 4.317708 4.702750 12.939264 2.577695 17 C 5.504638 3.703806 4.731890 12.236498 2.548745 18 C 1.377602 5.989170 7.753949 6.865817 4.444514 19 C 6.855589 5.240279 5.255441 14.236037 3.867906 20 C 6.839733 4.733348 5.278892 13.589668 3.844831 21 C 6.057677 2.198939 1.324455 12.294811 3.606645 22 C 2.315159 6.471167 7.940732 7.774675 4.816504 23 C 7.399734 5.388397 5.502325 14.508884 4.333005 24 C 2.454786 6.709738 8.604547 5.395753 5.557214 25 C 6.397761 1.323696 1.353540 11.750803 4.127450 26 C 3.746062 7.844668 9.621540 4.833155 6.830233 27 C 2.830685 6.575767 8.653572 4.833759 5.640915 28 C 4.880603 8.714394 10.557775 3.511179 7.934376 29 C 4.216334 7.586812 9.679938 3.511461 6.932343 30 C 5.073883 8.603493 10.589328 2.591980 7.984041 31 C 6.468448 9.739221 11.730324 1.163398 9.302877 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968114 2.734437 4.159938 9.479726 2.160925 34 H 4.072490 3.303534 3.919849 11.136461 2.194391 35 H 2.799426 5.293155 7.178369 9.319621 2.833892 36 H 4.064511 5.510429 6.986866 11.066697 2.768307 37 H 3.257288 6.387228 7.988551 10.135135 3.502384 38 H 3.792721 1.917767 4.052259 9.743639 1.934183 39 H 5.279522 3.546136 4.960089 11.537769 2.710504 40 H 7.586389 6.078179 5.814089 15.073748 4.730559 41 H 7.581719 5.306682 5.862224 14.000045 4.714273 42 H 6.411226 3.228129 2.153158 12.900956 4.016817 43 H 3.359273 7.332954 8.684358 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910593 4.961050 45 H 4.111163 8.216760 9.829324 5.633541 7.108588 46 H 2.449313 5.886305 8.046046 5.652444 4.880080 47 H 5.847183 9.637761 11.398948 3.494314 8.904788 48 H 4.844582 7.763485 9.920178 3.495027 7.270905 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582775 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689285 8.338088 6.625611 4.732210 27 C 5.223747 5.875260 7.086130 5.359642 4.123701 28 C 7.366293 7.826466 9.445888 7.697780 5.979906 29 C 6.586621 7.140482 8.356299 6.634308 5.509399 30 C 7.548872 8.029310 9.459583 7.706722 6.310197 31 C 8.923280 9.353613 10.760051 9.011951 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870782 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465562 7.199421 5.796727 3.498567 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836544 8.595450 6.947057 4.864009 46 H 4.570772 5.310947 6.255416 4.579341 3.716538 47 H 8.305817 8.711444 10.422769 8.680775 6.876344 48 H 7.048976 7.594135 8.615206 6.951243 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827455 4.543665 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912168 4.342334 7.250508 5.585153 5.076780 26 C 9.127195 9.158422 2.511253 10.494130 10.525073 27 C 8.140914 7.606740 2.482740 9.439742 8.975049 28 C 10.326638 10.156585 3.780623 11.685510 11.535635 29 C 9.462358 8.776061 3.762772 10.744380 10.134190 30 C 10.482946 9.991073 4.273865 11.805229 11.364142 31 C 11.829586 11.210147 5.702428 13.137346 12.573374 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102335 4.405328 5.371418 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798490 4.892560 7.953097 6.368143 5.533622 45 H 9.240639 9.541334 2.745902 10.611860 10.883755 46 H 7.391006 6.660415 2.670817 8.642628 8.014216 47 H 11.251047 11.180441 4.655795 12.619617 12.559108 48 H 9.810333 8.867566 4.630082 11.036502 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822923 2.538639 9.811935 0.000000 25 C 2.090977 7.663039 5.632902 7.946355 0.000000 26 C 8.830629 3.025701 11.106253 1.403773 9.025266 27 C 8.031130 3.778099 9.783547 1.403212 7.805897 28 C 9.876366 4.409679 12.213742 2.425948 9.857845 29 C 9.165607 4.960028 11.018948 2.426825 8.749886 30 C 10.033517 5.219238 12.179919 2.803774 9.736807 31 C 11.262225 6.624175 13.451625 4.232355 10.816422 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824955 6.132055 4.663243 3.871271 34 H 2.646829 4.614796 5.108141 6.064814 4.137726 35 H 6.410500 4.871162 5.727888 4.901401 6.527615 36 H 6.153626 5.781471 4.316403 6.398546 6.582248 37 H 7.009700 4.633992 5.933046 5.355797 7.593166 38 H 3.677172 5.671232 5.124639 5.634727 3.139007 39 H 4.687872 7.285993 3.372942 7.434722 4.277022 40 H 5.057937 8.515103 2.162728 9.989812 6.336209 41 H 5.779426 9.439991 2.145514 9.850580 5.539735 42 H 1.081145 6.945168 5.175634 8.212570 3.150593 43 H 7.615045 1.080595 9.826142 2.948869 8.471594 44 H 3.136721 8.480726 6.223407 8.507931 1.081489 45 H 8.950146 2.727992 11.343146 2.165823 9.370881 46 H 7.464100 4.044413 8.887673 2.147325 7.138249 47 H 10.706989 5.068362 13.198927 3.408810 10.747307 48 H 9.519513 5.902180 11.178849 3.409979 8.883787 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520792 8.394485 33 H 5.709254 5.018278 6.821875 6.252978 7.061954 34 H 7.066416 6.556480 8.293555 7.862320 8.651158 35 H 6.254627 4.670132 7.192387 5.859881 7.028212 36 H 7.706295 6.351234 8.763599 7.593654 8.719452 37 H 6.540815 5.517283 7.632637 6.772087 7.738319 38 H 6.935339 5.327446 7.797729 6.402707 7.570103 39 H 8.812969 7.053325 9.703388 8.130307 9.404404 40 H 11.149511 10.261405 12.389635 11.593491 12.598818 41 H 11.224028 9.516273 12.161629 10.597847 11.881634 42 H 9.152948 8.578576 10.278502 9.768774 10.564592 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584304 8.219614 10.304748 9.043065 10.060160 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381649 3.252017 0.000000 34 H 10.014256 2.606447 1.778893 0.000000 35 H 8.269182 3.059450 4.266032 4.749277 0.000000 36 H 9.998182 2.496876 4.716632 4.527124 1.776036 37 H 9.046013 2.473907 4.854754 4.877652 1.774137 38 H 8.739866 4.034339 2.600868 3.460905 3.492482 39 H 10.554829 4.319098 4.530184 4.581186 3.546100 40 H 13.957621 4.494127 6.149624 4.650798 6.438537 41 H 13.028020 5.806060 6.602122 6.116136 5.556533 42 H 11.839136 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667331 5.397663 5.926734 44 H 11.043189 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844875 5.869322 7.053044 6.735459 46 H 4.596604 5.573738 4.579936 6.083584 3.784431 47 H 2.676157 8.956406 7.686170 9.113828 8.220998 48 H 2.676175 8.048880 6.773267 8.408192 6.060858 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357814 4.701334 43 H 6.815380 5.592315 6.667694 8.347306 9.354731 44 H 7.266266 8.338895 3.663048 4.661383 7.154446 45 H 8.031106 6.780933 7.434409 9.307909 11.178499 46 H 5.501858 4.871568 4.463173 6.051692 9.516072 47 H 9.757553 8.561738 8.811069 10.753982 13.285796 48 H 7.827112 7.163608 6.518340 8.116611 11.943077 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610415 0.000000 44 H 5.807392 4.167790 9.291550 0.000000 45 H 11.655226 9.150275 2.249894 10.011687 0.000000 46 H 8.507536 8.072169 4.798738 7.528708 4.298429 47 H 13.207477 11.062042 4.700783 11.199793 2.451540 48 H 10.549794 10.209404 6.348171 9.062052 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360308794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1487. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2732 1966. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000447 -0.000003112 -0.000002093 2 9 0.000000307 -0.000002327 -0.000000758 3 9 -0.000000158 0.000001388 -0.000000215 4 8 -0.000000200 0.000001487 0.000000603 5 7 -0.000000049 -0.000001007 0.000003010 6 7 0.000000070 -0.000000320 -0.000001382 7 7 -0.000000123 0.000000403 0.000003713 8 7 -0.000000061 -0.000001231 0.000005298 9 7 -0.000000294 0.000002366 -0.000000040 10 6 -0.000000006 0.000000059 0.000000077 11 6 0.000000120 -0.000000396 -0.000001666 12 6 0.000000131 -0.000001359 0.000001308 13 6 -0.000000056 0.000000430 0.000000015 14 6 -0.000000018 0.000001100 -0.000002861 15 6 0.000000217 -0.000001031 -0.000001670 16 6 0.000000112 -0.000000780 -0.000000405 17 6 -0.000000251 0.000001993 0.000000350 18 6 0.000000174 -0.000001190 -0.000001501 19 6 0.000000091 -0.000000505 -0.000000484 20 6 -0.000000289 0.000002343 0.000000272 21 6 0.000000054 -0.000001864 0.000003856 22 6 0.000000408 -0.000002787 -0.000001827 23 6 -0.000000139 0.000001090 -0.000000129 24 6 0.000000099 -0.000000419 -0.000001187 25 6 -0.000000284 0.000000283 0.000005164 26 6 0.000000223 -0.000001329 -0.000001283 27 6 -0.000000109 0.000001248 -0.000000758 28 6 0.000000124 -0.000000616 -0.000001011 29 6 -0.000000224 0.000001967 -0.000000447 30 6 -0.000000141 0.000001052 -0.000000580 31 6 -0.000000195 0.000001886 -0.000000284 32 1 0.000000251 -0.000001357 -0.000002133 33 1 0.000000128 -0.000001491 0.000001436 34 1 0.000000273 -0.000002513 0.000000882 35 1 -0.000000160 0.000002074 -0.000002443 36 1 -0.000000077 0.000001572 -0.000002912 37 1 0.000000075 0.000000723 -0.000004107 38 1 -0.000000270 0.000001541 0.000001812 39 1 -0.000000379 0.000002950 0.000000653 40 1 0.000000211 -0.000001471 -0.000000814 41 1 -0.000000454 0.000003564 0.000000538 42 1 0.000000257 -0.000003039 0.000003416 43 1 0.000000549 -0.000003800 -0.000002010 44 1 -0.000000382 0.000001187 0.000006086 45 1 0.000000380 -0.000002639 -0.000001618 46 1 -0.000000206 0.000001940 -0.000000645 47 1 0.000000210 -0.000001331 -0.000001105 48 1 -0.000000389 0.000003267 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000050 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 Trust test= 0.00D+00 RLast= 4.86D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 ITU= -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.65017237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437110D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91028 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 0.00000 0.00000 -0.00000 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0.00001 -3.05304 D47 1.13011 -0.00000 0.00000 0.00001 0.00001 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09918 D49 0.04744 0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06330 0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 -0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92808 -0.00000 0.00000 -0.00006 -0.00006 1.92802 D64 -1.24484 -0.00000 0.00000 -0.00006 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3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000524 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-3.512711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.714906 2.562916 2 9 0 -3.569158 -1.141957 1.732276 3 9 0 -7.010434 -1.112088 -1.437714 4 8 0 -0.873480 0.289624 -1.258774 5 7 0 -2.130248 2.040755 0.730123 6 7 0 1.550154 -1.017898 0.230132 7 7 0 -1.822862 2.742911 -0.382923 8 7 0 -3.484210 3.761698 0.750149 9 7 0 8.660330 0.930992 -1.670497 10 6 0 -1.561201 -0.210050 -0.138922 11 6 0 -0.886792 -1.562504 0.256354 12 6 0 -1.437796 0.801638 1.025237 13 6 0 -3.038171 -0.457729 -0.476168 14 6 0 -0.805370 -2.514117 -0.940412 15 6 0 0.478322 -1.383592 0.866430 16 6 0 -3.968968 -0.907114 0.462129 17 6 0 -3.519344 -0.243037 -1.770084 18 6 0 2.652057 -0.968795 1.055472 19 6 0 -5.304203 -1.134420 0.171195 20 6 0 -4.851027 -0.457098 -2.113445 21 6 0 -3.121657 2.659913 1.389527 22 6 0 2.404131 -1.316375 2.361234 23 6 0 -5.722478 -0.899763 -1.130382 24 6 0 3.948694 -0.565576 0.491659 25 6 0 -2.665121 3.762564 -0.327424 26 6 0 5.114082 -0.524457 1.273170 27 6 0 4.033099 -0.210130 -0.863161 28 6 0 6.325916 -0.140839 0.723259 29 6 0 5.239990 0.175125 -1.424952 30 6 0 6.396394 0.212230 -0.633032 31 6 0 7.644155 0.608364 -1.204882 32 1 0 -1.527213 -2.012041 1.021172 33 1 0 -0.379751 1.026556 1.181904 34 1 0 -1.858922 0.401593 1.947368 35 1 0 -0.152123 -2.101064 -1.710391 36 1 0 -1.796873 -2.678333 -1.370005 37 1 0 -0.404096 -3.480127 -0.623075 38 1 0 -1.071899 1.244931 -1.315644 39 1 0 -2.815556 0.094767 -2.522305 40 1 0 -5.989134 -1.481824 0.935409 41 1 0 -5.210929 -0.286946 -3.121865 42 1 0 -3.535095 2.283450 2.314848 43 1 0 3.087242 -1.361285 3.197313 44 1 0 -2.679370 4.528733 -1.090576 45 1 0 5.081639 -0.795406 2.323161 46 1 0 3.134284 -0.240377 -1.468441 47 1 0 7.219909 -0.113277 1.336980 48 1 0 5.293269 0.448091 -2.473565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611260 4.273462 6.297540 0.000000 5 N 5.076227 3.633789 6.201302 2.932854 0.000000 6 N 2.562360 5.336589 8.722055 3.130568 4.811518 7 N 5.931019 4.755609 6.548626 2.772555 1.351436 8 N 7.156801 5.001762 6.401156 4.786124 2.189808 9 N 9.352729 12.862206 15.805100 9.564225 11.109956 10 C 3.861696 2.898573 5.674035 1.405952 2.478947 11 C 2.833225 3.090354 6.369594 2.392941 3.841109 12 C 3.672884 2.969876 6.386138 2.407761 1.449825 13 C 5.017714 2.372201 4.139037 2.420102 2.919227 14 C 3.916071 4.082231 6.380894 2.822579 5.029199 15 C 1.749974 4.146103 7.839914 3.023824 4.306898 16 C 5.229514 1.352136 3.591926 3.738414 3.484630 17 C 6.259444 3.616222 3.612953 2.746955 3.660099 18 C 2.538015 6.260316 9.979992 4.400996 5.659831 19 C 6.536647 2.333969 2.345274 4.868677 4.524171 20 C 7.405251 4.111178 2.355560 4.136294 4.661307 21 C 5.959575 3.843429 6.110964 4.205481 1.342037 22 C 1.712012 6.008842 10.154200 5.140664 5.872941 23 C 7.497743 3.590300 1.341031 4.994388 5.001224 24 C 3.979156 7.641298 11.141078 5.200841 6.618411 25 C 7.073148 5.395736 6.623951 4.017300 2.090244 26 C 4.702500 8.717266 12.437768 6.551669 7.704254 27 C 4.977130 8.086958 11.095190 4.947805 6.752176 28 C 6.077592 9.996641 13.545160 7.479643 8.733047 29 C 6.294652 9.450072 12.317871 6.116800 7.902236 30 C 6.767109 10.331540 13.496087 7.297165 8.826399 31 C 8.191691 11.723008 14.757071 8.523768 10.066526 32 H 2.767199 2.330719 6.076326 3.305023 4.107738 33 H 3.271442 3.895853 7.443262 2.596872 2.072908 34 H 3.416475 2.313810 6.347290 3.356036 2.059650 35 H 4.384820 4.944488 6.934612 2.537657 5.198437 36 H 4.784329 3.889163 5.444164 3.110272 5.176047 37 H 3.821222 4.586102 7.065051 3.851682 5.940613 38 H 5.208485 4.606881 6.390355 0.977352 2.436924 39 H 6.469748 4.494314 4.497759 2.325111 3.851597 40 H 6.938159 2.570368 2.609880 5.841436 5.228930 41 H 8.360939 5.195107 2.599123 4.755734 5.454044 42 H 5.867071 3.474760 6.139168 4.881630 2.131631 43 H 2.446142 6.819244 11.113443 6.186237 6.699485 44 H 8.006328 6.396634 7.120216 4.610810 3.131535 45 H 4.433265 8.677876 12.667387 7.033562 7.911568 46 H 4.909598 7.482885 10.182148 4.048091 6.144310 47 H 6.775662 10.845202 14.532694 8.509008 9.614238 48 H 7.118508 9.937804 12.445410 6.287259 8.240679 6 7 8 9 10 6 N 0.000000 7 N 5.088886 0.000000 8 N 6.961306 2.254297 0.000000 9 N 7.613485 10.716259 12.702845 0.000000 10 C 3.235637 2.974556 4.501466 10.398432 0.000000 11 C 2.497196 4.452135 5.944539 10.053746 1.562115 12 C 3.587583 2.428937 3.609078 10.452553 1.547258 13 C 4.676043 3.424875 4.416602 11.841025 1.535096 14 C 3.026109 5.383533 7.029939 10.099567 2.553897 15 C 1.299012 4.887163 6.495321 8.873474 2.558825 16 C 5.525107 4.317704 4.702739 12.939316 2.577694 17 C 5.504642 3.703802 4.731882 12.236532 2.548745 18 C 1.377602 5.989211 7.754003 6.865817 4.444526 19 C 6.855601 5.240274 5.255429 14.236078 3.867906 20 C 6.839734 4.733344 5.278882 13.589693 3.844831 21 C 6.057748 2.198940 1.324454 12.295045 3.606643 22 C 2.315159 6.471142 7.940717 7.774673 4.816492 23 C 7.399739 5.388393 5.502314 14.508913 4.333005 24 C 2.454788 6.709832 8.604660 5.395752 5.557245 25 C 6.397830 1.323696 1.353540 11.751063 4.127449 26 C 3.746063 7.844713 9.621606 4.833154 6.830245 27 C 2.830687 6.575968 8.653793 4.833758 5.640984 28 C 4.880605 8.714484 10.557892 3.511179 7.934403 29 C 4.216336 7.587044 9.680198 3.511460 6.932418 30 C 5.073885 8.603666 10.589535 2.591979 7.984095 31 C 6.468450 9.739422 11.730566 1.163398 9.302938 32 H 3.329302 4.966735 6.102406 10.940409 2.143396 33 H 2.968198 2.734434 4.159938 9.479894 2.160926 34 H 4.072549 3.303533 3.919848 11.136600 2.194391 35 H 2.799398 5.293169 7.178374 9.319565 2.833893 36 H 4.064489 5.510435 6.986856 11.066644 2.768307 37 H 3.257242 6.387235 7.988547 10.135032 3.502384 38 H 3.792754 1.917774 4.052267 9.743754 1.934182 39 H 5.279523 3.546134 4.960085 11.537799 2.710504 40 H 7.586403 6.078175 5.814077 15.073792 4.730559 41 H 7.581716 5.306678 5.862215 14.000059 4.714274 42 H 6.411295 3.228129 2.153158 12.901182 4.016813 43 H 3.359274 7.332915 8.684328 7.746575 5.836422 44 H 7.099173 2.103220 2.150437 11.910871 4.961049 45 H 4.111163 8.216735 9.829311 5.633541 7.108574 46 H 2.449317 5.886566 8.046317 5.652443 4.880176 47 H 5.847185 9.637821 11.399034 3.494314 8.904804 48 H 4.844585 7.763782 9.920507 3.495027 7.271001 11 12 13 14 15 11 C 0.000000 12 C 2.546361 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531158 3.906145 3.070774 0.000000 15 C 1.505901 2.910663 3.876276 2.488098 0.000000 16 C 3.157798 3.105440 1.395970 3.815487 4.490978 17 C 3.574602 3.638407 1.397082 3.634806 4.922744 18 C 3.676212 4.456708 5.914880 4.280815 2.221017 19 C 4.438922 4.407585 2.451915 4.835156 5.829497 20 C 4.749003 4.804777 2.442769 4.687715 6.175759 21 C 4.909940 2.534025 3.634210 6.128980 5.439064 22 C 3.914240 4.585987 6.197320 4.757767 2.438790 23 C 5.074064 5.089200 2.798016 5.178821 6.532325 24 C 4.942788 5.582853 7.054403 5.333738 3.585120 25 C 5.644431 3.478951 4.239359 6.575040 6.147312 26 C 6.174297 6.689327 8.338097 6.625601 4.732210 27 C 5.223749 5.875407 7.086178 5.359580 4.123704 28 C 7.366294 7.826536 9.445907 7.697758 5.979907 29 C 6.586623 7.140642 8.356353 6.634242 5.509402 30 C 7.548873 8.029433 9.459623 7.706676 6.310199 31 C 8.923281 9.353749 10.760097 9.011898 7.720583 32 H 1.094152 2.815102 2.634560 2.149640 2.107383 33 H 2.795884 1.092974 3.466915 4.149908 2.577717 34 H 2.768075 1.089821 2.828885 4.236816 3.133372 35 H 2.167458 4.190739 3.543039 1.090968 2.748134 36 H 2.172180 4.239848 2.696451 1.092975 3.443038 37 H 2.164178 4.703081 4.011835 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787120 3.751502 39 H 3.766647 3.870780 2.131076 3.653698 4.951637 40 H 5.147962 5.092832 3.427755 5.608542 6.468569 41 H 5.633611 5.711392 3.427791 5.397034 7.033968 42 H 5.103163 2.873592 3.943446 6.408179 5.626067 43 H 4.947997 5.465539 7.199414 5.796742 3.498567 44 H 6.490818 4.461996 5.036967 7.289455 6.982584 45 H 6.362571 6.836534 8.595440 6.947068 4.864006 46 H 4.570776 5.311133 6.255482 4.579255 3.716544 47 H 8.305818 8.711493 10.422781 8.680763 6.876344 48 H 7.048979 7.594330 8.615277 6.951160 6.139572 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647845 6.826177 0.000000 19 C 1.385338 2.783675 8.006962 0.000000 20 C 2.759370 1.391796 8.160891 2.425637 0.000000 21 C 3.781757 4.309108 6.827510 4.543655 4.997729 22 C 6.662619 7.301192 1.373788 8.015472 8.567288 23 C 2.368743 2.386275 8.655378 1.387127 1.386288 24 C 7.925080 7.809680 1.470285 9.275903 9.177876 25 C 4.912159 4.342327 7.250555 5.585143 5.076771 26 C 9.127213 9.158419 2.511253 10.494143 10.525069 27 C 8.140962 7.606772 2.482741 9.439777 8.975070 28 C 10.326665 10.156591 3.780624 11.685531 11.535638 29 C 9.462411 8.776099 3.762772 10.744421 10.134216 30 C 10.482988 9.991097 4.273866 11.805262 11.364158 31 C 11.829634 11.210177 5.702428 13.137384 12.573395 32 H 2.737802 3.858636 4.307649 3.969676 4.826117 33 H 4.140004 4.492565 3.631704 5.471889 5.749162 34 H 2.893259 4.122135 4.798163 4.169423 5.116663 35 H 4.551227 3.846298 4.098227 5.569442 4.994474 36 H 3.348422 3.009591 5.347751 4.130415 3.848954 37 H 4.528397 4.636718 4.297020 5.490378 5.579883 38 H 4.023032 2.900096 4.938686 5.077834 4.220806 39 H 3.352756 1.084097 6.620155 3.867713 2.148223 40 H 2.152987 3.867059 8.657239 1.083441 3.411871 41 H 3.843447 2.165802 8.929816 3.401640 1.084155 42 H 3.714903 4.803129 7.102392 4.405317 5.371411 43 H 7.581398 8.341013 2.220567 8.923295 9.593634 44 H 5.798481 4.892552 7.953141 6.368132 5.533612 45 H 9.240640 9.541315 2.745900 10.611861 10.883739 46 H 7.391065 6.660463 2.670819 8.642672 8.014249 47 H 11.251067 11.180440 4.655795 12.619634 12.559106 48 H 9.810399 8.867620 4.630083 11.036553 10.190966 21 22 23 24 25 21 C 0.000000 22 C 6.876730 0.000000 23 C 5.077943 8.854757 0.000000 24 C 7.823031 2.538639 9.811945 0.000000 25 C 2.090977 7.663016 5.632891 7.946461 0.000000 26 C 8.830693 3.025698 11.106257 1.403773 9.025322 27 C 8.031331 3.778100 9.783572 1.403212 7.806117 28 C 9.876475 4.409676 12.213753 2.425948 9.857952 29 C 9.165839 4.960028 11.018977 2.426825 8.750146 30 C 10.033703 5.219236 12.179940 2.803774 9.737007 31 C 11.262439 6.624173 13.451650 4.232354 10.816658 32 H 4.950262 4.211316 4.844233 5.688427 6.038179 33 H 3.198283 3.824937 6.132056 4.663342 3.871269 34 H 2.646828 4.614793 5.108145 6.064891 4.137724 35 H 6.410502 4.871171 5.727861 4.901372 6.527625 36 H 6.153612 5.781480 4.316377 6.398521 6.582247 37 H 7.009693 4.634012 5.933029 5.355746 7.593169 38 H 3.677177 5.671200 5.124639 5.634769 3.139014 39 H 4.687868 7.285974 3.372942 7.434723 4.277016 40 H 5.057928 8.515118 2.162728 9.989837 6.336199 41 H 5.779420 9.439981 2.145514 9.850577 5.539726 42 H 1.081145 6.945164 5.175625 8.212677 3.150593 43 H 7.615021 1.080595 9.826144 2.948868 8.471556 44 H 3.136720 8.480699 6.223396 8.508036 1.081489 45 H 8.950138 2.727986 11.343139 2.165823 9.370858 46 H 7.464346 4.044417 8.887706 2.147325 7.138526 47 H 10.707069 5.068359 13.198933 3.408811 10.747381 48 H 9.519801 5.902181 11.178888 3.409979 8.884122 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141226 8.078476 7.520788 8.394482 33 H 5.709305 5.018459 6.821960 6.253169 7.062100 34 H 7.066462 6.556614 8.293626 7.862466 8.651275 35 H 6.254618 4.670066 7.192366 5.859812 7.028166 36 H 7.706286 6.351179 8.763579 7.593594 8.719410 37 H 6.540796 5.517174 7.632596 6.771970 7.738234 38 H 6.935347 5.327564 7.797765 6.402841 7.570193 39 H 8.812957 7.053353 9.703386 8.130342 9.404423 40 H 11.149530 10.261442 12.389661 11.593533 12.598854 41 H 11.224018 9.516285 12.161625 10.597864 11.881642 42 H 9.153016 8.578767 10.278612 9.768995 10.564773 43 H 2.917309 4.325189 4.254344 5.325431 5.300753 44 H 9.584358 8.219840 10.304857 9.043338 10.060369 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146748 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794684 0.000000 33 H 8.381808 3.252011 0.000000 34 H 10.014385 2.606434 1.778893 0.000000 35 H 8.269130 3.059450 4.266052 4.749280 0.000000 36 H 9.998133 2.496875 4.716638 4.527113 1.776036 37 H 9.045917 2.473907 4.854764 4.877647 1.774137 38 H 8.739971 4.034338 2.600866 3.460907 3.492492 39 H 10.554854 4.319108 4.530181 4.581187 3.546090 40 H 13.957661 4.494132 6.149626 4.650803 6.438510 41 H 13.028031 5.806071 6.602120 6.116139 5.556509 42 H 11.839344 4.914919 3.580439 2.546760 6.846241 43 H 6.635082 5.143177 4.667301 5.397650 5.926747 44 H 11.043439 6.969122 4.766304 5.189945 7.122173 45 H 4.580846 6.844875 5.869310 7.053043 6.735471 46 H 4.596603 5.573735 4.580163 6.083747 3.784333 47 H 2.676157 8.956405 7.686228 9.113881 8.220987 48 H 2.676175 8.048876 6.773495 8.408367 6.060769 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990056 4.822011 0.000000 39 H 3.171056 4.711908 2.412312 0.000000 40 H 4.931695 6.133085 6.056537 4.951063 0.000000 41 H 4.521452 6.288561 4.768716 2.498597 4.300559 42 H 6.420190 7.187027 4.508473 5.357809 4.701323 43 H 6.815393 5.592343 6.667653 8.347284 9.354749 44 H 7.266270 8.338900 3.663055 4.661378 7.154435 45 H 8.031116 6.780953 7.434374 9.307881 11.178508 46 H 5.501784 4.871423 4.463346 6.051739 9.516115 47 H 9.757542 8.561714 8.811085 10.753972 13.285819 48 H 7.827035 7.163461 6.518519 8.116665 11.943127 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485507 7.610399 0.000000 44 H 5.807382 4.167790 9.291507 0.000000 45 H 11.655205 9.150275 2.249885 10.011660 0.000000 46 H 8.507559 8.072397 4.798740 7.528995 4.298429 47 H 13.207467 11.062126 4.700777 11.199866 2.451540 48 H 10.549822 10.209675 6.348170 9.062410 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479007 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741183 0.0623061 0.0594989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3336231765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002792 -0.000002055 2 9 0.000000288 -0.000002343 -0.000000702 3 9 -0.000000256 0.000001428 -0.000000227 4 8 -0.000000208 0.000001537 0.000000716 5 7 0.000000245 -0.000000977 0.000003098 6 7 -0.000000181 -0.000000000 -0.000001161 7 7 -0.000000668 0.000000245 0.000003691 8 7 -0.000000048 -0.000001201 0.000004808 9 7 -0.000000467 0.000002515 0.000000073 10 6 -0.000000030 -0.000000196 0.000000120 11 6 0.000000087 -0.000000192 -0.000001787 12 6 0.000000124 -0.000001479 0.000001236 13 6 0.000000041 0.000000451 0.000000049 14 6 -0.000000055 0.000001154 -0.000002729 15 6 0.000000354 -0.000001441 -0.000001912 16 6 0.000000209 -0.000000731 -0.000000399 17 6 -0.000000203 0.000001974 0.000000356 18 6 0.000000481 -0.000000986 -0.000001338 19 6 -0.000000194 -0.000000469 -0.000000742 20 6 -0.000000393 0.000002322 0.000000269 21 6 0.000000156 -0.000001973 0.000003885 22 6 0.000000394 -0.000003163 -0.000002124 23 6 0.000000116 0.000001051 0.000000080 24 6 0.000000009 -0.000000502 -0.000001097 25 6 -0.000000034 0.000000672 0.000005245 26 6 -0.000000044 -0.000001398 -0.000001501 27 6 -0.000000072 0.000001199 -0.000000614 28 6 0.000000041 -0.000000581 -0.000001189 29 6 -0.000000213 0.000001961 -0.000000405 30 6 -0.000000114 0.000001053 -0.000000442 31 6 0.000000119 0.000001828 -0.000000483 32 1 0.000000241 -0.000001411 -0.000002080 33 1 0.000000168 -0.000001504 0.000001420 34 1 0.000000241 -0.000002523 0.000000954 35 1 -0.000000151 0.000002066 -0.000002467 36 1 -0.000000111 0.000001539 -0.000002950 37 1 0.000000112 0.000000701 -0.000004137 38 1 -0.000000282 0.000001517 0.000001798 39 1 -0.000000402 0.000002945 0.000000599 40 1 0.000000268 -0.000001440 -0.000000790 41 1 -0.000000405 0.000003567 0.000000576 42 1 0.000000223 -0.000003062 0.000003560 43 1 0.000000535 -0.000003862 -0.000001955 44 1 -0.000000408 0.000001189 0.000006115 45 1 0.000000462 -0.000002646 -0.000001518 46 1 -0.000000258 0.000001947 -0.000000637 47 1 0.000000195 -0.000001313 -0.000001090 48 1 -0.000000389 0.000003326 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006115 RMS 0.000001653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000101 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 4.82D-11 DEPred=-3.51D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-2.22535042D-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: 0.21829 0.78171 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91028 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93156 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94529 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 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1.92710 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 -0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 0.00000 2.12549 A64 2.08606 -0.00000 -0.00000 0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 -0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 0.00000 2.11086 A73 2.07391 -0.00000 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0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92802 0.00000 0.00005 -0.00002 0.00003 1.92805 D64 -1.24491 0.00000 0.00005 -0.00002 0.00003 -1.24488 D65 -2.17198 0.00000 0.00005 -0.00002 0.00003 -2.17195 D66 0.93828 0.00000 0.00005 -0.00002 0.00003 0.93831 D67 -0.10971 0.00000 0.00005 -0.00002 0.00003 -0.10969 D68 3.00055 0.00000 0.00005 -0.00002 0.00003 3.00057 D69 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D71 3.13561 0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00787 0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12902 -0.00000 -0.00000 0.00000 -0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D86 3.13914 0.00000 0.00001 0.00000 0.00001 3.13915 D87 -3.14082 -0.00000 -0.00001 0.00000 -0.00001 -3.14083 D88 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 D89 -3.11647 -0.00000 0.00003 0.00002 0.00006 -3.11642 D90 0.02548 0.00000 0.00004 0.00002 0.00006 0.02554 D91 0.02435 0.00000 0.00004 0.00002 0.00006 0.02441 D92 -3.11688 0.00000 0.00004 0.00002 0.00006 -3.11682 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14086 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14076 0.00000 0.00001 -0.00000 0.00001 -3.14075 D102 0.00256 0.00000 0.00001 0.00000 0.00001 0.00257 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13939 -0.00000 0.00000 0.00000 0.00001 -3.13938 D105 3.14103 -0.00000 -0.00001 0.00000 -0.00001 3.14102 D106 0.00049 -0.00000 -0.00001 0.00000 -0.00000 0.00048 D107 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 -0.00000 -0.00000 -0.00001 3.13948 D112 -0.00126 0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D123 3.14135 -0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-7.057626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.714955 2.562915 2 9 0 -3.569153 -1.141923 1.732293 3 9 0 -7.010445 -1.112068 -1.437679 4 8 0 -0.873478 0.289586 -1.258792 5 7 0 -2.130215 2.040757 0.730086 6 7 0 1.550146 -1.017906 0.230141 7 7 0 -1.822831 2.742893 -0.382973 8 7 0 -3.484162 3.761712 0.750094 9 7 0 8.660294 0.931093 -1.670471 10 6 0 -1.561196 -0.210067 -0.138930 11 6 0 -0.886799 -1.562521 0.256361 12 6 0 -1.437774 0.801636 1.025214 13 6 0 -3.038171 -0.457736 -0.476164 14 6 0 -0.805384 -2.514148 -0.940395 15 6 0 0.478317 -1.383614 0.866436 16 6 0 -3.968968 -0.907096 0.462145 17 6 0 -3.519348 -0.243059 -1.770081 18 6 0 2.652052 -0.968818 1.055478 19 6 0 -5.304206 -1.134392 0.171222 20 6 0 -4.851035 -0.457112 -2.113431 21 6 0 -3.121614 2.659935 1.389488 22 6 0 2.404131 -1.316423 2.361234 23 6 0 -5.722486 -0.899752 -1.130357 24 6 0 3.948683 -0.565580 0.491668 25 6 0 -2.665079 3.762555 -0.327484 26 6 0 5.114088 -0.524536 1.273157 27 6 0 4.033066 -0.210036 -0.863128 28 6 0 6.325916 -0.140892 0.723251 29 6 0 5.239950 0.175246 -1.424915 30 6 0 6.396371 0.212278 -0.633015 31 6 0 7.644126 0.608441 -1.204861 32 1 0 -1.527223 -2.012045 1.021184 33 1 0 -0.379725 1.026545 1.181871 34 1 0 -1.858898 0.401609 1.947354 35 1 0 -0.152136 -2.101108 -1.710379 36 1 0 -1.796889 -2.678362 -1.369985 37 1 0 -0.404116 -3.480157 -0.623048 38 1 0 -1.071889 1.244894 -1.315675 39 1 0 -2.815561 0.094725 -2.522311 40 1 0 -5.989137 -1.481776 0.935445 41 1 0 -5.210940 -0.286973 -3.121852 42 1 0 -3.535049 2.283490 2.314818 43 1 0 3.087243 -1.361343 3.197312 44 1 0 -2.679327 4.528712 -1.090648 45 1 0 5.081665 -0.795569 2.323128 46 1 0 3.134238 -0.240225 -1.468391 47 1 0 7.219922 -0.113390 1.336955 48 1 0 5.293211 0.448290 -2.473508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611279 4.273462 6.297540 0.000000 5 N 5.076259 3.633788 6.201304 2.932853 0.000000 6 N 2.562360 5.336578 8.722053 3.130561 4.811488 7 N 5.931053 4.755605 6.548623 2.772552 1.351436 8 N 7.156835 5.001757 6.401153 4.786121 2.189808 9 N 9.352730 12.862177 15.805087 9.564195 11.109866 10 C 3.861711 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369594 2.392941 3.841108 12 C 3.672913 2.969876 6.386139 2.407760 1.449826 13 C 5.017722 2.372201 4.139037 2.420102 2.919227 14 C 3.916057 4.082240 6.380901 2.822576 5.029199 15 C 1.749974 4.146099 7.839913 3.023829 4.306895 16 C 5.229517 1.352136 3.591926 3.738413 3.484629 17 C 6.259450 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260306 9.979990 4.400998 5.659814 19 C 6.536647 2.333969 2.345274 4.868676 4.524171 20 C 7.405254 4.111178 2.355560 4.136294 4.661309 21 C 5.959607 3.843426 6.110965 4.205479 1.342037 22 C 1.712012 6.008839 10.154199 5.140679 5.872954 23 C 7.497744 3.590300 1.341031 4.994387 5.001225 24 C 3.979155 7.641282 11.141074 5.200832 6.618371 25 C 7.073183 5.395732 6.623948 4.017298 2.090244 26 C 4.702501 8.717262 12.437770 6.551680 7.704257 27 C 4.977128 8.086925 11.095175 4.947761 6.752068 28 C 6.077593 9.996631 13.545159 7.479644 8.733028 29 C 6.294651 9.450037 12.317854 6.116753 7.902119 30 C 6.767109 10.331516 13.496077 7.297141 8.826327 31 C 8.191692 11.722981 14.757060 8.523740 10.066443 32 H 2.767196 2.330723 6.076322 3.305023 4.107741 33 H 3.271479 3.895852 7.443263 2.596871 2.072908 34 H 3.416500 2.313809 6.347291 3.356036 2.059650 35 H 4.384810 4.944496 6.934621 2.537652 5.198433 36 H 4.784317 3.889177 5.444174 3.110268 5.176050 37 H 3.821197 4.586113 7.065059 3.851679 5.940613 38 H 5.208512 4.606879 6.390352 0.977352 2.436922 39 H 6.469757 4.494314 4.497759 2.325110 3.851601 40 H 6.938157 2.570367 2.609880 5.841436 5.228928 41 H 8.360942 5.195106 2.599123 4.755732 5.454047 42 H 5.867099 3.474759 6.139172 4.881629 2.131631 43 H 2.446142 6.819241 11.113442 6.186254 6.699504 44 H 8.006364 6.396630 7.120211 4.610808 3.131536 45 H 4.433268 8.677886 12.667398 7.033594 7.911620 46 H 4.909594 7.482840 10.182124 4.048014 6.144155 47 H 6.775664 10.845198 14.532698 8.509020 9.614245 48 H 7.118506 9.937759 12.445386 6.287191 8.240523 6 7 8 9 10 6 N 0.000000 7 N 5.088860 0.000000 8 N 6.961276 2.254297 0.000000 9 N 7.613484 10.716165 12.702730 0.000000 10 C 3.235625 2.974555 4.501465 10.398400 0.000000 11 C 2.497197 4.452134 5.944538 10.053745 1.562114 12 C 3.587554 2.428937 3.609078 10.452486 1.547258 13 C 4.676035 3.424873 4.416600 11.841001 1.535096 14 C 3.026122 5.383529 7.029938 10.099592 2.553896 15 C 1.299012 4.887163 6.495318 8.873473 2.558825 16 C 5.525099 4.317701 4.702735 12.939291 2.577694 17 C 5.504638 3.703801 4.731883 12.236513 2.548745 18 C 1.377602 5.989200 7.753985 6.865817 4.444521 19 C 6.855595 5.240271 5.255425 14.236058 3.867906 20 C 6.839732 4.733342 5.278882 13.589678 3.844831 21 C 6.057717 2.198940 1.324454 12.294942 3.606642 22 C 2.315159 6.471162 7.940732 7.774674 4.816499 23 C 7.399736 5.388390 5.502312 14.508897 4.333004 24 C 2.454787 6.709797 8.604617 5.395753 5.557231 25 C 6.397802 1.323696 1.353540 11.750952 4.127448 26 C 3.746062 7.844725 9.621612 4.833155 6.830249 27 C 2.830686 6.575855 8.653668 4.833759 5.640942 28 C 4.880603 8.714472 10.557872 3.511179 7.934398 29 C 4.216335 7.586919 9.680059 3.511461 6.932374 30 C 5.073883 8.603593 10.589448 2.591980 7.984070 31 C 6.468449 9.739336 11.730463 1.163398 9.302909 32 H 3.329304 4.966737 6.102407 10.940411 2.143395 33 H 2.968160 2.734437 4.159940 9.479817 2.160925 34 H 4.072521 3.303534 3.919848 11.136536 2.194392 35 H 2.799412 5.293162 7.178369 9.319590 2.833891 36 H 4.064500 5.510433 6.986858 11.066668 2.768308 37 H 3.257261 6.387232 7.988546 10.135076 3.502384 38 H 3.792741 1.917771 4.052263 9.743703 1.934182 39 H 5.279520 3.546134 4.960087 11.537781 2.710505 40 H 7.586396 6.078170 5.814072 15.073771 4.730559 41 H 7.581715 5.306677 5.862216 14.000048 4.714273 42 H 6.411263 3.228129 2.153158 12.901081 4.016814 43 H 3.359274 7.332941 8.684350 7.746577 5.836432 44 H 7.099147 2.103221 2.150437 11.910755 4.961048 45 H 4.111162 8.216798 9.829376 5.633541 7.108597 46 H 2.449315 5.886396 8.046141 5.652444 4.880110 47 H 5.847183 9.637837 11.399046 3.494314 8.904809 48 H 4.844584 7.763607 9.920315 3.495027 7.270941 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531158 3.906144 3.070778 0.000000 15 C 1.505901 2.910659 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815495 4.490976 17 C 3.574600 3.638408 1.397082 3.634807 4.922744 18 C 3.676212 4.456691 5.914876 4.280820 2.221017 19 C 4.438923 4.407585 2.451916 4.835165 5.829495 20 C 4.749001 4.804778 2.442769 4.687718 6.175759 21 C 4.909940 2.534025 3.634210 6.128980 5.439060 22 C 3.914240 4.585996 6.197324 4.757761 2.438790 23 C 5.074064 5.089201 2.798017 5.178827 6.532324 24 C 4.942788 5.582820 7.054393 5.333749 3.585119 25 C 5.644430 3.478952 4.239357 6.575037 6.147311 26 C 6.174296 6.689328 8.338100 6.625595 4.732210 27 C 5.223747 5.875321 7.086147 5.359617 4.123702 28 C 7.366293 7.826520 9.445904 7.697759 5.979906 29 C 6.586621 7.140553 8.356320 6.634279 5.509400 30 C 7.548872 8.029377 9.459603 7.706695 6.310198 31 C 8.923280 9.353687 10.760074 9.011921 7.720581 32 H 1.094152 2.815106 2.634557 2.149640 2.107383 33 H 2.795882 1.092974 3.466915 4.149904 2.577713 34 H 2.768076 1.089821 2.828886 4.236818 3.133366 35 H 2.167458 4.190735 3.543043 1.090968 2.748135 36 H 2.172180 4.239850 2.696457 1.092975 3.443038 37 H 2.164179 4.703081 4.011839 1.093115 2.718959 38 H 3.222908 2.410417 2.733128 3.787117 3.751507 39 H 3.766644 3.870782 2.131077 3.653695 4.951639 40 H 5.147963 5.092832 3.427755 5.608552 6.468566 41 H 5.633609 5.711393 3.427791 5.397035 7.033968 42 H 5.103163 2.873592 3.943448 6.408183 5.626061 43 H 4.947997 5.465553 7.199418 5.796734 3.498568 44 H 6.490817 4.461997 5.036965 7.289452 6.982585 45 H 6.362570 6.836573 8.595458 6.947046 4.864007 46 H 4.570774 5.311010 6.255434 4.579315 3.716540 47 H 8.305817 8.711496 10.422785 8.680755 6.876344 48 H 7.048977 7.594213 8.615230 6.951211 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647838 6.826177 0.000000 19 C 1.385338 2.783675 8.006957 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781756 4.309111 6.827490 4.543655 4.997731 22 C 6.662618 7.301197 1.373788 8.015470 8.567291 23 C 2.368743 2.386275 8.655376 1.387127 1.386288 24 C 7.925068 7.809675 1.470285 9.275894 9.177872 25 C 4.912156 4.342327 7.250541 5.585140 5.076770 26 C 9.127212 9.158425 2.511253 10.494143 10.525075 27 C 8.140933 7.606748 2.482740 9.439754 8.975051 28 C 10.326659 10.156592 3.780623 11.685526 11.535640 29 C 9.462380 8.776071 3.762772 10.744396 10.134195 30 C 10.482968 9.991083 4.273865 11.805246 11.364147 31 C 11.829612 11.210160 5.702428 13.137366 12.573382 32 H 2.737801 3.858630 4.307649 3.969674 4.826111 33 H 4.140004 4.492566 3.631683 5.471889 5.749162 34 H 2.893259 4.122137 4.798143 4.169424 5.116665 35 H 4.551234 3.846300 4.098234 5.569451 4.994479 36 H 3.348435 3.009592 5.347755 4.130428 3.848957 37 H 4.528406 4.636718 4.297027 5.490388 5.579886 38 H 4.023030 2.900094 4.938687 5.077831 4.220803 39 H 3.352757 1.084097 6.620158 3.867713 2.148223 40 H 2.152987 3.867059 8.657232 1.083440 3.411871 41 H 3.843447 2.165802 8.929818 3.401640 1.084155 42 H 3.714905 4.803133 7.102369 4.405319 5.371416 43 H 7.581398 8.341019 2.220567 8.923293 9.593637 44 H 5.798477 4.892551 7.953131 6.368127 5.533610 45 H 9.240652 9.541334 2.745901 10.611872 10.883755 46 H 7.391023 6.660423 2.670817 8.642639 8.014218 47 H 11.251068 11.180448 4.655795 12.619635 12.559113 48 H 9.810357 8.867580 4.630083 11.036518 10.190934 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077944 8.854757 0.000000 24 C 7.822987 2.538639 9.811939 0.000000 25 C 2.090977 7.663035 5.632889 7.946421 0.000000 26 C 8.830695 3.025700 11.106260 1.403773 9.025333 27 C 8.031217 3.778099 9.783553 1.403212 7.805993 28 C 9.876453 4.409678 12.213751 2.425948 9.857938 29 C 9.165713 4.960027 11.018956 2.426825 8.750007 30 C 10.033622 5.219237 12.179928 2.803774 9.736924 31 C 11.262345 6.624174 13.451636 4.232355 10.816558 32 H 4.950265 4.211315 4.844229 5.688427 6.038180 33 H 3.198283 3.824951 6.132056 4.663300 3.871272 34 H 2.646828 4.614797 5.108146 6.064856 4.137725 35 H 6.410499 4.871167 5.727869 4.901385 6.527620 36 H 6.153617 5.781474 4.316387 6.398531 6.582247 37 H 7.009694 4.633998 5.933036 5.355765 7.593167 38 H 3.677175 5.671219 5.124636 5.634754 3.139011 39 H 4.687872 7.285982 3.372942 7.434721 4.277018 40 H 5.057926 8.515113 2.162728 9.989826 6.336194 41 H 5.779423 9.439985 2.145514 9.850576 5.539727 42 H 1.081145 6.945170 5.175629 8.212632 3.150593 43 H 7.615038 1.080595 9.826144 2.948869 8.471583 44 H 3.136721 8.480722 6.223392 8.507999 1.081489 45 H 8.950194 2.727990 11.343152 2.165823 9.370927 46 H 7.464186 4.044414 8.887677 2.147325 7.138346 47 H 10.707075 5.068361 13.198937 3.408811 10.747398 48 H 9.519632 5.902180 11.178858 3.409979 8.883927 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810520 6.141228 8.078476 7.520790 8.394482 33 H 5.709306 5.018354 6.821940 6.253063 7.062034 34 H 7.066458 6.556535 8.293607 7.862384 8.651221 35 H 6.254613 4.670107 7.192368 5.859852 7.028187 36 H 7.706281 6.351213 8.763580 7.593629 8.719428 37 H 6.540784 5.517238 7.632597 6.772034 7.738269 38 H 6.935363 5.327493 7.797765 6.402765 7.570154 39 H 8.812967 7.053329 9.703390 8.130315 9.404411 40 H 11.149527 10.261419 12.389654 11.593507 12.598837 41 H 11.224025 9.516270 12.161628 10.597847 11.881634 42 H 9.153012 8.578657 10.278587 9.768874 10.564693 43 H 2.917313 4.325188 4.254348 5.325432 5.300756 44 H 9.584373 8.219715 10.304845 9.043194 10.060284 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794686 0.000000 33 H 8.381736 3.252015 0.000000 34 H 10.014325 2.606439 1.778893 0.000000 35 H 8.269154 3.059450 4.266043 4.749278 0.000000 36 H 9.998155 2.496875 4.716637 4.527119 1.776036 37 H 9.045957 2.473908 4.854760 4.877650 1.774137 38 H 8.739924 4.034339 2.600867 3.460906 3.492487 39 H 10.554839 4.319103 4.530182 4.581189 3.546089 40 H 13.957642 4.494130 6.149626 4.650803 6.438520 41 H 13.028021 5.806065 6.602121 6.116141 5.556513 42 H 11.839252 4.914923 3.580439 2.546760 6.846240 43 H 6.635084 5.143175 4.667320 5.397658 5.926741 44 H 11.043335 6.969123 4.766307 5.189945 7.122167 45 H 4.580847 6.844872 5.869357 7.053075 6.735450 46 H 4.596604 5.573737 4.580015 6.083640 3.784402 47 H 2.676157 8.956403 7.686231 9.113879 8.220980 48 H 2.676175 8.048879 6.773359 8.408262 6.060825 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990052 4.822008 0.000000 39 H 3.171051 4.711905 2.412312 0.000000 40 H 4.931710 6.133097 6.056533 4.951063 0.000000 41 H 4.521452 6.288561 4.768714 2.498597 4.300559 42 H 6.420198 7.187031 4.508472 5.357814 4.701324 43 H 6.815386 5.592326 6.667676 8.347294 9.354743 44 H 7.266267 8.338897 3.663052 4.661379 7.154429 45 H 8.031095 6.780911 7.434421 9.307904 11.178515 46 H 5.501837 4.871521 4.463228 6.051698 9.516083 47 H 9.757535 8.561699 8.811102 10.753984 13.285817 48 H 7.827084 7.163550 6.518409 8.116623 11.943094 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485511 7.610411 0.000000 44 H 5.807381 4.167790 9.291538 0.000000 45 H 11.655222 9.150324 2.249892 10.011735 0.000000 46 H 8.507533 8.072248 4.798738 7.528810 4.298429 47 H 13.207476 11.062127 4.700781 11.199888 2.451540 48 H 10.549794 10.209515 6.348170 9.062202 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741175 0.0623066 0.0594989 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3348870762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2851 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003165 -0.000002133 2 9 0.000000309 -0.000002328 -0.000000734 3 9 -0.000000177 0.000001416 -0.000000196 4 8 -0.000000182 0.000001429 0.000000583 5 7 -0.000000004 -0.000001067 0.000003017 6 7 0.000000076 -0.000000193 -0.000001370 7 7 -0.000000133 0.000000385 0.000003708 8 7 0.000000001 -0.000001077 0.000005291 9 7 -0.000000311 0.000002484 -0.000000033 10 6 0.000000009 0.000000057 0.000000135 11 6 0.000000059 -0.000000305 -0.000001688 12 6 0.000000133 -0.000001395 0.000001303 13 6 -0.000000065 0.000000410 -0.000000028 14 6 -0.000000008 0.000001088 -0.000002872 15 6 0.000000202 -0.000001108 -0.000001641 16 6 0.000000080 -0.000000792 -0.000000393 17 6 -0.000000260 0.000001979 0.000000324 18 6 0.000000256 -0.000001225 -0.000001421 19 6 0.000000064 -0.000000490 -0.000000494 20 6 -0.000000325 0.000002336 0.000000290 21 6 0.000000007 -0.000001848 0.000003819 22 6 0.000000385 -0.000002812 -0.000001911 23 6 -0.000000086 0.000001093 -0.000000140 24 6 0.000000096 -0.000000465 -0.000001129 25 6 -0.000000292 0.000000207 0.000005143 26 6 0.000000161 -0.000001353 -0.000001328 27 6 -0.000000104 0.000001236 -0.000000799 28 6 0.000000082 -0.000000611 -0.000000966 29 6 -0.000000229 0.000001951 -0.000000456 30 6 -0.000000083 0.000001083 -0.000000612 31 6 -0.000000190 0.000001803 -0.000000276 32 1 0.000000257 -0.000001367 -0.000002123 33 1 0.000000129 -0.000001494 0.000001441 34 1 0.000000265 -0.000002501 0.000000883 35 1 -0.000000158 0.000002069 -0.000002444 36 1 -0.000000074 0.000001578 -0.000002904 37 1 0.000000073 0.000000728 -0.000004105 38 1 -0.000000249 0.000001569 0.000001815 39 1 -0.000000381 0.000002945 0.000000659 40 1 0.000000215 -0.000001464 -0.000000809 41 1 -0.000000455 0.000003570 0.000000544 42 1 0.000000235 -0.000003041 0.000003451 43 1 0.000000517 -0.000003811 -0.000002012 44 1 -0.000000373 0.000001193 0.000006080 45 1 0.000000439 -0.000002602 -0.000001607 46 1 -0.000000211 0.000001922 -0.000000633 47 1 0.000000199 -0.000001301 -0.000001093 48 1 -0.000000399 0.000003282 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001647 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 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= -3.59D-11 DEPred=-7.06D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.09220428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75630 0.24370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94529 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19318 -0.00000 -0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 -0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 -0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 -0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 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 0.000196 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.149310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715027 2.562898 2 9 0 -3.569148 -1.141912 1.732303 3 9 0 -7.010465 -1.112026 -1.437642 4 8 0 -0.873478 0.289552 -1.258811 5 7 0 -2.130175 2.040750 0.730067 6 7 0 1.550136 -1.017923 0.230138 7 7 0 -1.822787 2.742875 -0.382998 8 7 0 -3.484093 3.761728 0.750074 9 7 0 8.660261 0.931197 -1.670438 10 6 0 -1.561193 -0.210087 -0.138940 11 6 0 -0.886808 -1.562546 0.256353 12 6 0 -1.437751 0.801621 1.025198 13 6 0 -3.038173 -0.457741 -0.476161 14 6 0 -0.805402 -2.514175 -0.940402 15 6 0 0.478310 -1.383650 0.866427 16 6 0 -3.968969 -0.907085 0.462157 17 6 0 -3.519359 -0.243064 -1.770075 18 6 0 2.652043 -0.968846 1.055474 19 6 0 -5.304213 -1.134366 0.171245 20 6 0 -4.851051 -0.457101 -2.113414 21 6 0 -3.121560 2.659948 1.389471 22 6 0 2.404127 -1.316484 2.361222 23 6 0 -5.722500 -0.899725 -1.130331 24 6 0 3.948670 -0.565584 0.491671 25 6 0 -2.665017 3.762552 -0.327508 26 6 0 5.114068 -0.524509 1.273169 27 6 0 4.033054 -0.210045 -0.863126 28 6 0 6.325891 -0.140839 0.723269 29 6 0 5.239934 0.175263 -1.424906 30 6 0 6.396348 0.212326 -0.632998 31 6 0 7.644097 0.608519 -1.204835 32 1 0 -1.527235 -2.012064 1.021177 33 1 0 -0.379698 1.026515 1.181849 34 1 0 -1.858877 0.401604 1.947342 35 1 0 -0.152150 -2.101142 -1.710387 36 1 0 -1.796908 -2.678381 -1.369992 37 1 0 -0.404143 -3.480188 -0.623054 38 1 0 -1.071876 1.244863 -1.315695 39 1 0 -2.815573 0.094709 -2.522313 40 1 0 -5.989141 -1.481738 0.935476 41 1 0 -5.210962 -0.286961 -3.121832 42 1 0 -3.534996 2.283515 2.314806 43 1 0 3.087241 -1.361421 3.197297 44 1 0 -2.679257 4.528705 -1.090676 45 1 0 5.081644 -0.795533 2.323142 46 1 0 3.134232 -0.240256 -1.468395 47 1 0 7.219892 -0.113311 1.336981 48 1 0 5.293196 0.448304 -2.473500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611296 4.273463 6.297539 0.000000 5 N 5.076284 3.633794 6.201305 2.932851 0.000000 6 N 2.562360 5.336566 8.722054 3.130553 4.811455 7 N 5.931077 4.755612 6.548629 2.772549 1.351437 8 N 7.156861 5.001770 6.401162 4.786119 2.189808 9 N 9.352730 12.862148 15.805081 9.564169 11.109772 10 C 3.861723 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369597 2.392941 3.841108 12 C 3.672936 2.969877 6.386138 2.407761 1.449826 13 C 5.017727 2.372201 4.139037 2.420101 2.919230 14 C 3.916045 4.082248 6.380915 2.822570 5.029198 15 C 1.749974 4.146093 7.839914 3.023834 4.306891 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259456 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260293 9.979989 4.400998 5.659785 19 C 6.536645 2.333969 2.345274 4.868676 4.524175 20 C 7.405257 4.111178 2.355560 4.136293 4.661310 21 C 5.959633 3.843437 6.110968 4.205478 1.342037 22 C 1.712012 6.008829 10.154196 5.140689 5.872953 23 C 7.497743 3.590300 1.341031 4.994387 5.001227 24 C 3.979155 7.641264 11.141072 5.200823 6.618321 25 C 7.073209 5.395743 6.623958 4.017295 2.090245 26 C 4.702502 8.717237 12.437763 6.551666 7.704192 27 C 4.977128 8.086910 11.095177 4.947750 6.752017 28 C 6.077593 9.996604 13.545151 7.479625 8.732951 29 C 6.294651 9.450018 12.317855 6.116736 7.902054 30 C 6.767109 10.331492 13.496073 7.297122 8.826249 31 C 8.191692 11.722954 14.757055 8.523717 10.066357 32 H 2.767193 2.330724 6.076320 3.305023 4.107747 33 H 3.271506 3.895852 7.443262 2.596873 2.072908 34 H 3.416523 2.313809 6.347287 3.356036 2.059651 35 H 4.384800 4.944503 6.934639 2.537647 5.198429 36 H 4.784307 3.889191 5.444191 3.110259 5.176052 37 H 3.821176 4.586120 7.065071 3.851675 5.940613 38 H 5.208531 4.606881 6.390354 0.977352 2.436919 39 H 6.469766 4.494315 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841435 5.228933 41 H 8.360945 5.195106 2.599123 4.755732 5.454046 42 H 5.867125 3.474770 6.139173 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186268 6.699509 44 H 8.006389 6.396641 7.120224 4.610805 3.131536 45 H 4.433270 8.677860 12.667389 7.033582 7.911556 46 H 4.909593 7.482830 10.182131 4.048007 6.144119 47 H 6.775664 10.845168 14.532687 8.508999 9.614160 48 H 7.118506 9.937741 12.445389 6.287173 8.240459 6 7 8 9 10 6 N 0.000000 7 N 5.088825 0.000000 8 N 6.961240 2.254297 0.000000 9 N 7.613484 10.716061 12.702603 0.000000 10 C 3.235612 2.974556 4.501467 10.398372 0.000000 11 C 2.497197 4.452132 5.944540 10.053745 1.562114 12 C 3.587524 2.428937 3.609078 10.452420 1.547258 13 C 4.676029 3.424878 4.416607 11.840980 1.535096 14 C 3.026135 5.383526 7.029940 10.099619 2.553896 15 C 1.299012 4.887159 6.495314 8.873473 2.558825 16 C 5.525092 4.317708 4.702746 12.939270 2.577695 17 C 5.504637 3.703805 4.731887 12.236501 2.548745 18 C 1.377602 5.989172 7.753952 6.865817 4.444514 19 C 6.855591 5.240278 5.255437 14.236041 3.867907 20 C 6.839733 4.733347 5.278888 13.589670 3.844831 21 C 6.057683 2.198939 1.324455 12.294833 3.606644 22 C 2.315159 6.471162 7.940729 7.774675 4.816502 23 C 7.399735 5.388396 5.502321 14.508887 4.333005 24 C 2.454787 6.709744 8.604556 5.395753 5.557216 25 C 6.397767 1.323696 1.353540 11.750828 4.127450 26 C 3.746062 7.844657 9.621530 4.833155 6.830229 27 C 2.830685 6.575799 8.653606 4.833759 5.640927 28 C 4.880603 8.714390 10.557772 3.511179 7.934374 29 C 4.216334 7.586846 9.679976 3.511461 6.932354 30 C 5.073883 8.603508 10.589347 2.591980 7.984046 31 C 6.468449 9.739240 11.730347 1.163398 9.302883 32 H 3.329305 4.966740 6.102415 10.940414 2.143396 33 H 2.968120 2.734437 4.159939 9.479741 2.160925 34 H 4.072495 3.303534 3.919849 11.136474 2.194391 35 H 2.799424 5.293155 7.178368 9.319617 2.833891 36 H 4.064510 5.510431 6.986865 11.066693 2.768307 37 H 3.257283 6.387229 7.988550 10.135124 3.502384 38 H 3.792723 1.917768 4.052259 9.743650 1.934182 39 H 5.279521 3.546135 4.960087 11.537771 2.710504 40 H 7.586391 6.078178 5.814085 15.073753 4.730559 41 H 7.581719 5.306680 5.862220 14.000046 4.714273 42 H 6.411232 3.228129 2.153158 12.900978 4.016816 43 H 3.359274 7.332949 8.684354 7.746579 5.836437 44 H 7.099112 2.103221 2.150437 11.910620 4.961050 45 H 4.111164 8.216732 9.829294 5.633541 7.108578 46 H 2.449313 5.886357 8.046099 5.652444 4.880100 47 H 5.847183 9.637747 11.398933 3.494314 8.904783 48 H 4.844582 7.763535 9.920233 3.495028 7.270922 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815504 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676213 4.456667 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829493 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439055 22 C 3.914240 4.585996 6.197324 4.757758 2.438790 23 C 5.074066 5.089200 2.798017 5.178839 6.532325 24 C 4.942788 5.582780 7.054383 5.333764 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174297 6.689278 8.338084 6.625616 4.732210 27 C 5.223747 5.875282 7.086138 5.359631 4.123701 28 C 7.366293 7.826463 9.445886 7.697783 5.979906 29 C 6.586621 7.140505 8.356307 6.634298 5.509399 30 C 7.548872 8.029321 9.459587 7.706718 6.310198 31 C 8.923280 9.353625 10.760055 9.011946 7.720581 32 H 1.094152 2.815110 2.634554 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167458 4.190731 3.543051 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733130 3.787112 3.751508 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608565 6.468563 41 H 5.633611 5.711392 3.427791 5.397044 7.033972 42 H 5.103167 2.873593 3.943452 6.408189 5.626058 43 H 4.947996 5.465558 7.199419 5.796729 3.498567 44 H 6.490817 4.461997 5.036973 7.289450 6.982580 45 H 6.362573 6.836524 8.595443 6.947068 4.864009 46 H 4.570772 5.310983 6.255430 4.579322 3.716539 47 H 8.305818 8.711434 10.422764 8.680781 6.876344 48 H 7.048976 7.594167 8.615219 6.951228 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647830 6.826177 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781764 4.309112 6.827458 4.543662 4.997733 22 C 6.662613 7.301201 1.373788 8.015464 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925056 7.809672 1.470285 9.275884 9.177872 25 C 4.912166 4.342333 7.250510 5.585151 5.076778 26 C 9.127194 9.158417 2.511253 10.494128 10.525069 27 C 8.140923 7.606747 2.482740 9.439748 8.975053 28 C 10.326638 10.156582 3.780623 11.685510 11.535633 29 C 9.462367 8.776067 3.762772 10.744387 10.134195 30 C 10.482950 9.991075 4.273866 11.805232 11.364143 31 C 11.829592 11.210149 5.702428 13.137351 12.573376 32 H 2.737799 3.858627 4.307650 3.969672 4.826108 33 H 4.140003 4.492566 3.631651 5.471889 5.749162 34 H 2.893256 4.122134 4.798120 4.169420 5.116661 35 H 4.551245 3.846311 4.098241 5.569465 4.994494 36 H 3.348449 3.009597 5.347762 4.130446 3.848967 37 H 4.528413 4.636723 4.297042 5.490399 5.579894 38 H 4.023032 2.900096 4.938677 5.077833 4.220805 39 H 3.352757 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714911 4.803134 7.102339 4.405325 5.371416 43 H 7.581393 8.341024 2.220567 8.923287 9.593640 44 H 5.798488 4.892559 7.953100 6.368140 5.533619 45 H 9.240633 9.541326 2.745902 10.611856 10.883749 46 H 7.391018 6.660427 2.670817 8.642638 8.014225 47 H 11.251044 11.180435 4.655795 12.619615 12.559103 48 H 9.810345 8.867577 4.630082 11.036512 10.190935 21 22 23 24 25 21 C 0.000000 22 C 6.876738 0.000000 23 C 5.077948 8.854755 0.000000 24 C 7.822931 2.538639 9.811935 0.000000 25 C 2.090977 7.663035 5.632899 7.946363 0.000000 26 C 8.830620 3.025701 11.106250 1.403773 9.025255 27 C 8.031161 3.778099 9.783552 1.403212 7.805932 28 C 9.876364 4.409678 12.213741 2.425948 9.857841 29 C 9.165640 4.960028 11.018953 2.426825 8.749925 30 C 10.033534 5.219238 12.179921 2.803774 9.736825 31 C 11.262245 6.624175 13.451627 4.232355 10.816445 32 H 4.950273 4.211314 4.844226 5.688429 6.038186 33 H 3.198283 3.824951 6.132055 4.663250 3.871271 34 H 2.646829 4.614794 5.108142 6.064819 4.137726 35 H 6.410498 4.871164 5.727885 4.901400 6.527615 36 H 6.153624 5.781472 4.316402 6.398544 6.582249 37 H 7.009699 4.633994 5.933046 5.355792 7.593166 38 H 3.677172 5.671227 5.124638 5.634730 3.139008 39 H 4.687870 7.285990 3.372942 7.434721 4.277020 40 H 5.057934 8.515105 2.162728 9.989815 6.336206 41 H 5.779423 9.439989 2.145514 9.850579 5.539732 42 H 1.081145 6.945166 5.175631 8.212579 3.150593 43 H 7.615041 1.080595 9.826142 2.948869 8.471590 44 H 3.136721 8.480721 6.223404 8.507939 1.081489 45 H 8.950119 2.727991 11.343141 2.165824 9.370851 46 H 7.464148 4.044414 8.887681 2.147325 7.138304 47 H 10.706976 5.068361 13.198923 3.408810 10.747291 48 H 9.519560 5.902181 11.178857 3.409979 8.883844 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078479 7.520791 8.394485 33 H 5.709245 5.018305 6.821872 6.253005 7.061967 34 H 7.066410 6.556500 8.293553 7.862341 8.651168 35 H 6.254632 4.670122 7.192391 5.859871 7.028210 36 H 7.706299 6.351225 8.763602 7.593645 8.719449 37 H 6.540822 5.517263 7.632640 6.772067 7.738310 38 H 6.935330 5.327466 7.797724 6.402728 7.570111 39 H 8.812963 7.053331 9.703383 8.130313 9.404405 40 H 11.149510 10.261412 12.389635 11.593498 12.598822 41 H 11.224024 9.516276 12.161626 10.597851 11.881635 42 H 9.152940 8.578605 10.278500 9.768806 10.564609 43 H 2.917313 4.325190 4.254349 5.325434 5.300757 44 H 9.584292 8.219650 10.304743 9.043106 10.060179 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872978 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381663 3.252017 0.000000 34 H 10.014267 2.606446 1.778893 0.000000 35 H 8.269179 3.059450 4.266033 4.749277 0.000000 36 H 9.998178 2.496876 4.716633 4.527124 1.776036 37 H 9.046003 2.473907 4.854754 4.877652 1.774137 38 H 8.739875 4.034339 2.600868 3.460905 3.492481 39 H 10.554831 4.319100 4.530183 4.581186 3.546097 40 H 13.957625 4.494129 6.149624 4.650799 6.438534 41 H 13.028021 5.806061 6.602121 6.116137 5.556529 42 H 11.839156 4.914934 3.580439 2.546761 6.846242 43 H 6.635086 5.143173 4.667327 5.397660 5.926736 44 H 11.043213 6.969127 4.766307 5.189946 7.122161 45 H 4.580846 6.844877 5.869299 7.053027 6.735471 46 H 4.596604 5.573736 4.579979 6.083615 3.784410 47 H 2.676157 8.956407 7.686159 9.113820 8.221005 48 H 2.676176 8.048879 6.773303 8.408220 6.060843 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822004 0.000000 39 H 3.171049 4.711907 2.412314 0.000000 40 H 4.931729 6.133109 6.056535 4.951063 0.000000 41 H 4.521460 6.288569 4.768716 2.498597 4.300559 42 H 6.420209 7.187039 4.508469 5.357812 4.701330 43 H 6.815382 5.592318 6.667689 8.347303 9.354733 44 H 7.266268 8.338896 3.663049 4.661382 7.154443 45 H 8.031116 6.780951 7.434390 9.307900 11.178496 46 H 5.501843 4.871535 4.463210 6.051704 9.516081 47 H 9.757559 8.561746 8.811058 10.753975 13.285795 48 H 7.827098 7.163580 6.518371 8.116622 11.943087 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485516 7.610412 0.000000 44 H 5.807389 4.167790 9.291545 0.000000 45 H 11.655219 9.150251 2.249893 10.011656 0.000000 46 H 8.507544 8.072213 4.798739 7.528766 4.298429 47 H 13.207471 11.062030 4.700782 11.199776 2.451539 48 H 10.549801 10.209449 6.348171 9.062112 4.959804 46 47 48 46 H 0.000000 47 H 4.957707 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741166 0.0623070 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3358950900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3363 1648. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1661. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003243 -0.000002087 2 9 0.000000321 -0.000002313 -0.000000819 3 9 -0.000000202 0.000001383 -0.000000219 4 8 -0.000000251 0.000001568 0.000000593 5 7 -0.000000111 -0.000000794 0.000002689 6 7 0.000000190 -0.000000336 -0.000001441 7 7 -0.000000187 0.000000159 0.000004123 8 7 -0.000000368 -0.000000919 0.000005419 9 7 -0.000000280 0.000002438 -0.000000044 10 6 -0.000000096 0.000000177 0.000000100 11 6 0.000000117 -0.000000493 -0.000001655 12 6 0.000000004 -0.000001148 0.000001366 13 6 -0.000000156 0.000000359 -0.000000009 14 6 -0.000000041 0.000001057 -0.000002891 15 6 0.000000118 -0.000000901 -0.000001564 16 6 0.000000224 -0.000000758 -0.000000530 17 6 -0.000000149 0.000001981 0.000000515 18 6 0.000000136 -0.000001210 -0.000001515 19 6 0.000000203 -0.000000505 -0.000000342 20 6 -0.000000228 0.000002365 0.000000223 21 6 0.000000424 -0.000002253 0.000003898 22 6 0.000000439 -0.000002724 -0.000001798 23 6 -0.000000216 0.000001098 -0.000000173 24 6 0.000000114 -0.000000413 -0.000001198 25 6 -0.000000014 0.000000103 0.000004932 26 6 0.000000256 -0.000001343 -0.000001241 27 6 -0.000000151 0.000001231 -0.000000715 28 6 0.000000151 -0.000000645 -0.000000876 29 6 -0.000000339 0.000002018 -0.000000524 30 6 -0.000000173 0.000001026 -0.000000542 31 6 -0.000000113 0.000001870 -0.000000322 32 1 0.000000267 -0.000001340 -0.000002162 33 1 0.000000075 -0.000001518 0.000001435 34 1 0.000000310 -0.000002500 0.000000847 35 1 -0.000000155 0.000002073 -0.000002441 36 1 -0.000000055 0.000001580 -0.000002901 37 1 0.000000065 0.000000717 -0.000004098 38 1 -0.000000217 0.000001501 0.000001763 39 1 -0.000000412 0.000002931 0.000000663 40 1 0.000000178 -0.000001477 -0.000000819 41 1 -0.000000482 0.000003563 0.000000517 42 1 0.000000199 -0.000002998 0.000003429 43 1 0.000000541 -0.000003806 -0.000002053 44 1 -0.000000408 0.000001235 0.000006060 45 1 0.000000358 -0.000002663 -0.000001676 46 1 -0.000000194 0.000001943 -0.000000661 47 1 0.000000229 -0.000001343 -0.000001121 48 1 -0.000000379 0.000003268 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006060 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000060 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 5.00D-12 DEPred=-1.15D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-3.99791015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46241 0.53759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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-0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.810974D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.714999 2.562906 2 9 0 -3.569150 -1.141919 1.732299 3 9 0 -7.010457 -1.112044 -1.437657 4 8 0 -0.873478 0.289564 -1.258802 5 7 0 -2.130190 2.040754 0.730073 6 7 0 1.550139 -1.017917 0.230140 7 7 0 -1.822799 2.742882 -0.382988 8 7 0 -3.484118 3.761724 0.750077 9 7 0 8.660271 0.931160 -1.670453 10 6 0 -1.561195 -0.210079 -0.138935 11 6 0 -0.886804 -1.562537 0.256358 12 6 0 -1.437761 0.801627 1.025205 13 6 0 -3.038172 -0.457739 -0.476162 14 6 0 -0.805395 -2.514165 -0.940397 15 6 0 0.478312 -1.383636 0.866432 16 6 0 -3.968969 -0.907092 0.462152 17 6 0 -3.519355 -0.243061 -1.770077 18 6 0 2.652046 -0.968835 1.055477 19 6 0 -5.304210 -1.134379 0.171235 20 6 0 -4.851044 -0.457105 -2.113421 21 6 0 -3.121582 2.659944 1.389473 22 6 0 2.404129 -1.316460 2.361228 23 6 0 -5.722494 -0.899737 -1.130341 24 6 0 3.948675 -0.565582 0.491670 25 6 0 -2.665035 3.762554 -0.327502 26 6 0 5.114077 -0.524525 1.273162 27 6 0 4.033056 -0.210035 -0.863125 28 6 0 6.325901 -0.140865 0.723260 29 6 0 5.239937 0.175263 -1.424908 30 6 0 6.396356 0.212309 -0.633005 31 6 0 7.644107 0.608491 -1.204847 32 1 0 -1.527231 -2.012056 1.021182 33 1 0 -0.379710 1.026526 1.181861 34 1 0 -1.858889 0.401607 1.947347 35 1 0 -0.152145 -2.101130 -1.710381 36 1 0 -1.796901 -2.678375 -1.369986 37 1 0 -0.404133 -3.480177 -0.623048 38 1 0 -1.071879 1.244874 -1.315686 39 1 0 -2.815568 0.094717 -2.522311 40 1 0 -5.989139 -1.481757 0.935463 41 1 0 -5.210954 -0.286964 -3.121840 42 1 0 -3.535021 2.283507 2.314805 43 1 0 3.087243 -1.361390 3.197304 44 1 0 -2.679275 4.528709 -1.090668 45 1 0 5.081655 -0.795558 2.323133 46 1 0 3.134230 -0.240234 -1.468390 47 1 0 7.219905 -0.113351 1.336967 48 1 0 5.293197 0.448310 -2.473501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611290 4.273462 6.297540 0.000000 5 N 5.076276 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336570 8.722053 3.130555 4.811467 7 N 5.931067 4.755614 6.548632 2.772550 1.351436 8 N 7.156853 5.001771 6.401162 4.786119 2.189808 9 N 9.352730 12.862159 15.805081 9.564177 11.109805 10 C 3.861719 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672929 2.969877 6.386138 2.407761 1.449826 13 C 5.017726 2.372201 4.139037 2.420102 2.919230 14 C 3.916049 4.082242 6.380909 2.822573 5.029198 15 C 1.749974 4.146095 7.839914 3.023831 4.306892 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259455 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260298 9.979989 4.400997 5.659796 19 C 6.536647 2.333969 2.345274 4.868676 4.524176 20 C 7.405257 4.111178 2.355560 4.136293 4.661309 21 C 5.959626 3.843438 6.110967 4.205477 1.342037 22 C 1.712012 6.008833 10.154198 5.140685 5.872954 23 C 7.497745 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641271 11.141072 5.200826 6.618340 25 C 7.073199 5.395745 6.623960 4.017295 2.090244 26 C 4.702502 8.717248 12.437767 6.551671 7.704220 27 C 4.977128 8.086914 11.095174 4.947751 6.752032 28 C 6.077593 9.996615 13.545154 7.479632 8.732982 29 C 6.294650 9.450024 12.317852 6.116739 7.902074 30 C 6.767109 10.331500 13.496073 7.297127 8.826277 31 C 8.191692 11.722964 14.757055 8.523724 10.066388 32 H 2.767195 2.330721 6.076321 3.305023 4.107745 33 H 3.271495 3.895852 7.443262 2.596874 2.072908 34 H 3.416518 2.313809 6.347286 3.356036 2.059650 35 H 4.384803 4.944498 6.934632 2.537649 5.198431 36 H 4.784311 3.889182 5.444184 3.110262 5.176051 37 H 3.821183 4.586113 7.065065 3.851677 5.940613 38 H 5.208523 4.606882 6.390356 0.977352 2.436920 39 H 6.469764 4.494314 4.497759 2.325110 3.851598 40 H 6.938154 2.570367 2.609880 5.841436 5.228935 41 H 8.360945 5.195106 2.599123 4.755732 5.454045 42 H 5.867120 3.474770 6.139169 4.881628 2.131631 43 H 2.446142 6.819235 11.113441 6.186262 6.699508 44 H 8.006378 6.396643 7.120227 4.610805 3.131536 45 H 4.433269 8.677873 12.667394 7.033588 7.911587 46 H 4.909593 7.482830 10.182125 4.048004 6.144125 47 H 6.775664 10.845181 14.532692 8.509008 9.614196 48 H 7.118506 9.937745 12.445384 6.287176 8.240476 6 7 8 9 10 6 N 0.000000 7 N 5.088836 0.000000 8 N 6.961253 2.254297 0.000000 9 N 7.613483 10.716094 12.702647 0.000000 10 C 3.235617 2.974556 4.501466 10.398382 0.000000 11 C 2.497197 4.452132 5.944539 10.053745 1.562114 12 C 3.587536 2.428937 3.609078 10.452445 1.547258 13 C 4.676031 3.424879 4.416605 11.840986 1.535096 14 C 3.026130 5.383527 7.029939 10.099609 2.553896 15 C 1.299012 4.887159 6.495315 8.873473 2.558825 16 C 5.525094 4.317710 4.702746 12.939277 2.577694 17 C 5.504638 3.703806 4.731884 12.236503 2.548745 18 C 1.377602 5.989180 7.753965 6.865817 4.444517 19 C 6.855592 5.240281 5.255437 14.236046 3.867906 20 C 6.839732 4.733348 5.278885 13.589671 3.844831 21 C 6.057697 2.198939 1.324455 12.294873 3.606643 22 C 2.315159 6.471159 7.940731 7.774675 4.816501 23 C 7.399735 5.388398 5.502320 14.508889 4.333005 24 C 2.454787 6.709760 8.604578 5.395753 5.557221 25 C 6.397778 1.323696 1.353540 11.750867 4.127449 26 C 3.746062 7.844682 9.621564 4.833155 6.830238 27 C 2.830685 6.575811 8.653623 4.833759 5.640930 28 C 4.880603 8.714419 10.557812 3.511179 7.934384 29 C 4.216334 7.586865 9.680000 3.511461 6.932360 30 C 5.073883 8.603535 10.589382 2.591980 7.984054 31 C 6.468448 9.739270 11.730387 1.163398 9.302892 32 H 3.329304 4.966739 6.102413 10.940412 2.143396 33 H 2.968137 2.734435 4.159939 9.479771 2.160925 34 H 4.072507 3.303534 3.919849 11.136500 2.194391 35 H 2.799419 5.293158 7.178368 9.319606 2.833891 36 H 4.064505 5.510432 6.986862 11.066683 2.768308 37 H 3.257275 6.387230 7.988548 10.135106 3.502384 38 H 3.792727 1.917768 4.052259 9.743666 1.934183 39 H 5.279521 3.546135 4.960083 11.537773 2.710504 40 H 7.586392 6.078181 5.814086 15.073758 4.730559 41 H 7.581717 5.306682 5.862216 14.000044 4.714273 42 H 6.411246 3.228129 2.153158 12.901018 4.016815 43 H 3.359273 7.332943 8.684353 7.746579 5.836435 44 H 7.099122 2.103221 2.150437 11.910660 4.961049 45 H 4.111164 8.216760 9.829333 5.633541 7.108588 46 H 2.449314 5.886359 8.046104 5.652444 4.880100 47 H 5.847183 9.637781 11.398980 3.494314 8.904794 48 H 4.844583 7.763550 9.920253 3.495027 7.270926 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910657 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815498 4.490974 17 C 3.574601 3.638407 1.397082 3.634812 4.922746 18 C 3.676212 4.456678 5.914873 4.280824 2.221017 19 C 4.438923 4.407585 2.451916 4.835170 5.829493 20 C 4.749003 4.804776 2.442769 4.687724 6.175761 21 C 4.909941 2.534025 3.634213 6.128982 5.439058 22 C 3.914240 4.585997 6.197324 4.757759 2.438790 23 C 5.074065 5.089200 2.798017 5.178834 6.532324 24 C 4.942788 5.582797 7.054386 5.333758 3.585119 25 C 5.644430 3.478952 4.239364 6.575037 6.147307 26 C 6.174296 6.689301 8.338091 6.625607 4.732210 27 C 5.223747 5.875295 7.086139 5.359627 4.123701 28 C 7.366293 7.826488 9.445893 7.697772 5.979906 29 C 6.586620 7.140521 8.356310 6.634291 5.509399 30 C 7.548872 8.029343 9.459592 7.706709 6.310197 31 C 8.923280 9.353649 10.760061 9.011936 7.720581 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795880 1.092974 3.466915 4.149901 2.577708 34 H 2.768077 1.089821 2.828883 4.236819 3.133365 35 H 2.167458 4.190733 3.543048 1.090968 2.748134 36 H 2.172180 4.239851 2.696460 1.092975 3.443038 37 H 2.164179 4.703081 4.011841 1.093115 2.718960 38 H 3.222907 2.410417 2.733131 3.787114 3.751506 39 H 3.766646 3.870780 2.131077 3.653699 4.951642 40 H 5.147963 5.092832 3.427755 5.608557 6.468564 41 H 5.633611 5.711391 3.427791 5.397042 7.033971 42 H 5.103166 2.873592 3.943448 6.408186 5.626061 43 H 4.947997 5.465557 7.199419 5.796730 3.498567 44 H 6.490817 4.461997 5.036972 7.289450 6.982580 45 H 6.362572 6.836549 8.595451 6.947057 4.864009 46 H 4.570772 5.310988 6.255428 4.579322 3.716539 47 H 8.305817 8.711462 10.422773 8.680769 6.876344 48 H 7.048976 7.594181 8.615220 6.951223 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647833 6.826177 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781763 4.309109 6.827472 4.543661 4.997730 22 C 6.662615 7.301200 1.373788 8.015467 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386288 24 C 7.925060 7.809673 1.470285 9.275887 9.177871 25 C 4.912167 4.342331 7.250519 5.585153 5.076777 26 C 9.127202 9.158421 2.511253 10.494135 10.525072 27 C 8.140924 7.606745 2.482740 9.439749 8.975050 28 C 10.326646 10.156586 3.780623 11.685516 11.535635 29 C 9.462370 8.776066 3.762772 10.744388 10.134192 30 C 10.482956 9.991076 4.273865 11.805236 11.364143 31 C 11.829598 11.210151 5.702428 13.137355 12.573377 32 H 2.737799 3.858630 4.307649 3.969672 4.826110 33 H 4.140004 4.492566 3.631665 5.471889 5.749162 34 H 2.893256 4.122133 4.798133 4.169420 5.116660 35 H 4.551239 3.846308 4.098237 5.569458 4.994489 36 H 3.348441 3.009596 5.347759 4.130436 3.848964 37 H 4.528408 4.636722 4.297036 5.490392 5.579892 38 H 4.023033 2.900097 4.938678 5.077835 4.220807 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657227 1.083440 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714909 4.803129 7.102354 4.405322 5.371411 43 H 7.581395 8.341022 2.220567 8.923290 9.593640 44 H 5.798490 4.892558 7.953107 6.368143 5.533619 45 H 9.240643 9.541330 2.745902 10.611864 10.883753 46 H 7.391017 6.660422 2.670817 8.642635 8.014219 47 H 11.251055 11.180441 4.655795 12.619623 12.559107 48 H 9.810346 8.867574 4.630082 11.036511 10.190931 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077947 8.854757 0.000000 24 C 7.822953 2.538639 9.811936 0.000000 25 C 2.090977 7.663033 5.632900 7.946381 0.000000 26 C 8.830654 3.025701 11.106254 1.403773 9.025285 27 C 8.031178 3.778099 9.783550 1.403212 7.805946 28 C 9.876401 4.409679 12.213745 2.425948 9.857876 29 C 9.165663 4.960028 11.018952 2.426825 8.749946 30 C 10.033567 5.219238 12.179922 2.803774 9.736857 31 C 11.262282 6.624175 13.451629 4.232355 10.816481 32 H 4.950271 4.211314 4.844227 5.688428 6.038184 33 H 3.198283 3.824951 6.132055 4.663271 3.871270 34 H 2.646829 4.614799 5.108141 6.064837 4.137725 35 H 6.410498 4.871165 5.727878 4.901394 6.527616 36 H 6.153620 5.781472 4.316395 6.398539 6.582248 37 H 7.009697 4.633995 5.933041 5.355782 7.593166 38 H 3.677172 5.671222 5.124640 5.634736 3.139007 39 H 4.687866 7.285987 3.372942 7.434720 4.277017 40 H 5.057934 8.515109 2.162728 9.989819 6.336209 41 H 5.779419 9.439988 2.145514 9.850577 5.539731 42 H 1.081145 6.945172 5.175627 8.212602 3.150593 43 H 7.615043 1.080595 9.826144 2.948869 8.471585 44 H 3.136721 8.480718 6.223406 8.507956 1.081489 45 H 8.950157 2.727991 11.343147 2.165823 9.370884 46 H 7.464154 4.044414 8.887676 2.147325 7.138307 47 H 10.707020 5.068362 13.198929 3.408811 10.747332 48 H 9.519580 5.902181 11.178854 3.409979 8.883861 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141228 8.078478 7.520790 8.394484 33 H 5.709273 5.018322 6.821902 6.253026 7.061994 34 H 7.066434 6.556514 8.293579 7.862357 8.651191 35 H 6.254623 4.670117 7.192380 5.859864 7.028200 36 H 7.706291 6.351221 8.763592 7.593639 8.719441 37 H 6.540805 5.517256 7.632622 6.772057 7.738294 38 H 6.935341 5.327470 7.797738 6.402735 7.570123 39 H 8.812965 7.053328 9.703386 8.130311 9.404406 40 H 11.149517 10.261413 12.389643 11.593499 12.598827 41 H 11.224025 9.516272 12.161626 10.597847 11.881633 42 H 9.152975 8.578623 10.278540 9.768830 10.564643 43 H 2.917313 4.325189 4.254349 5.325433 5.300757 44 H 9.584321 8.219663 10.304778 9.043126 10.060210 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381692 3.252015 0.000000 34 H 10.014292 2.606443 1.778893 0.000000 35 H 8.269168 3.059450 4.266038 4.749278 0.000000 36 H 9.998169 2.496876 4.716634 4.527121 1.776036 37 H 9.045986 2.473907 4.854756 4.877652 1.774137 38 H 8.739889 4.034339 2.600868 3.460906 3.492484 39 H 10.554832 4.319103 4.530183 4.581185 3.546097 40 H 13.957631 4.494128 6.149625 4.650800 6.438526 41 H 13.028019 5.806064 6.602121 6.116136 5.556524 42 H 11.839194 4.914931 3.580440 2.546761 6.846241 43 H 6.635086 5.143174 4.667324 5.397663 5.926737 44 H 11.043249 6.969126 4.766306 5.189946 7.122162 45 H 4.580847 6.844875 5.869327 7.053053 6.735460 46 H 4.596604 5.573737 4.579988 6.083622 3.784409 47 H 2.676157 8.956405 7.686191 9.113849 8.220993 48 H 2.676175 8.048879 6.773321 8.408235 6.060837 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990049 4.822006 0.000000 39 H 3.171053 4.711909 2.412314 0.000000 40 H 4.931719 6.133101 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420204 7.187036 4.508469 5.357807 4.701329 43 H 6.815383 5.592321 6.667681 8.347300 9.354738 44 H 7.266268 8.338896 3.663049 4.661379 7.154447 45 H 8.031106 6.780932 7.434403 9.307903 11.178505 46 H 5.501842 4.871534 4.463207 6.051698 9.516079 47 H 9.757548 8.561726 8.811074 10.753978 13.285805 48 H 7.827094 7.163572 6.518377 8.116618 11.943086 41 42 43 44 45 41 H 0.000000 42 H 6.242850 0.000000 43 H 10.485515 7.610417 0.000000 44 H 5.807388 4.167790 9.291538 0.000000 45 H 11.655222 9.150290 2.249893 10.011688 0.000000 46 H 8.507536 8.072220 4.798738 7.528767 4.298429 47 H 13.207473 11.062076 4.700783 11.199817 2.451540 48 H 10.549794 10.209469 6.348171 9.062130 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741168 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3354810821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3161 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003146 -0.000002101 2 9 0.000000320 -0.000002331 -0.000000737 3 9 -0.000000123 0.000001417 -0.000000190 4 8 -0.000000205 0.000001459 0.000000598 5 7 0.000000125 -0.000001098 0.000002880 6 7 0.000000063 -0.000000201 -0.000001334 7 7 -0.000000236 0.000000434 0.000003666 8 7 0.000000018 -0.000001128 0.000005167 9 7 -0.000000303 0.000002469 -0.000000027 10 6 0.000000033 0.000000054 0.000000059 11 6 0.000000134 -0.000000396 -0.000001668 12 6 0.000000127 -0.000001407 0.000001314 13 6 0.000000018 0.000000446 0.000000006 14 6 -0.000000022 0.000001093 -0.000002859 15 6 0.000000215 -0.000001076 -0.000001674 16 6 0.000000059 -0.000000809 -0.000000326 17 6 -0.000000315 0.000001984 0.000000260 18 6 0.000000193 -0.000001196 -0.000001476 19 6 0.000000048 -0.000000480 -0.000000520 20 6 -0.000000315 0.000002328 0.000000310 21 6 -0.000000062 -0.000001744 0.000003910 22 6 0.000000438 -0.000002825 -0.000001880 23 6 -0.000000121 0.000001103 -0.000000165 24 6 0.000000109 -0.000000446 -0.000001156 25 6 -0.000000271 0.000000240 0.000005253 26 6 0.000000207 -0.000001345 -0.000001306 27 6 -0.000000112 0.000001233 -0.000000754 28 6 0.000000109 -0.000000606 -0.000001001 29 6 -0.000000229 0.000001991 -0.000000450 30 6 -0.000000107 0.000001066 -0.000000574 31 6 -0.000000216 0.000001812 -0.000000283 32 1 0.000000243 -0.000001356 -0.000002131 33 1 0.000000141 -0.000001489 0.000001436 34 1 0.000000251 -0.000002526 0.000000915 35 1 -0.000000154 0.000002075 -0.000002446 36 1 -0.000000089 0.000001573 -0.000002914 37 1 0.000000070 0.000000725 -0.000004102 38 1 -0.000000282 0.000001553 0.000001834 39 1 -0.000000370 0.000002936 0.000000646 40 1 0.000000215 -0.000001458 -0.000000806 41 1 -0.000000444 0.000003563 0.000000553 42 1 0.000000231 -0.000003063 0.000003493 43 1 0.000000544 -0.000003818 -0.000002022 44 1 -0.000000376 0.000001154 0.000006110 45 1 0.000000384 -0.000002640 -0.000001624 46 1 -0.000000207 0.000001925 -0.000000654 47 1 0.000000206 -0.000001317 -0.000001102 48 1 -0.000000390 0.000003271 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006110 RMS 0.000001648 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 0.000000027 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= 6.82D-12 DEPred=-8.81D-12 R=-7.74D-01 Trust test=-7.74D-01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.24145774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437114D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 -0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 -0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00707 D2 3.12090 0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14008 -0.00000 0.00000 -0.00000 -0.00000 3.14008 D5 -2.80442 0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 -0.00000 -0.00000 -0.72516 D7 1.39733 -0.00000 0.00000 -0.00000 -0.00000 1.39732 D8 3.11386 0.00000 0.00000 0.00000 0.00000 3.11386 D9 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D11 1.10566 0.00000 0.00000 0.00000 0.00000 1.10567 D12 -3.11966 0.00000 0.00000 0.00000 0.00000 -3.11965 D13 2.12737 0.00000 0.00000 0.00000 0.00000 2.12738 D14 -2.06871 0.00000 0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D16 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D18 -3.11532 -0.00000 0.00000 -0.00000 -0.00000 -3.11532 D19 0.03312 -0.00000 0.00000 -0.00000 -0.00000 0.03312 D20 -0.00827 -0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12051 -0.00000 0.00000 -0.00000 -0.00000 -3.12051 D22 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D23 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13688 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14031 -0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92396 0.00000 0.00000 0.00001 0.00001 -0.92395 D31 1.24703 0.00000 0.00000 0.00001 0.00001 1.24704 D32 -2.98837 0.00000 0.00000 0.00001 0.00001 -2.98836 D33 -2.99408 0.00000 0.00000 0.00001 0.00001 -2.99407 D34 -0.82309 0.00000 0.00000 0.00001 0.00001 -0.82308 D35 1.22470 0.00000 0.00000 0.00001 0.00001 1.22470 D36 1.17224 0.00000 0.00000 0.00001 0.00001 1.17225 D37 -2.93995 0.00000 0.00000 0.00001 0.00001 -2.93994 D38 -0.89217 0.00000 0.00000 0.00001 0.00001 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92806 0.00000 0.00000 0.00002 0.00002 1.92808 D64 -1.24486 0.00000 0.00000 0.00002 0.00002 -1.24484 D65 -2.17194 0.00000 0.00000 0.00002 0.00002 -2.17192 D66 0.93832 0.00000 0.00000 0.00002 0.00002 0.93835 D67 -0.10967 0.00000 0.00000 0.00002 0.00002 -0.10965 D68 3.00059 0.00000 0.00000 0.00002 0.00002 3.00061 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 0.00000 0.00000 0.00000 0.00000 0.00788 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D88 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11644 -0.00000 0.00000 0.00000 0.00000 -3.11643 D90 0.02552 -0.00000 0.00000 0.00000 0.00000 0.02553 D91 0.02439 -0.00000 0.00000 0.00000 0.00000 0.02440 D92 -3.11683 0.00000 0.00000 0.00001 0.00001 -3.11683 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D102 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13939 -0.00000 0.00000 0.00000 0.00000 -3.13939 D105 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00126 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000031 0.000004 NO Predicted change in Energy=-5.208477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715047 2.562896 2 9 0 -3.569144 -1.141898 1.732311 3 9 0 -7.010470 -1.112019 -1.437625 4 8 0 -0.873479 0.289537 -1.258820 5 7 0 -2.130162 2.040751 0.730052 6 7 0 1.550133 -1.017926 0.230140 7 7 0 -1.822776 2.742868 -0.383019 8 7 0 -3.484072 3.761736 0.750055 9 7 0 8.660248 0.931237 -1.670426 10 6 0 -1.561192 -0.210093 -0.138945 11 6 0 -0.886810 -1.562553 0.256354 12 6 0 -1.437742 0.801621 1.025187 13 6 0 -3.038174 -0.457743 -0.476160 14 6 0 -0.805407 -2.514187 -0.940397 15 6 0 0.478308 -1.383659 0.866428 16 6 0 -3.968969 -0.907078 0.462164 17 6 0 -3.519362 -0.243073 -1.770074 18 6 0 2.652041 -0.968855 1.055476 19 6 0 -5.304214 -1.134355 0.171258 20 6 0 -4.851056 -0.457108 -2.113408 21 6 0 -3.121541 2.659957 1.389457 22 6 0 2.404126 -1.316503 2.361222 23 6 0 -5.722504 -0.899722 -1.130319 24 6 0 3.948666 -0.565586 0.491674 25 6 0 -2.665001 3.762549 -0.327532 26 6 0 5.114070 -0.524540 1.273165 27 6 0 4.033042 -0.210008 -0.863113 28 6 0 6.325891 -0.140860 0.723267 29 6 0 5.239920 0.175310 -1.424890 30 6 0 6.396340 0.212345 -0.632990 31 6 0 7.644087 0.608549 -1.204825 32 1 0 -1.527239 -2.012065 1.021179 33 1 0 -0.379688 1.026511 1.181834 34 1 0 -1.858867 0.401610 1.947335 35 1 0 -0.152153 -2.101159 -1.710383 36 1 0 -1.796914 -2.678391 -1.369987 37 1 0 -0.404152 -3.480200 -0.623045 38 1 0 -1.071874 1.244848 -1.315709 39 1 0 -2.815577 0.094691 -2.522316 40 1 0 -5.989142 -1.481719 0.935493 41 1 0 -5.210969 -0.286973 -3.121826 42 1 0 -3.534974 2.283533 2.314796 43 1 0 3.087241 -1.361444 3.197296 44 1 0 -2.679241 4.528697 -1.090705 45 1 0 5.081653 -0.795597 2.323130 46 1 0 3.134215 -0.240199 -1.468376 47 1 0 7.219896 -0.113354 1.336973 48 1 0 5.293175 0.448381 -2.473477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076297 3.633793 6.201306 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130552 4.811444 7 N 5.931092 4.755610 6.548627 2.772548 1.351436 8 N 7.156874 5.001769 6.401165 4.786120 2.189809 9 N 9.352730 12.862136 15.805078 9.564159 11.109737 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841109 12 C 3.672948 2.969876 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259459 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401001 5.659779 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843437 6.110971 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140697 5.872959 23 C 7.497742 3.590300 1.341031 4.994386 5.001228 24 C 3.979155 7.641256 11.141071 5.200822 6.618306 25 C 7.073223 5.395741 6.623958 4.017295 2.090244 26 C 4.702502 8.717233 12.437765 6.551672 7.704193 27 C 4.977127 8.086896 11.095173 4.947735 6.751976 28 C 6.077594 9.996598 13.545152 7.479628 8.732944 29 C 6.294650 9.450003 12.317850 6.116720 7.902009 30 C 6.767110 10.331481 13.496071 7.297115 8.826221 31 C 8.191692 11.722942 14.757052 8.523708 10.066324 32 H 2.767192 2.330724 6.076316 3.305023 4.107748 33 H 3.271522 3.895850 7.443262 2.596874 2.072908 34 H 3.416533 2.313807 6.347286 3.356036 2.059651 35 H 4.384795 4.944507 6.934645 2.537646 5.198429 36 H 4.784303 3.889198 5.444196 3.110255 5.176052 37 H 3.821166 4.586123 7.065073 3.851674 5.940613 38 H 5.208543 4.606880 6.390353 0.977352 2.436919 39 H 6.469770 4.494315 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609881 5.841435 5.228932 41 H 8.360946 5.195106 2.599123 4.755731 5.454048 42 H 5.867135 3.474771 6.139178 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186276 6.699517 44 H 8.006404 6.396639 7.120224 4.610804 3.131536 45 H 4.433271 8.677862 12.667393 7.033596 7.911576 46 H 4.909592 7.482812 10.182124 4.047980 6.144061 47 H 6.775665 10.845164 14.532689 8.509006 9.614162 48 H 7.118506 9.937723 12.445382 6.287149 8.240399 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613483 10.716026 12.702557 0.000000 10 C 3.235608 2.974555 4.501468 10.398360 0.000000 11 C 2.497198 4.452132 5.944541 10.053745 1.562114 12 C 3.587513 2.428937 3.609079 10.452394 1.547258 13 C 4.676026 3.424877 4.416609 11.840972 1.535096 14 C 3.026140 5.383524 7.029942 10.099629 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525088 4.317706 4.702747 12.939260 2.577695 17 C 5.504637 3.703805 4.731891 12.236496 2.548745 18 C 1.377602 5.989169 7.753945 6.865817 4.444512 19 C 6.855588 5.240276 5.255438 14.236034 3.867906 20 C 6.839733 4.733346 5.278892 13.589667 3.844831 21 C 6.057671 2.198939 1.324455 12.294792 3.606645 22 C 2.315159 6.471171 7.940734 7.774675 4.816505 23 C 7.399734 5.388394 5.502324 14.508883 4.333005 24 C 2.454786 6.709732 8.604538 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750785 4.127450 26 C 3.746062 7.844663 9.621531 4.833155 6.830231 27 C 2.830684 6.575757 8.653558 4.833759 5.640911 28 C 4.880603 8.714386 10.557762 3.511179 7.934373 29 C 4.216333 7.586799 9.679921 3.511461 6.932338 30 C 5.073882 8.603481 10.589312 2.591980 7.984037 31 C 6.468448 9.739208 11.730305 1.163398 9.302872 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968106 2.734438 4.159939 9.479711 2.160925 34 H 4.072483 3.303534 3.919849 11.136448 2.194391 35 H 2.799429 5.293153 7.178369 9.319626 2.833891 36 H 4.064513 5.510428 6.986867 11.066702 2.768307 37 H 3.257291 6.387228 7.988551 10.135143 3.502384 38 H 3.792719 1.917766 4.052259 9.743632 1.934182 39 H 5.279522 3.546137 4.960092 11.537768 2.710505 40 H 7.586388 6.078175 5.814085 15.073745 4.730559 41 H 7.581720 5.306680 5.862225 14.000045 4.714273 42 H 6.411219 3.228129 2.153159 12.900936 4.016818 43 H 3.359273 7.332960 8.684361 7.746580 5.836441 44 H 7.099103 2.103221 2.150437 11.910576 4.961050 45 H 4.111164 8.216758 9.829318 5.633541 7.108587 46 H 2.449313 5.886293 8.046033 5.652444 4.880075 47 H 5.847183 9.637754 11.398936 3.494314 8.904785 48 H 4.844582 7.763469 9.920159 3.495028 7.270899 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676213 4.456661 5.914870 4.280830 2.221017 19 C 4.438925 4.407584 2.451916 4.835181 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439053 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582767 7.054379 5.333769 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174297 6.689278 8.338086 6.625614 4.732210 27 C 5.223747 5.875249 7.086127 5.359646 4.123701 28 C 7.366293 7.826457 9.445885 7.697784 5.979906 29 C 6.586620 7.140470 8.356296 6.634312 5.509399 30 C 7.548872 8.029299 9.459580 7.706726 6.310197 31 C 8.923280 9.353601 10.760047 9.011956 7.720581 32 H 1.094152 2.815112 2.634552 2.149639 2.107382 33 H 2.795879 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147966 5.092830 3.427755 5.608570 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626055 43 H 4.947996 5.465563 7.199421 5.796726 3.498567 44 H 6.490817 4.461997 5.036972 7.289448 6.982581 45 H 6.362573 6.836539 8.595449 6.947059 4.864009 46 H 4.570772 5.310936 6.255414 4.579345 3.716538 47 H 8.305817 8.711435 10.422766 8.680778 6.876344 48 H 7.048975 7.594122 8.615203 6.951248 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781765 4.309117 6.827450 4.543664 4.997737 22 C 6.662611 7.301203 1.373788 8.015462 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809671 1.470285 9.275881 9.177872 25 C 4.912165 4.342334 7.250505 5.585150 5.076779 26 C 9.127193 9.158421 2.511253 10.494128 10.525073 27 C 8.140912 7.606739 2.482740 9.439740 8.975048 28 C 10.326635 10.156584 3.780623 11.685507 11.535635 29 C 9.462355 8.776059 3.762771 10.744378 10.134189 30 C 10.482943 9.991071 4.273865 11.805226 11.364141 31 C 11.829583 11.210145 5.702428 13.137344 12.573374 32 H 2.737798 3.858624 4.307650 3.969670 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122134 4.798112 4.169419 5.116661 35 H 4.551249 3.846315 4.098243 5.569471 4.994499 36 H 3.348455 3.009596 5.347764 4.130452 3.848968 37 H 4.528416 4.636722 4.297046 5.490401 5.579894 38 H 4.023031 2.900096 4.938679 5.077832 4.220805 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803139 7.102328 4.405329 5.371421 43 H 7.581391 8.341026 2.220567 8.923284 9.593641 44 H 5.798487 4.892560 7.953096 6.368139 5.533620 45 H 9.240637 9.541334 2.745902 10.611858 10.883756 46 H 7.391003 6.660414 2.670816 8.642626 8.014216 47 H 11.251044 11.180440 4.655795 12.619615 12.559107 48 H 9.810330 8.867565 4.630082 11.036500 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822913 2.538639 9.811934 0.000000 25 C 2.090977 7.663042 5.632899 7.946348 0.000000 26 C 8.830619 3.025701 11.106252 1.403773 9.025259 27 C 8.031117 3.778099 9.783547 1.403212 7.805885 28 C 9.876353 4.409679 12.213741 2.425948 9.857835 29 C 9.165590 4.960028 11.018947 2.426825 8.749872 30 C 10.033501 5.219238 12.179918 2.803774 9.736793 31 C 11.262207 6.624175 13.451623 4.232355 10.816406 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824957 6.132055 4.663234 3.871272 34 H 2.646829 4.614795 5.108141 6.064805 4.137726 35 H 6.410499 4.871162 5.727891 4.901404 6.527614 36 H 6.153627 5.781470 4.316406 6.398548 6.582248 37 H 7.009700 4.633990 5.933048 5.355801 7.593166 38 H 3.677172 5.671236 5.124637 5.634726 3.139007 39 H 4.687875 7.285994 3.372942 7.434722 4.277023 40 H 5.057935 8.515101 2.162728 9.989810 6.336204 41 H 5.779428 9.439991 2.145514 9.850581 5.539735 42 H 1.081145 6.945166 5.175636 8.212559 3.150593 43 H 7.615046 1.080595 9.826141 2.948870 8.471600 44 H 3.136721 8.480730 6.223403 8.507926 1.081489 45 H 8.950139 2.727992 11.343145 2.165824 9.370877 46 H 7.464087 4.044413 8.887672 2.147325 7.138236 47 H 10.706976 5.068362 13.198925 3.408810 10.747297 48 H 9.519495 5.902181 11.178848 3.409979 8.883770 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810523 6.141229 8.078479 7.520792 8.394485 33 H 5.709245 5.018265 6.821864 6.252963 7.061941 34 H 7.066407 6.556469 8.293544 7.862308 8.651146 35 H 6.254630 4.670137 7.192391 5.859886 7.028217 36 H 7.706297 6.351238 8.763603 7.593658 8.719456 37 H 6.540819 5.517289 7.632642 6.772094 7.738325 38 H 6.935338 5.327440 7.797726 6.402700 7.570098 39 H 8.812969 7.053324 9.703388 8.130306 9.404403 40 H 11.149508 10.261403 12.389631 11.593488 12.598815 41 H 11.224029 9.516273 12.161630 10.597848 11.881635 42 H 9.152936 8.578562 10.278487 9.768757 10.564575 43 H 2.917315 4.325189 4.254350 5.325434 5.300758 44 H 9.584299 8.219603 10.304740 9.043051 10.060147 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381635 3.252019 0.000000 34 H 10.014243 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749276 0.000000 36 H 9.998187 2.496876 4.716632 4.527126 1.776036 37 H 9.046020 2.473907 4.854753 4.877653 1.774137 38 H 8.739859 4.034339 2.600868 3.460905 3.492480 39 H 10.554828 4.319097 4.530184 4.581187 3.546099 40 H 13.957618 4.494127 6.149623 4.650798 6.438540 41 H 13.028020 5.806057 6.602122 6.116137 5.556533 42 H 11.839117 4.914937 3.580438 2.546761 6.846245 43 H 6.635087 5.143172 4.667335 5.397662 5.926733 44 H 11.043173 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844876 5.869317 7.053038 6.735462 46 H 4.596605 5.573738 4.579922 6.083573 3.784436 47 H 2.676157 8.956406 7.686159 9.113818 8.221001 48 H 2.676176 8.048881 6.773250 8.408179 6.060864 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711905 2.412314 0.000000 40 H 4.931737 6.133112 6.056534 4.951063 0.000000 41 H 4.521459 6.288569 4.768715 2.498597 4.300559 42 H 6.420215 7.187041 4.508469 5.357818 4.701334 43 H 6.815379 5.592312 6.667699 8.347308 9.354728 44 H 7.266265 8.338895 3.663048 4.661385 7.154441 45 H 8.031108 6.780936 7.434410 9.307910 11.178497 46 H 5.501862 4.871574 4.463166 6.051691 9.516070 47 H 9.757556 8.561743 8.811066 10.753982 13.285793 48 H 7.827117 7.163616 6.518331 8.116609 11.943075 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610414 0.000000 44 H 5.807391 4.167790 9.291557 0.000000 45 H 11.655227 9.150266 2.249895 10.011685 0.000000 46 H 8.507537 8.072155 4.798738 7.528697 4.298429 47 H 13.207477 11.062027 4.700784 11.199785 2.451539 48 H 10.549794 10.209386 6.348171 9.062034 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362778049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2629 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2413 905. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000003236 -0.000002136 2 9 0.000000305 -0.000002325 -0.000000814 3 9 -0.000000177 0.000001395 -0.000000208 4 8 -0.000000209 0.000001492 0.000000598 5 7 -0.000000099 -0.000001006 0.000002907 6 7 0.000000136 -0.000000296 -0.000001469 7 7 -0.000000061 0.000000264 0.000003944 8 7 -0.000000134 -0.000001040 0.000005381 9 7 -0.000000190 0.000002465 -0.000000091 10 6 -0.000000064 0.000000167 0.000000077 11 6 0.000000126 -0.000000448 -0.000001620 12 6 0.000000080 -0.000001236 0.000001342 13 6 -0.000000141 0.000000364 0.000000005 14 6 -0.000000019 0.000001071 -0.000002881 15 6 0.000000112 -0.000000965 -0.000001579 16 6 0.000000137 -0.000000780 -0.000000480 17 6 -0.000000203 0.000001983 0.000000428 18 6 0.000000123 -0.000001254 -0.000001497 19 6 0.000000205 -0.000000500 -0.000000371 20 6 -0.000000253 0.000002360 0.000000254 21 6 0.000000203 -0.000002008 0.000003810 22 6 0.000000406 -0.000002723 -0.000001747 23 6 -0.000000205 0.000001082 -0.000000177 24 6 0.000000117 -0.000000414 -0.000001222 25 6 -0.000000289 0.000000207 0.000005058 26 6 0.000000378 -0.000001319 -0.000001210 27 6 -0.000000115 0.000001250 -0.000000806 28 6 0.000000178 -0.000000562 -0.000001142 29 6 -0.000000062 0.000002002 -0.000000385 30 6 -0.000000009 0.000001077 -0.000000647 31 6 -0.000000624 0.000001714 -0.000000077 32 1 0.000000258 -0.000001328 -0.000002156 33 1 0.000000108 -0.000001508 0.000001442 34 1 0.000000294 -0.000002493 0.000000854 35 1 -0.000000151 0.000002075 -0.000002454 36 1 -0.000000055 0.000001588 -0.000002896 37 1 0.000000064 0.000000727 -0.000004101 38 1 -0.000000230 0.000001532 0.000001775 39 1 -0.000000392 0.000002951 0.000000677 40 1 0.000000184 -0.000001477 -0.000000824 41 1 -0.000000479 0.000003567 0.000000525 42 1 0.000000231 -0.000003027 0.000003400 43 1 0.000000554 -0.000003789 -0.000002044 44 1 -0.000000375 0.000001207 0.000006070 45 1 0.000000332 -0.000002643 -0.000001642 46 1 -0.000000216 0.000001926 -0.000000660 47 1 0.000000165 -0.000001329 -0.000001113 48 1 -0.000000416 0.000003240 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006070 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000048 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -1.32D-11 DEPred=-5.21D-12 R= 2.53D+00 Trust test= 2.53D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.54532652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437109D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010154 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 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93156 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09964 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00001 0.00001 0.00708 D2 3.12089 0.00000 0.00000 0.00001 0.00001 3.12090 D3 -0.00374 -0.00000 0.00000 -0.00001 -0.00001 -0.00375 D4 3.14008 -0.00000 0.00000 0.00001 0.00001 3.14009 D5 -2.80442 -0.00000 0.00000 0.00001 0.00001 -2.80441 D6 -0.72516 -0.00000 0.00000 0.00001 0.00001 -0.72515 D7 1.39732 0.00000 0.00000 0.00001 0.00001 1.39733 D8 3.11386 -0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00001 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3.14083 -0.00000 0.00000 0.00000 0.00000 3.14084 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000652 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-2.716236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.714961 2.562900 2 9 0 -3.569154 -1.141964 1.732278 3 9 0 -7.010449 -1.112055 -1.437691 4 8 0 -0.873481 0.289603 -1.258783 5 7 0 -2.130219 2.040748 0.730116 6 7 0 1.550146 -1.017912 0.230126 7 7 0 -1.822821 2.742902 -0.382928 8 7 0 -3.484154 3.761713 0.750144 9 7 0 8.660305 0.931066 -1.670476 10 6 0 -1.561200 -0.210065 -0.138928 11 6 0 -0.886799 -1.562523 0.256346 12 6 0 -1.437783 0.801622 1.025230 13 6 0 -3.038174 -0.457733 -0.476167 14 6 0 -0.805383 -2.514134 -0.940423 15 6 0 0.478317 -1.383620 0.866421 16 6 0 -3.968970 -0.907114 0.462135 17 6 0 -3.519354 -0.243031 -1.770078 18 6 0 2.652050 -0.968817 1.055466 19 6 0 -5.304208 -1.134407 0.171208 20 6 0 -4.851040 -0.457080 -2.113432 21 6 0 -3.121619 2.659921 1.389521 22 6 0 2.404128 -1.316419 2.361223 23 6 0 -5.722489 -0.899741 -1.130366 24 6 0 3.948684 -0.565580 0.491658 25 6 0 -2.665065 3.762567 -0.327428 26 6 0 5.114059 -0.524403 1.273184 27 6 0 4.033097 -0.210173 -0.863172 28 6 0 6.325890 -0.140767 0.723279 29 6 0 5.239985 0.175100 -1.424958 30 6 0 6.396377 0.212263 -0.633022 31 6 0 7.644134 0.608419 -1.204866 32 1 0 -1.527222 -2.012058 1.021163 33 1 0 -0.379736 1.026527 1.181899 34 1 0 -1.858914 0.401582 1.947362 35 1 0 -0.152133 -2.101085 -1.710400 36 1 0 -1.796887 -2.678341 -1.370016 37 1 0 -0.404118 -3.480148 -0.623087 38 1 0 -1.071885 1.244913 -1.315649 39 1 0 -2.815567 0.094771 -2.522302 40 1 0 -5.989137 -1.481809 0.935424 41 1 0 -5.210947 -0.286920 -3.121849 42 1 0 -3.535065 2.283462 2.314840 43 1 0 3.087240 -1.361343 3.197300 44 1 0 -2.679301 4.528737 -1.090579 45 1 0 5.081610 -0.795314 2.323185 46 1 0 3.134292 -0.240462 -1.468462 47 1 0 7.219874 -0.113158 1.337012 48 1 0 5.293271 0.448036 -2.473578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611270 4.273462 6.297541 0.000000 5 N 5.076242 3.633802 6.201306 2.932852 0.000000 6 N 2.562360 5.336580 8.722056 3.130562 4.811495 7 N 5.931029 4.755624 6.548641 2.772552 1.351436 8 N 7.156819 5.001786 6.401170 4.786121 2.189809 9 N 9.352729 12.862186 15.805095 9.564206 11.109889 10 C 3.861704 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090351 6.369597 2.392941 3.841109 12 C 3.672899 2.969880 6.386136 2.407762 1.449825 13 C 5.017719 2.372201 4.139037 2.420102 2.919231 14 C 3.916064 4.082230 6.380904 2.822575 5.029199 15 C 1.749974 4.146097 7.839916 3.023826 4.306894 16 C 5.229514 1.352136 3.591926 3.738414 3.484639 17 C 6.259449 3.616222 3.612953 2.746955 3.660097 18 C 2.538015 6.260306 9.979992 4.400994 5.659809 19 C 6.536646 2.333968 2.345274 4.868677 4.524179 20 C 7.405255 4.111178 2.355560 4.136294 4.661306 21 C 5.959595 3.843449 6.110967 4.205478 1.342037 22 C 1.712012 6.008835 10.154199 5.140668 5.872936 23 C 7.497745 3.590300 1.341031 4.994388 5.001227 24 C 3.979156 7.641285 11.141077 5.200833 6.618374 25 C 7.073161 5.395757 6.623970 4.017297 2.090244 26 C 4.702500 8.717244 12.437760 6.551649 7.704187 27 C 4.977130 8.086953 11.095196 4.947808 6.752161 28 C 6.077592 9.996618 13.545151 7.479622 8.732974 29 C 6.294652 9.450065 12.317876 6.116797 7.902209 30 C 6.767109 10.331524 13.496084 7.297150 8.826344 31 C 8.191691 11.722990 14.757067 8.523751 10.066465 32 H 2.767198 2.330715 6.076327 3.305023 4.107743 33 H 3.271455 3.895852 7.443261 2.596877 2.072907 34 H 3.416495 2.313810 6.347282 3.356037 2.059650 35 H 4.384812 4.944489 6.934626 2.537654 5.198435 36 H 4.784324 3.889166 5.444176 3.110264 5.176048 37 H 3.821210 4.586098 7.065059 3.851679 5.940613 38 H 5.208494 4.606886 6.390362 0.977352 2.436920 39 H 6.469755 4.494314 4.497760 2.325110 3.851591 40 H 6.938157 2.570368 2.609880 5.841437 5.228940 41 H 8.360944 5.195107 2.599123 4.755734 5.454041 42 H 5.867094 3.474779 6.139162 4.881627 2.131631 43 H 2.446142 6.819237 11.113442 6.186244 6.699485 44 H 8.006339 6.396657 7.120243 4.610806 3.131535 45 H 4.433265 8.677848 12.667375 7.033538 7.911485 46 H 4.909598 7.482889 10.182160 4.048109 6.144326 47 H 6.775662 10.845173 14.532682 8.508981 9.614149 48 H 7.118508 9.937801 12.445419 6.287262 8.240667 6 7 8 9 10 6 N 0.000000 7 N 5.088857 0.000000 8 N 6.961280 2.254297 0.000000 9 N 7.613485 10.716177 12.702749 0.000000 10 C 3.235629 2.974558 4.501469 10.398412 0.000000 11 C 2.497197 4.452134 5.944542 10.053747 1.562115 12 C 3.587564 2.428936 3.609078 10.452510 1.547258 13 C 4.676039 3.424885 4.416612 11.841011 1.535097 14 C 3.026117 5.383531 7.029942 10.099586 2.553897 15 C 1.299012 4.887155 6.495317 8.873474 2.558825 16 C 5.525102 4.317719 4.702759 12.939301 2.577695 17 C 5.504643 3.703809 4.731885 12.236523 2.548745 18 C 1.377602 5.989182 7.753976 6.865817 4.444520 19 C 6.855597 5.240291 5.255450 14.236066 3.867906 20 C 6.839736 4.733354 5.278888 13.589687 3.844831 21 C 6.057726 2.198940 1.324455 12.294968 3.606644 22 C 2.315159 6.471131 7.940709 7.774673 4.816492 23 C 7.399739 5.388407 5.502328 14.508906 4.333005 24 C 2.454788 6.709785 8.604613 5.395752 5.557234 25 C 6.397800 1.323696 1.353540 11.750964 4.127451 26 C 3.746064 7.844635 9.621520 4.833154 6.830224 27 C 2.830687 6.575946 8.653770 4.833758 5.640983 28 C 4.880606 8.714398 10.557795 3.511179 7.934381 29 C 4.216336 7.587006 9.680159 3.511460 6.932413 30 C 5.073885 8.603598 10.589459 2.591979 7.984080 31 C 6.468450 9.739345 11.730479 1.163398 9.302920 32 H 3.329303 4.966739 6.102415 10.940411 2.143396 33 H 2.968172 2.734432 4.159936 9.479846 2.160926 34 H 4.072536 3.303533 3.919849 11.136564 2.194391 35 H 2.799404 5.293165 7.178374 9.319581 2.833894 36 H 4.064495 5.510435 6.986863 11.066660 2.768306 37 H 3.257258 6.387233 7.988551 10.135067 3.502384 38 H 3.792737 1.917770 4.052262 9.743712 1.934183 39 H 5.279524 3.546134 4.960079 11.537791 2.710504 40 H 7.586399 6.078193 5.814103 15.073779 4.730559 41 H 7.581720 5.306685 5.862216 14.000057 4.714274 42 H 6.411277 3.228129 2.153158 12.901115 4.016814 43 H 3.359274 7.332909 8.684325 7.746575 5.836425 44 H 7.099141 2.103220 2.150437 11.910758 4.961051 45 H 4.111165 8.216641 9.829205 5.633540 7.108547 46 H 2.449316 5.886579 8.046332 5.652442 4.880188 47 H 5.847186 9.637717 11.398914 3.494314 8.904777 48 H 4.844585 7.763761 9.920486 3.495026 7.271001 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526965 2.530103 0.000000 14 C 1.531159 3.906144 3.070778 0.000000 15 C 1.505901 2.910660 3.876276 2.488098 0.000000 16 C 3.157798 3.105441 1.395970 3.815490 4.490976 17 C 3.574605 3.638404 1.397082 3.634814 4.922747 18 C 3.676212 4.456692 5.914876 4.280821 2.221017 19 C 4.438922 4.407585 2.451915 4.835162 5.829495 20 C 4.749006 4.804774 2.442769 4.687725 6.175763 21 C 4.909943 2.534025 3.634214 6.128983 5.439062 22 C 3.914240 4.585985 6.197320 4.757767 2.438790 23 C 5.074066 5.089198 2.798016 5.178830 6.532327 24 C 4.942789 5.582828 7.054396 5.333748 3.585120 25 C 5.644431 3.478951 4.239371 6.575040 6.147305 26 C 6.174298 6.689280 8.338081 6.625624 4.732211 27 C 5.223749 5.875400 7.086180 5.359580 4.123704 28 C 7.366295 7.826487 9.445890 7.697781 5.979907 29 C 6.586623 7.140626 8.356352 6.634247 5.509402 30 C 7.548874 8.029397 9.459612 7.706691 6.310199 31 C 8.923282 9.353710 10.760084 9.011915 7.720582 32 H 1.094152 2.815105 2.634559 2.149640 2.107383 33 H 2.795880 1.092974 3.466916 4.149904 2.577710 34 H 2.768077 1.089821 2.828881 4.236818 3.133373 35 H 2.167458 4.190738 3.543046 1.090968 2.748132 36 H 2.172180 4.239848 2.696454 1.092975 3.443038 37 H 2.164178 4.703081 4.011837 1.093115 2.718962 38 H 3.222907 2.410416 2.733135 3.787117 3.751499 39 H 3.766650 3.870777 2.131076 3.653706 4.951641 40 H 5.147962 5.092833 3.427755 5.608547 6.468567 41 H 5.633615 5.711388 3.427792 5.397045 7.033973 42 H 5.103167 2.873593 3.943446 6.408185 5.626068 43 H 4.947996 5.465541 7.199414 5.796739 3.498567 44 H 6.490818 4.461995 5.036981 7.289455 6.982575 45 H 6.362573 6.836474 8.595419 6.947098 4.864008 46 H 4.570775 5.311150 6.255494 4.579241 3.716544 47 H 8.305820 8.711432 10.422759 8.680792 6.876345 48 H 7.048978 7.594325 8.615280 6.951158 6.139572 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647838 6.826177 0.000000 19 C 1.385338 2.783675 8.006958 0.000000 20 C 2.759370 1.391796 8.160892 2.425637 0.000000 21 C 3.781770 4.309105 6.827487 4.543666 4.997726 22 C 6.662615 7.301195 1.373788 8.015468 8.567290 23 C 2.368743 2.386275 8.655377 1.387127 1.386287 24 C 7.925071 7.809678 1.470285 9.275896 9.177876 25 C 4.912178 4.342334 7.250524 5.585165 5.076782 26 C 9.127195 9.158408 2.511254 10.494129 10.525061 27 C 8.140961 7.606778 2.482741 9.439778 8.975077 28 C 10.326647 10.156580 3.780624 11.685516 11.535630 29 C 9.462408 8.776102 3.762773 10.744420 10.134221 30 C 10.482976 9.991091 4.273866 11.805253 11.364155 31 C 11.829621 11.210169 5.702428 13.137374 12.573391 32 H 2.737800 3.858637 4.307649 3.969675 4.826118 33 H 4.140004 4.492566 3.631681 5.471888 5.749161 34 H 2.893254 4.122129 4.798152 4.169417 5.116656 35 H 4.551233 3.846310 4.098231 5.569451 4.994488 36 H 3.348428 3.009597 5.347755 4.130424 3.848963 37 H 4.528397 4.636724 4.297033 5.490381 5.579892 38 H 4.023038 2.900101 4.938672 5.077841 4.220811 39 H 3.352756 1.084097 6.620157 3.867713 2.148223 40 H 2.152987 3.867059 8.657233 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714911 4.803121 7.102375 4.405322 5.371402 43 H 7.581395 8.341016 2.220567 8.923291 9.593636 44 H 5.798503 4.892564 7.953107 6.368159 5.533629 45 H 9.240617 9.541300 2.745901 10.611842 10.883727 46 H 7.391073 6.660479 2.670819 8.642681 8.014265 47 H 11.251044 11.180424 4.655795 12.619614 12.559092 48 H 9.810400 8.867629 4.630083 11.036556 10.190975 21 22 23 24 25 21 C 0.000000 22 C 6.876726 0.000000 23 C 5.077947 8.854757 0.000000 24 C 7.822991 2.538639 9.811943 0.000000 25 C 2.090977 7.663005 5.632910 7.946409 0.000000 26 C 8.830620 3.025698 11.106247 1.403773 9.025233 27 C 8.031316 3.778101 9.783577 1.403212 7.806091 28 C 9.876394 4.409676 12.213742 2.425948 9.857853 29 C 9.165809 4.960028 11.018980 2.426825 8.750103 30 C 10.033642 5.219237 12.179936 2.803774 9.736928 31 C 11.262369 6.624173 13.451644 4.232354 10.816567 32 H 4.950271 4.211316 4.844233 5.688428 6.038185 33 H 3.198282 3.824931 6.132055 4.663309 3.871267 34 H 2.646829 4.614795 5.108137 6.064871 4.137725 35 H 6.410502 4.871169 5.727874 4.901381 6.527622 36 H 6.153617 5.781479 4.316388 6.398530 6.582250 37 H 7.009697 4.634012 5.933035 5.355768 7.593169 38 H 3.677173 5.671197 5.124646 5.634746 3.139009 39 H 4.687859 7.285979 3.372942 7.434723 4.277014 40 H 5.057943 8.515113 2.162728 9.989829 6.336224 41 H 5.779413 9.439985 2.145514 9.850580 5.539734 42 H 1.081145 6.945164 5.175621 8.212644 3.150593 43 H 7.615022 1.080595 9.826144 2.948868 8.471550 44 H 3.136720 8.480686 6.223420 8.507979 1.081489 45 H 8.950047 2.727986 11.343125 2.165824 9.370752 46 H 7.464363 4.044417 8.887718 2.147325 7.138539 47 H 10.706969 5.068358 13.198918 3.408811 10.747260 48 H 9.519787 5.902182 11.178895 3.409979 8.884097 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402064 0.000000 31 C 3.718238 3.718392 2.452914 2.452782 1.428581 32 H 6.810525 6.141226 8.078480 7.520788 8.394483 33 H 5.709247 5.018449 6.821900 6.253150 7.062058 34 H 7.066422 6.556610 8.293584 7.862455 8.651246 35 H 6.254637 4.670064 7.192387 5.859815 7.028180 36 H 7.706306 6.351179 8.763600 7.593597 8.719423 37 H 6.540838 5.517179 7.632639 6.771982 7.738264 38 H 6.935305 5.327557 7.797719 6.402824 7.570158 39 H 8.812949 7.053361 9.703376 8.130347 9.404419 40 H 11.149515 10.261442 12.389645 11.593530 12.598844 41 H 11.224014 9.516295 12.161620 10.597872 11.881642 42 H 9.152951 8.578756 10.278540 9.768971 10.564720 43 H 2.917308 4.325190 4.254344 5.325433 5.300754 44 H 9.584261 8.219809 10.304747 9.043288 10.060280 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146748 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148181 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794686 0.000000 33 H 8.381763 3.252009 0.000000 34 H 10.014352 2.606439 1.778893 0.000000 35 H 8.269145 3.059450 4.266047 4.749281 0.000000 36 H 9.998148 2.496876 4.716634 4.527115 1.776036 37 H 9.045950 2.473906 4.854760 4.877650 1.774137 38 H 8.739931 4.034339 2.600867 3.460905 3.492489 39 H 10.554848 4.319110 4.530182 4.581180 3.546103 40 H 13.957650 4.494130 6.149625 4.650798 6.438518 41 H 13.028031 5.806073 6.602120 6.116131 5.556526 42 H 11.839282 4.914929 3.580439 2.546762 6.846243 43 H 6.635082 5.143176 4.667300 5.397656 5.926742 44 H 11.043336 6.969128 4.766301 5.189945 7.122169 45 H 4.580845 6.844880 5.869236 7.052990 6.735497 46 H 4.596603 5.573733 4.580182 6.083764 3.784315 47 H 2.676157 8.956409 7.686156 9.113828 8.221013 48 H 2.676175 8.048875 6.773490 8.408366 6.060766 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990052 4.822008 0.000000 39 H 3.171060 4.711916 2.412315 0.000000 40 H 4.931704 6.133087 6.056543 4.951063 0.000000 41 H 4.521462 6.288571 4.768722 2.498598 4.300559 42 H 6.420196 7.187034 4.508469 5.357797 4.701332 43 H 6.815391 5.592340 6.667654 8.347289 9.354743 44 H 7.266273 8.338900 3.663050 4.661379 7.154465 45 H 8.031143 6.781007 7.434322 9.307868 11.178488 46 H 5.501770 4.871403 4.463364 6.051759 9.516122 47 H 9.757569 8.561767 8.811029 10.753958 13.285799 48 H 7.827032 7.163462 6.518514 8.116675 11.943129 41 42 43 44 45 41 H 0.000000 42 H 6.242839 0.000000 43 H 10.485511 7.610405 0.000000 44 H 5.807396 4.167790 9.291498 0.000000 45 H 11.655196 9.150192 2.249884 10.011546 0.000000 46 H 8.507577 8.072416 4.798742 7.529005 4.298430 47 H 13.207458 11.062036 4.700776 11.199734 2.451540 48 H 10.549835 10.209665 6.348171 9.062378 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479007 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741173 0.0623064 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3341114836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 389. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2528 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1286 575. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000425 -0.000002623 -0.000001971 2 9 0.000000321 -0.000002360 -0.000000634 3 9 -0.000000231 0.000001418 -0.000000244 4 8 -0.000000254 0.000001633 0.000000736 5 7 0.000000134 -0.000000717 0.000003109 6 7 -0.000000205 -0.000000044 -0.000001129 7 7 -0.000000797 0.000000218 0.000003603 8 7 -0.000000292 -0.000001502 0.000004930 9 7 -0.000000526 0.000002405 0.000000116 10 6 -0.000000045 -0.000000256 0.000000132 11 6 0.000000150 -0.000000290 -0.000001912 12 6 0.000000130 -0.000001564 0.000001283 13 6 0.000000144 0.000000503 0.000000101 14 6 -0.000000073 0.000001207 -0.000002686 15 6 0.000000395 -0.000001467 -0.000001971 16 6 0.000000257 -0.000000691 -0.000000475 17 6 -0.000000186 0.000001989 0.000000379 18 6 0.000000472 -0.000000846 -0.000001360 19 6 -0.000000302 -0.000000484 -0.000000838 20 6 -0.000000354 0.000002332 0.000000240 21 6 0.000000255 -0.000002014 0.000003989 22 6 0.000000431 -0.000003280 -0.000002129 23 6 0.000000089 0.000001028 0.000000197 24 6 0.000000008 -0.000000465 -0.000001129 25 6 0.000000334 0.000000794 0.000005126 26 6 -0.000000097 -0.000001381 -0.000001478 27 6 -0.000000114 0.000001149 -0.000000500 28 6 0.000000021 -0.000000580 -0.000001151 29 6 -0.000000328 0.000001966 -0.000000461 30 6 -0.000000193 0.000001017 -0.000000343 31 6 0.000000424 0.000001986 -0.000000663 32 1 0.000000215 -0.000001421 -0.000002053 33 1 0.000000153 -0.000001505 0.000001393 34 1 0.000000251 -0.000002530 0.000000951 35 1 -0.000000172 0.000002054 -0.000002441 36 1 -0.000000131 0.000001516 -0.000002973 37 1 0.000000124 0.000000685 -0.000004144 38 1 -0.000000310 0.000001483 0.000001804 39 1 -0.000000419 0.000002940 0.000000557 40 1 0.000000294 -0.000001437 -0.000000792 41 1 -0.000000390 0.000003563 0.000000574 42 1 0.000000253 -0.000003031 0.000003509 43 1 0.000000568 -0.000003882 -0.000001953 44 1 -0.000000450 0.000001234 0.000006086 45 1 0.000000399 -0.000002683 -0.000001525 46 1 -0.000000248 0.000001951 -0.000000653 47 1 0.000000231 -0.000001327 -0.000001084 48 1 -0.000000361 0.000003307 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000102 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 4.68D-11 DEPred=-2.72D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 2.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.76852324D-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: 0.32815 0.67185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000416 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.440032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.714999 2.562903 2 9 0 -3.569149 -1.141925 1.732296 3 9 0 -7.010457 -1.112042 -1.437659 4 8 0 -0.873479 0.289569 -1.258801 5 7 0 -2.130192 2.040752 0.730080 6 7 0 1.550140 -1.017916 0.230137 7 7 0 -1.822802 2.742885 -0.382980 8 7 0 -3.484121 3.761722 0.750088 9 7 0 8.660275 0.931152 -1.670453 10 6 0 -1.561195 -0.210078 -0.138935 11 6 0 -0.886804 -1.562536 0.256354 12 6 0 -1.437763 0.801625 1.025208 13 6 0 -3.038173 -0.457738 -0.476162 14 6 0 -0.805395 -2.514161 -0.940403 15 6 0 0.478313 -1.383636 0.866429 16 6 0 -3.968969 -0.907094 0.462151 17 6 0 -3.519355 -0.243056 -1.770076 18 6 0 2.652047 -0.968835 1.055474 19 6 0 -5.304210 -1.134380 0.171233 20 6 0 -4.851045 -0.457099 -2.113421 21 6 0 -3.121584 2.659940 1.389481 22 6 0 2.404129 -1.316460 2.361225 23 6 0 -5.722495 -0.899735 -1.130343 24 6 0 3.948676 -0.565583 0.491668 25 6 0 -2.665039 3.762556 -0.327490 26 6 0 5.114072 -0.524499 1.273168 27 6 0 4.033064 -0.210064 -0.863134 28 6 0 6.325897 -0.140840 0.723266 29 6 0 5.239946 0.175231 -1.424917 30 6 0 6.396358 0.212304 -0.633006 31 6 0 7.644110 0.608484 -1.204847 32 1 0 -1.527230 -2.012058 1.021177 33 1 0 -0.379712 1.026524 1.181864 34 1 0 -1.858890 0.401602 1.947348 35 1 0 -0.152144 -2.101124 -1.710387 36 1 0 -1.796900 -2.678370 -1.369993 37 1 0 -0.404132 -3.480174 -0.623057 38 1 0 -1.071880 1.244879 -1.315682 39 1 0 -2.815569 0.094725 -2.522310 40 1 0 -5.989139 -1.481762 0.935460 41 1 0 -5.210954 -0.286955 -3.121839 42 1 0 -3.535023 2.283500 2.314812 43 1 0 3.087243 -1.361392 3.197300 44 1 0 -2.679279 4.528713 -1.090654 45 1 0 5.081644 -0.795506 2.323145 46 1 0 3.134243 -0.240284 -1.468405 47 1 0 7.219896 -0.113305 1.336979 48 1 0 5.293212 0.448256 -2.473515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611288 4.273462 6.297540 0.000000 5 N 5.076272 3.633796 6.201305 2.932851 0.000000 6 N 2.562360 5.336570 8.722054 3.130556 4.811469 7 N 5.931064 4.755615 6.548631 2.772550 1.351436 8 N 7.156850 5.001772 6.401160 4.786119 2.189808 9 N 9.352730 12.862161 15.805084 9.564181 11.109813 10 C 3.861717 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841109 12 C 3.672926 2.969878 6.386138 2.407761 1.449826 13 C 5.017725 2.372201 4.139037 2.420102 2.919230 14 C 3.916051 4.082241 6.380909 2.822573 5.029199 15 C 1.749974 4.146095 7.839914 3.023831 4.306892 16 C 5.229517 1.352136 3.591926 3.738413 3.484635 17 C 6.259454 3.616222 3.612953 2.746954 3.660100 18 C 2.538015 6.260298 9.979990 4.400997 5.659797 19 C 6.536646 2.333969 2.345274 4.868676 4.524176 20 C 7.405256 4.111178 2.355560 4.136293 4.661309 21 C 5.959622 3.843438 6.110966 4.205477 1.342037 22 C 1.712012 6.008832 10.154198 5.140684 5.872953 23 C 7.497744 3.590300 1.341031 4.994387 5.001227 24 C 3.979155 7.641271 11.141073 5.200827 6.618342 25 C 7.073196 5.395745 6.623959 4.017295 2.090244 26 C 4.702501 8.717244 12.437764 6.551666 7.704207 27 C 4.977128 8.086920 11.095179 4.947762 6.752054 28 C 6.077593 9.996612 13.545153 7.479629 8.732974 29 C 6.294651 9.450030 12.317858 6.116750 7.902096 30 C 6.767109 10.331502 13.496075 7.297131 8.826284 31 C 8.191692 11.722966 14.757057 8.523728 10.066395 32 H 2.767195 2.330720 6.076321 3.305023 4.107745 33 H 3.271491 3.895852 7.443262 2.596874 2.072908 34 H 3.416515 2.313809 6.347286 3.356036 2.059650 35 H 4.384804 4.944497 6.934632 2.537650 5.198431 36 H 4.784312 3.889181 5.444184 3.110263 5.176051 37 H 3.821186 4.586112 7.065066 3.851677 5.940613 38 H 5.208521 4.606882 6.390356 0.977352 2.436920 39 H 6.469763 4.494314 4.497759 2.325110 3.851597 40 H 6.938154 2.570367 2.609880 5.841436 5.228934 41 H 8.360945 5.195106 2.599123 4.755732 5.454044 42 H 5.867117 3.474770 6.139168 4.881627 2.131631 43 H 2.446142 6.819235 11.113441 6.186261 6.699507 44 H 8.006375 6.396644 7.120227 4.610805 3.131536 45 H 4.433268 8.677864 12.667389 7.033577 7.911561 46 H 4.909595 7.482842 10.182134 4.048026 6.144163 47 H 6.775664 10.845176 14.532689 8.509001 9.614179 48 H 7.118507 9.937755 12.445392 6.287192 8.240509 6 7 8 9 10 6 N 0.000000 7 N 5.088838 0.000000 8 N 6.961255 2.254297 0.000000 9 N 7.613484 10.716103 12.702657 0.000000 10 C 3.235618 2.974556 4.501466 10.398385 0.000000 11 C 2.497197 4.452133 5.944540 10.053745 1.562114 12 C 3.587538 2.428937 3.609078 10.452451 1.547258 13 C 4.676032 3.424879 4.416605 11.840990 1.535096 14 C 3.026129 5.383528 7.029939 10.099607 2.553896 15 C 1.299012 4.887159 6.495315 8.873473 2.558825 16 C 5.525095 4.317710 4.702746 12.939279 2.577694 17 C 5.504638 3.703805 4.731883 12.236507 2.548745 18 C 1.377602 5.989180 7.753965 6.865817 4.444517 19 C 6.855592 5.240280 5.255437 14.236049 3.867906 20 C 6.839733 4.733348 5.278884 13.589674 3.844831 21 C 6.057699 2.198939 1.324455 12.294882 3.606643 22 C 2.315159 6.471158 7.940729 7.774674 4.816501 23 C 7.399735 5.388398 5.502319 14.508892 4.333005 24 C 2.454787 6.709763 8.604581 5.395753 5.557223 25 C 6.397780 1.323696 1.353540 11.750878 4.127449 26 C 3.746063 7.844669 9.621550 4.833155 6.830233 27 C 2.830685 6.575836 8.653649 4.833758 5.640940 28 C 4.880604 8.714410 10.557801 3.511179 7.934381 29 C 4.216335 7.586889 9.680026 3.511460 6.932369 30 C 5.073883 8.603542 10.589390 2.591979 7.984057 31 C 6.468449 9.739279 11.730397 1.163398 9.302895 32 H 3.329304 4.966739 6.102413 10.940412 2.143396 33 H 2.968139 2.734435 4.159939 9.479777 2.160925 34 H 4.072509 3.303534 3.919849 11.136505 2.194391 35 H 2.799418 5.293158 7.178368 9.319605 2.833891 36 H 4.064505 5.510432 6.986862 11.066682 2.768308 37 H 3.257274 6.387230 7.988549 10.135103 3.502384 38 H 3.792729 1.917768 4.052259 9.743672 1.934183 39 H 5.279522 3.546134 4.960082 11.537776 2.710504 40 H 7.586393 6.078181 5.814086 15.073761 4.730559 41 H 7.581718 5.306681 5.862215 14.000047 4.714273 42 H 6.411248 3.228129 2.153158 12.901027 4.016815 43 H 3.359274 7.332942 8.684352 7.746578 5.836435 44 H 7.099124 2.103221 2.150437 11.910671 4.961050 45 H 4.111164 8.216732 9.829301 5.633541 7.108578 46 H 2.449314 5.886402 8.046148 5.652443 4.880117 47 H 5.847184 9.637762 11.398958 3.494314 8.904788 48 H 4.844583 7.763589 9.920295 3.495027 7.270940 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910657 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815498 4.490974 17 C 3.574602 3.638406 1.397082 3.634812 4.922746 18 C 3.676212 4.456679 5.914873 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835170 5.829493 20 C 4.749003 4.804776 2.442769 4.687725 6.175761 21 C 4.909941 2.534025 3.634213 6.128982 5.439058 22 C 3.914240 4.585996 6.197324 4.757760 2.438790 23 C 5.074065 5.089199 2.798016 5.178834 6.532325 24 C 4.942788 5.582799 7.054387 5.333758 3.585119 25 C 5.644430 3.478952 4.239364 6.575037 6.147307 26 C 6.174297 6.689292 8.338088 6.625612 4.732211 27 C 5.223747 5.875312 7.086147 5.359619 4.123702 28 C 7.366294 7.826482 9.445891 7.697777 5.979906 29 C 6.586621 7.140538 8.356318 6.634285 5.509400 30 C 7.548872 8.029348 9.459595 7.706708 6.310198 31 C 8.923280 9.353655 10.760064 9.011935 7.720581 32 H 1.094152 2.815108 2.634556 2.149639 2.107383 33 H 2.795880 1.092974 3.466915 4.149901 2.577708 34 H 2.768077 1.089821 2.828883 4.236819 3.133365 35 H 2.167458 4.190733 3.543048 1.090968 2.748134 36 H 2.172180 4.239851 2.696460 1.092975 3.443038 37 H 2.164179 4.703081 4.011840 1.093115 2.718960 38 H 3.222908 2.410417 2.733131 3.787114 3.751506 39 H 3.766647 3.870780 2.131077 3.653700 4.951642 40 H 5.147963 5.092832 3.427755 5.608557 6.468564 41 H 5.633611 5.711391 3.427791 5.397043 7.033971 42 H 5.103166 2.873592 3.943448 6.408186 5.626061 43 H 4.947996 5.465556 7.199419 5.796731 3.498568 44 H 6.490817 4.461997 5.036973 7.289451 6.982580 45 H 6.362572 6.836529 8.595442 6.947067 4.864008 46 H 4.570773 5.311018 6.255442 4.579307 3.716540 47 H 8.305818 8.711450 10.422768 8.680776 6.876344 48 H 7.048976 7.594205 8.615231 6.951212 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647833 6.826177 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781763 4.309108 6.827472 4.543661 4.997729 22 C 6.662615 7.301200 1.373788 8.015466 8.567293 23 C 2.368743 2.386275 8.655375 1.387127 1.386288 24 C 7.925061 7.809674 1.470285 9.275888 9.177872 25 C 4.912167 4.342331 7.250520 5.585153 5.076776 26 C 9.127198 9.158417 2.511253 10.494132 10.525069 27 C 8.140931 7.606752 2.482740 9.439754 8.975056 28 C 10.326644 10.156584 3.780623 11.685514 11.535634 29 C 9.462376 8.776074 3.762772 10.744394 10.134199 30 C 10.482959 9.991079 4.273866 11.805239 11.364146 31 C 11.829601 11.210155 5.702428 13.137357 12.573379 32 H 2.737799 3.858630 4.307649 3.969672 4.826111 33 H 4.140003 4.492566 3.631665 5.471889 5.749162 34 H 2.893256 4.122133 4.798133 4.169420 5.116660 35 H 4.551239 3.846309 4.098238 5.569458 4.994489 36 H 3.348440 3.009597 5.347759 4.130436 3.848965 37 H 4.528407 4.636723 4.297036 5.490392 5.579892 38 H 4.023033 2.900096 4.938678 5.077835 4.220806 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657227 1.083440 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714909 4.803128 7.102355 4.405321 5.371409 43 H 7.581395 8.341022 2.220567 8.923289 9.593639 44 H 5.798491 4.892558 7.953108 6.368143 5.533619 45 H 9.240635 9.541323 2.745901 10.611857 10.883747 46 H 7.391028 6.660434 2.670817 8.642645 8.014230 47 H 11.251050 11.180436 4.655795 12.619619 12.559103 48 H 9.810356 8.867586 4.630083 11.036520 10.190941 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077946 8.854757 0.000000 24 C 7.822956 2.538639 9.811937 0.000000 25 C 2.090977 7.663031 5.632900 7.946384 0.000000 26 C 8.830640 3.025700 11.106252 1.403773 9.025270 27 C 8.031201 3.778100 9.783556 1.403212 7.805972 28 C 9.876392 4.409678 12.213743 2.425948 9.857865 29 C 9.165686 4.960028 11.018958 2.426825 8.749973 30 C 10.033574 5.219238 12.179925 2.803774 9.736865 31 C 11.262290 6.624174 13.451632 4.232355 10.816490 32 H 4.950271 4.211314 4.844228 5.688428 6.038184 33 H 3.198283 3.824949 6.132055 4.663273 3.871270 34 H 2.646829 4.614798 5.108141 6.064839 4.137725 35 H 6.410498 4.871165 5.727878 4.901393 6.527617 36 H 6.153620 5.781473 4.316395 6.398539 6.582249 37 H 7.009697 4.633997 5.933042 5.355781 7.593167 38 H 3.677172 5.671221 5.124640 5.634738 3.139008 39 H 4.687865 7.285987 3.372942 7.434721 4.277017 40 H 5.057934 8.515108 2.162728 9.989820 6.336209 41 H 5.779418 9.439988 2.145514 9.850578 5.539730 42 H 1.081145 6.945171 5.175626 8.212605 3.150593 43 H 7.615041 1.080595 9.826143 2.948869 8.471584 44 H 3.136721 8.480716 6.223406 8.507959 1.081489 45 H 8.950128 2.727990 11.343141 2.165823 9.370853 46 H 7.464194 4.044415 8.887686 2.147325 7.138352 47 H 10.707000 5.068361 13.198925 3.408811 10.747311 48 H 9.519616 5.902181 11.178863 3.409979 8.883904 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402064 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141228 8.078478 7.520790 8.394484 33 H 5.709261 5.018342 6.821894 6.253044 7.062000 34 H 7.066426 6.556529 8.293573 7.862372 8.651196 35 H 6.254628 4.670109 7.192384 5.859857 7.028199 36 H 7.706296 6.351214 8.763596 7.593633 8.719440 37 H 6.540815 5.517243 7.632629 6.772045 7.738292 38 H 6.935333 5.327487 7.797733 6.402752 7.570129 39 H 8.812962 7.053335 9.703384 8.130319 9.404409 40 H 11.149515 10.261418 12.389641 11.593505 12.598829 41 H 11.224023 9.516278 12.161625 10.597853 11.881635 42 H 9.152962 8.578645 10.278531 9.768851 10.564650 43 H 2.917312 4.325189 4.254348 5.325433 5.300756 44 H 9.584305 8.219691 10.304767 9.043155 10.060219 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875045 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381698 3.252015 0.000000 34 H 10.014297 2.606443 1.778893 0.000000 35 H 8.269167 3.059450 4.266039 4.749278 0.000000 36 H 9.998168 2.496876 4.716634 4.527121 1.776036 37 H 9.045983 2.473907 4.854757 4.877652 1.774137 38 H 8.739895 4.034339 2.600868 3.460905 3.492484 39 H 10.554835 4.319103 4.530183 4.581185 3.546097 40 H 13.957633 4.494129 6.149625 4.650800 6.438526 41 H 13.028022 5.806065 6.602121 6.116136 5.556525 42 H 11.839202 4.914930 3.580440 2.546761 6.846241 43 H 6.635085 5.143174 4.667323 5.397662 5.926738 44 H 11.043260 6.969127 4.766306 5.189946 7.122163 45 H 4.580846 6.844876 5.869303 7.053034 6.735470 46 H 4.596604 5.573736 4.580023 6.083647 3.784392 47 H 2.676157 8.956406 7.686177 9.113837 8.221000 48 H 2.676175 8.048878 6.773349 8.408256 6.060826 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990049 4.822006 0.000000 39 H 3.171053 4.711910 2.412313 0.000000 40 H 4.931718 6.133100 6.056537 4.951063 0.000000 41 H 4.521460 6.288569 4.768716 2.498597 4.300559 42 H 6.420203 7.187036 4.508469 5.357807 4.701329 43 H 6.815383 5.592322 6.667681 8.347300 9.354738 44 H 7.266269 8.338897 3.663049 4.661379 7.154447 45 H 8.031115 6.780950 7.434386 9.307896 11.178499 46 H 5.501829 4.871509 4.463240 6.051712 9.516088 47 H 9.757555 8.561738 8.811063 10.753974 13.285801 48 H 7.827084 7.163553 6.518404 8.116631 11.943095 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485515 7.610416 0.000000 44 H 5.807388 4.167790 9.291537 0.000000 45 H 11.655216 9.150262 2.249891 10.011656 0.000000 46 H 8.507546 8.072257 4.798739 7.528815 4.298429 47 H 13.207470 11.062058 4.700781 11.199794 2.451540 48 H 10.549804 10.209502 6.348171 9.062176 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741169 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3353528338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2541 2091. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003170 -0.000002111 2 9 0.000000317 -0.000002326 -0.000000742 3 9 -0.000000151 0.000001409 -0.000000198 4 8 -0.000000201 0.000001464 0.000000580 5 7 0.000000070 -0.000001054 0.000002884 6 7 0.000000121 -0.000000231 -0.000001356 7 7 -0.000000203 0.000000444 0.000003745 8 7 -0.000000039 -0.000001051 0.000005265 9 7 -0.000000328 0.000002428 -0.000000021 10 6 0.000000013 0.000000070 0.000000105 11 6 0.000000100 -0.000000354 -0.000001690 12 6 0.000000115 -0.000001395 0.000001337 13 6 -0.000000026 0.000000428 -0.000000010 14 6 -0.000000008 0.000001102 -0.000002864 15 6 0.000000195 -0.000001069 -0.000001648 16 6 0.000000093 -0.000000797 -0.000000357 17 6 -0.000000286 0.000001983 0.000000303 18 6 0.000000221 -0.000001214 -0.000001464 19 6 0.000000055 -0.000000495 -0.000000500 20 6 -0.000000305 0.000002337 0.000000290 21 6 0.000000005 -0.000001858 0.000003878 22 6 0.000000421 -0.000002783 -0.000001905 23 6 -0.000000118 0.000001101 -0.000000158 24 6 0.000000095 -0.000000450 -0.000001143 25 6 -0.000000229 0.000000152 0.000005132 26 6 0.000000144 -0.000001345 -0.000001304 27 6 -0.000000149 0.000001208 -0.000000725 28 6 0.000000075 -0.000000644 -0.000000837 29 6 -0.000000355 0.000001957 -0.000000535 30 6 -0.000000166 0.000001053 -0.000000559 31 6 0.000000034 0.000001914 -0.000000388 32 1 0.000000239 -0.000001359 -0.000002123 33 1 0.000000126 -0.000001493 0.000001435 34 1 0.000000267 -0.000002515 0.000000889 35 1 -0.000000161 0.000002070 -0.000002439 36 1 -0.000000084 0.000001573 -0.000002911 37 1 0.000000074 0.000000721 -0.000004101 38 1 -0.000000260 0.000001547 0.000001824 39 1 -0.000000379 0.000002940 0.000000648 40 1 0.000000212 -0.000001464 -0.000000808 41 1 -0.000000450 0.000003565 0.000000546 42 1 0.000000223 -0.000003056 0.000003485 43 1 0.000000529 -0.000003806 -0.000002023 44 1 -0.000000386 0.000001181 0.000006097 45 1 0.000000403 -0.000002621 -0.000001633 46 1 -0.000000191 0.000001931 -0.000000643 47 1 0.000000232 -0.000001309 -0.000001097 48 1 -0.000000377 0.000003282 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001647 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 0.000000028 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= -2.91D-11 DEPred=-5.44D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.94185682D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73211 0.26789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 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-0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D102 0.00257 0.00000 -0.00000 0.00000 -0.00000 0.00256 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D105 3.14102 -0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13948 0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D113 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14084 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00064 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.998729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715015 2.562895 2 9 0 -3.569147 -1.141923 1.732298 3 9 0 -7.010462 -1.112030 -1.437649 4 8 0 -0.873480 0.289566 -1.258806 5 7 0 -2.130185 2.040749 0.730080 6 7 0 1.550138 -1.017919 0.230133 7 7 0 -1.822798 2.742881 -0.382981 8 7 0 -3.484109 3.761723 0.750095 9 7 0 8.660274 0.931166 -1.670443 10 6 0 -1.561195 -0.210081 -0.138939 11 6 0 -0.886805 -1.562541 0.256348 12 6 0 -1.437757 0.801621 1.025204 13 6 0 -3.038174 -0.457738 -0.476163 14 6 0 -0.805398 -2.514164 -0.940412 15 6 0 0.478311 -1.383644 0.866422 16 6 0 -3.968969 -0.907090 0.462153 17 6 0 -3.519359 -0.243055 -1.770075 18 6 0 2.652045 -0.968840 1.055471 19 6 0 -5.304211 -1.134373 0.171239 20 6 0 -4.851050 -0.457094 -2.113417 21 6 0 -3.121572 2.659940 1.389487 22 6 0 2.404127 -1.316474 2.361220 23 6 0 -5.722498 -0.899727 -1.130336 24 6 0 3.948674 -0.565583 0.491667 25 6 0 -2.665032 3.762555 -0.327487 26 6 0 5.114063 -0.524472 1.273176 27 6 0 4.033069 -0.210088 -0.863140 28 6 0 6.325888 -0.140810 0.723276 29 6 0 5.239951 0.175212 -1.424920 30 6 0 6.396356 0.212311 -0.633002 31 6 0 7.644108 0.608495 -1.204840 32 1 0 -1.527232 -2.012064 1.021169 33 1 0 -0.379705 1.026518 1.181858 34 1 0 -1.858882 0.401598 1.947346 35 1 0 -0.152147 -2.101126 -1.710395 36 1 0 -1.796904 -2.678370 -1.370002 37 1 0 -0.404137 -3.480177 -0.623068 38 1 0 -1.071881 1.244876 -1.315686 39 1 0 -2.815574 0.094725 -2.522311 40 1 0 -5.989139 -1.481752 0.935467 41 1 0 -5.210961 -0.286949 -3.121834 42 1 0 -3.535008 2.283500 2.314819 43 1 0 3.087241 -1.361412 3.197295 44 1 0 -2.679274 4.528712 -1.090651 45 1 0 5.081629 -0.795458 2.323159 46 1 0 3.134253 -0.240327 -1.468417 47 1 0 7.219882 -0.113252 1.336997 48 1 0 5.293221 0.448218 -2.473523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436838 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611291 4.273462 6.297539 0.000000 5 N 5.076275 3.633794 6.201304 2.932851 0.000000 6 N 2.562360 5.336568 8.722055 3.130557 4.811463 7 N 5.931069 4.755612 6.548628 2.772550 1.351436 8 N 7.156851 5.001769 6.401161 4.786120 2.189808 9 N 9.352730 12.862157 15.805088 9.564181 11.109801 10 C 3.861719 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672928 2.969877 6.386137 2.407761 1.449826 13 C 5.017724 2.372201 4.139037 2.420101 2.919230 14 C 3.916049 4.082246 6.380913 2.822571 5.029199 15 C 1.749974 4.146093 7.839914 3.023833 4.306891 16 C 5.229515 1.352136 3.591926 3.738413 3.484633 17 C 6.259454 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260294 9.979990 4.400999 5.659791 19 C 6.536643 2.333969 2.345274 4.868676 4.524174 20 C 7.405255 4.111178 2.355560 4.136293 4.661309 21 C 5.959623 3.843437 6.110967 4.205478 1.342037 22 C 1.712012 6.008828 10.154196 5.140687 5.872951 23 C 7.497742 3.590300 1.341031 4.994387 5.001226 24 C 3.979155 7.641267 11.141074 5.200827 6.618333 25 C 7.073199 5.395743 6.623956 4.017296 2.090244 26 C 4.702501 8.717234 12.437761 6.551661 7.704183 27 C 4.977129 8.086921 11.095185 4.947770 6.752060 28 C 6.077593 9.996603 13.545151 7.479624 8.732950 29 C 6.294651 9.450030 12.317864 6.116756 7.902098 30 C 6.767109 10.331498 13.496078 7.297131 8.826272 31 C 8.191692 11.722962 14.757061 8.523728 10.066383 32 H 2.767194 2.330722 6.076320 3.305023 4.107746 33 H 3.271496 3.895851 7.443261 2.596873 2.072908 34 H 3.416515 2.313809 6.347286 3.356036 2.059651 35 H 4.384803 4.944501 6.934637 2.537649 5.198431 36 H 4.784311 3.889187 5.444189 3.110260 5.176051 37 H 3.821183 4.586117 7.065069 3.851676 5.940613 38 H 5.208525 4.606881 6.390354 0.977352 2.436920 39 H 6.469764 4.494315 4.497759 2.325110 3.851599 40 H 6.938150 2.570367 2.609880 5.841435 5.228932 41 H 8.360944 5.195106 2.599123 4.755732 5.454045 42 H 5.867115 3.474770 6.139171 4.881629 2.131632 43 H 2.446142 6.819230 11.113438 6.186265 6.699506 44 H 8.006380 6.396641 7.120222 4.610806 3.131536 45 H 4.433268 8.677850 12.667382 7.033568 7.911526 46 H 4.909595 7.482848 10.182144 4.048042 6.144184 47 H 6.775663 10.845164 14.532684 8.508993 9.614147 48 H 7.118507 9.937759 12.445402 6.287203 8.240521 6 7 8 9 10 6 N 0.000000 7 N 5.088834 0.000000 8 N 6.961249 2.254297 0.000000 9 N 7.613485 10.716094 12.702641 0.000000 10 C 3.235616 2.974555 4.501467 10.398383 0.000000 11 C 2.497197 4.452133 5.944540 10.053746 1.562114 12 C 3.587532 2.428937 3.609078 10.452441 1.547258 13 C 4.676031 3.424877 4.416606 11.840990 1.535096 14 C 3.026132 5.383526 7.029940 10.099613 2.553896 15 C 1.299012 4.887160 6.495314 8.873474 2.558825 16 C 5.525094 4.317707 4.702746 12.939278 2.577694 17 C 5.504639 3.703804 4.731886 12.236510 2.548745 18 C 1.377602 5.989177 7.753958 6.865817 4.444515 19 C 6.855592 5.240277 5.255436 14.236049 3.867906 20 C 6.839734 4.733345 5.278887 13.589679 3.844831 21 C 6.057692 2.198939 1.324455 12.294866 3.606644 22 C 2.315159 6.471159 7.940726 7.774674 4.816500 23 C 7.399736 5.388394 5.502319 14.508895 4.333004 24 C 2.454787 6.709757 8.604570 5.395753 5.557220 25 C 6.397776 1.323696 1.353540 11.750866 4.127450 26 C 3.746063 7.844648 9.621519 4.833155 6.830225 27 C 2.830686 6.575846 8.653656 4.833759 5.640944 28 C 4.880604 8.714389 10.557771 3.511179 7.934374 29 C 4.216335 7.586896 9.680030 3.511461 6.932372 30 C 5.073884 8.603534 10.589376 2.591980 7.984055 31 C 6.468449 9.739270 11.730381 1.163398 9.302893 32 H 3.329304 4.966739 6.102414 10.940413 2.143396 33 H 2.968131 2.734437 4.159939 9.479764 2.160925 34 H 4.072502 3.303534 3.919848 11.136493 2.194391 35 H 2.799421 5.293157 7.178369 9.319611 2.833891 36 H 4.064507 5.510431 6.986864 11.066688 2.768307 37 H 3.257278 6.387230 7.988549 10.135111 3.502384 38 H 3.792728 1.917768 4.052260 9.743670 1.934182 39 H 5.279523 3.546134 4.960086 11.537781 2.710505 40 H 7.586392 6.078177 5.814084 15.073760 4.730559 41 H 7.581720 5.306679 5.862218 14.000054 4.714273 42 H 6.411240 3.228129 2.153158 12.901008 4.016816 43 H 3.359274 7.332945 8.684350 7.746578 5.836435 44 H 7.099121 2.103221 2.150437 11.910661 4.961050 45 H 4.111164 8.216700 9.829258 5.633541 7.108566 46 H 2.449314 5.886430 8.046174 5.652444 4.880128 47 H 5.847184 9.637733 11.398917 3.494314 8.904778 48 H 4.844583 7.763606 9.920310 3.495028 7.270946 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815502 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456672 5.914872 4.280827 2.221017 19 C 4.438924 4.407584 2.451916 4.835174 5.829493 20 C 4.749003 4.804776 2.442769 4.687726 6.175761 21 C 4.909942 2.534025 3.634214 6.128983 5.439056 22 C 3.914240 4.585993 6.197322 4.757760 2.438790 23 C 5.074066 5.089199 2.798016 5.178838 6.532325 24 C 4.942788 5.582790 7.054386 5.333761 3.585119 25 C 5.644430 3.478952 4.239364 6.575037 6.147307 26 C 6.174297 6.689271 8.338081 6.625621 4.732211 27 C 5.223748 5.875315 7.086152 5.359617 4.123702 28 C 7.366294 7.826463 9.445886 7.697786 5.979906 29 C 6.586622 7.140538 8.356322 6.634284 5.509400 30 C 7.548873 8.029338 9.459594 7.706713 6.310198 31 C 8.923281 9.353645 10.760064 9.011940 7.720582 32 H 1.094152 2.815110 2.634555 2.149639 2.107383 33 H 2.795880 1.092974 3.466915 4.149900 2.577707 34 H 2.768077 1.089821 2.828883 4.236820 3.133362 35 H 2.167458 4.190732 3.543050 1.090968 2.748135 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703081 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733130 3.787113 3.751508 39 H 3.766646 3.870781 2.131077 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608562 6.468563 41 H 5.633611 5.711391 3.427791 5.397044 7.033972 42 H 5.103167 2.873592 3.943451 6.408188 5.626058 43 H 4.947996 5.465555 7.199418 5.796731 3.498567 44 H 6.490817 4.461997 5.036972 7.289450 6.982581 45 H 6.362573 6.836501 8.595432 6.947081 4.864009 46 H 4.570773 5.311033 6.255452 4.579298 3.716540 47 H 8.305818 8.711425 10.422760 8.680788 6.876344 48 H 7.048977 7.594212 8.615239 6.951208 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647831 6.826178 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781763 4.309112 6.827464 4.543661 4.997732 22 C 6.662612 7.301200 1.373788 8.015464 8.567292 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925059 7.809675 1.470285 9.275887 9.177874 25 C 4.912165 4.342331 7.250516 5.585150 5.076776 26 C 9.127191 9.158414 2.511253 10.494126 10.525066 27 C 8.140934 7.606759 2.482741 9.439758 8.975064 28 C 10.326638 10.156582 3.780623 11.685509 11.535632 29 C 9.462379 8.776080 3.762772 10.744398 10.134206 30 C 10.482957 9.991081 4.273866 11.805238 11.364149 31 C 11.829599 11.210157 5.702428 13.137357 12.573384 32 H 2.737799 3.858628 4.307649 3.969672 4.826109 33 H 4.140003 4.492566 3.631657 5.471888 5.749162 34 H 2.893256 4.122133 4.798125 4.169420 5.116661 35 H 4.551243 3.846311 4.098240 5.569463 4.994493 36 H 3.348446 3.009597 5.347761 4.130442 3.848966 37 H 4.528411 4.636723 4.297040 5.490396 5.579893 38 H 4.023032 2.900096 4.938679 5.077833 4.220805 39 H 3.352757 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657225 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714911 4.803133 7.102344 4.405324 5.371414 43 H 7.581392 8.341022 2.220567 8.923286 9.593639 44 H 5.798488 4.892557 7.953105 6.368139 5.533618 45 H 9.240624 9.541316 2.745902 10.611848 10.883741 46 H 7.391037 6.660447 2.670818 8.642654 8.014242 47 H 11.251040 11.180431 4.655795 12.619611 12.559099 48 H 9.810363 8.867597 4.630083 11.036527 10.190952 21 22 23 24 25 21 C 0.000000 22 C 6.876735 0.000000 23 C 5.077947 8.854755 0.000000 24 C 7.822944 2.538639 9.811938 0.000000 25 C 2.090977 7.663031 5.632897 7.946376 0.000000 26 C 8.830611 3.025700 11.106248 1.403773 9.025244 27 C 8.031206 3.778100 9.783562 1.403212 7.805982 28 C 9.876363 4.409677 12.213740 2.425948 9.857840 29 C 9.165687 4.960028 11.018964 2.426825 8.749980 30 C 10.033559 5.219238 12.179927 2.803774 9.736854 31 C 11.262275 6.624175 13.451634 4.232355 10.816479 32 H 4.950272 4.211314 4.844227 5.688428 6.038185 33 H 3.198283 3.824948 6.132055 4.663262 3.871271 34 H 2.646829 4.614792 5.108141 6.064828 4.137725 35 H 6.410499 4.871166 5.727883 4.901398 6.527616 36 H 6.153623 5.781473 4.316400 6.398542 6.582248 37 H 7.009698 4.633997 5.933044 5.355787 7.593167 38 H 3.677172 5.671224 5.124638 5.634737 3.139008 39 H 4.687870 7.285989 3.372942 7.434724 4.277019 40 H 5.057933 8.515104 2.162728 9.989817 6.336205 41 H 5.779422 9.439988 2.145514 9.850581 5.539731 42 H 1.081145 6.945163 5.175630 8.212591 3.150593 43 H 7.615038 1.080595 9.826141 2.948869 8.471586 44 H 3.136721 8.480718 6.223402 8.507953 1.081489 45 H 8.950086 2.727989 11.343133 2.165824 9.370815 46 H 7.464215 4.044415 8.887696 2.147325 7.138381 47 H 10.706962 5.068360 13.198920 3.408811 10.747275 48 H 9.519627 5.902181 11.178872 3.409979 8.883923 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810523 6.141228 8.078479 7.520790 8.394485 33 H 5.709238 5.018345 6.821872 6.253043 7.061987 34 H 7.066404 6.556529 8.293553 7.862370 8.651184 35 H 6.254638 4.670107 7.192394 5.859857 7.028205 36 H 7.706304 6.351213 8.763605 7.593633 8.719445 37 H 6.540831 5.517238 7.632644 6.772043 7.738299 38 H 6.935323 5.327497 7.797723 6.402760 7.570127 39 H 8.812960 7.053344 9.703383 8.130327 9.404412 40 H 11.149508 10.261421 12.389635 11.593508 12.598827 41 H 11.224022 9.516286 12.161625 10.597862 11.881640 42 H 9.152931 8.578647 10.278500 9.768850 10.564633 43 H 2.917312 4.325190 4.254347 5.325433 5.300756 44 H 9.584281 8.219703 10.304742 9.043164 10.060210 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381686 3.252017 0.000000 34 H 10.014285 2.606445 1.778893 0.000000 35 H 8.269173 3.059450 4.266036 4.749278 0.000000 36 H 9.998173 2.496876 4.716633 4.527123 1.776036 37 H 9.045991 2.473907 4.854756 4.877652 1.774137 38 H 8.739894 4.034339 2.600868 3.460905 3.492483 39 H 10.554840 4.319101 4.530183 4.581186 3.546098 40 H 13.957632 4.494129 6.149624 4.650799 6.438531 41 H 13.028028 5.806062 6.602121 6.116136 5.556528 42 H 11.839184 4.914933 3.580438 2.546761 6.846243 43 H 6.635085 5.143173 4.667324 5.397658 5.926738 44 H 11.043250 6.969127 4.766306 5.189946 7.122163 45 H 4.580846 6.844878 5.869271 7.053005 6.735483 46 H 4.596604 5.573735 4.580039 6.083658 3.784382 47 H 2.676157 8.956407 7.686148 9.113811 8.221013 48 H 2.676176 8.048878 6.773355 8.408260 6.060821 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171050 4.711908 2.412314 0.000000 40 H 4.931726 6.133105 6.056535 4.951063 0.000000 41 H 4.521460 6.288569 4.768715 2.498597 4.300559 42 H 6.420208 7.187038 4.508469 5.357812 4.701330 43 H 6.815383 5.592321 6.667685 8.347302 9.354733 44 H 7.266268 8.338896 3.663049 4.661381 7.154442 45 H 8.031128 6.780973 7.434369 9.307890 11.178488 46 H 5.501821 4.871493 4.463263 6.051726 9.516095 47 H 9.757566 8.561758 8.811048 10.753971 13.285792 48 H 7.827080 7.163544 6.518419 8.116643 11.943101 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485515 7.610409 0.000000 44 H 5.807387 4.167790 9.291541 0.000000 45 H 11.655212 9.150218 2.249889 10.011619 0.000000 46 H 8.507559 8.072274 4.798740 7.528847 4.298429 47 H 13.207468 11.062017 4.700780 11.199759 2.451539 48 H 10.549817 10.209511 6.348172 9.062199 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741170 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3354958459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3502. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3029 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003224 -0.000002112 2 9 0.000000316 -0.000002323 -0.000000772 3 9 -0.000000138 0.000001407 -0.000000195 4 8 -0.000000203 0.000001472 0.000000596 5 7 0.000000025 -0.000001101 0.000002903 6 7 0.000000143 -0.000000253 -0.000001427 7 7 -0.000000115 0.000000397 0.000003768 8 7 -0.000000034 -0.000001077 0.000005277 9 7 -0.000000242 0.000002469 -0.000000062 10 6 0.000000004 0.000000125 0.000000055 11 6 0.000000112 -0.000000415 -0.000001650 12 6 0.000000114 -0.000001333 0.000001322 13 6 -0.000000059 0.000000399 0.000000028 14 6 -0.000000019 0.000001080 -0.000002869 15 6 0.000000139 -0.000000989 -0.000001605 16 6 0.000000083 -0.000000802 -0.000000402 17 6 -0.000000280 0.000001983 0.000000314 18 6 0.000000158 -0.000001245 -0.000001478 19 6 0.000000128 -0.000000486 -0.000000447 20 6 -0.000000283 0.000002338 0.000000291 21 6 0.000000022 -0.000001801 0.000003841 22 6 0.000000410 -0.000002747 -0.000001817 23 6 -0.000000172 0.000001092 -0.000000184 24 6 0.000000107 -0.000000435 -0.000001188 25 6 -0.000000315 0.000000161 0.000005182 26 6 0.000000286 -0.000001344 -0.000001271 27 6 -0.000000108 0.000001249 -0.000000757 28 6 0.000000157 -0.000000602 -0.000001075 29 6 -0.000000144 0.000002010 -0.000000418 30 6 -0.000000071 0.000001072 -0.000000604 31 6 -0.000000430 0.000001754 -0.000000168 32 1 0.000000240 -0.000001343 -0.000002134 33 1 0.000000130 -0.000001497 0.000001437 34 1 0.000000264 -0.000002508 0.000000890 35 1 -0.000000150 0.000002077 -0.000002451 36 1 -0.000000070 0.000001581 -0.000002903 37 1 0.000000068 0.000000723 -0.000004098 38 1 -0.000000253 0.000001547 0.000001799 39 1 -0.000000375 0.000002943 0.000000669 40 1 0.000000198 -0.000001465 -0.000000816 41 1 -0.000000459 0.000003561 0.000000541 42 1 0.000000232 -0.000003056 0.000003455 43 1 0.000000537 -0.000003797 -0.000002042 44 1 -0.000000372 0.000001172 0.000006093 45 1 0.000000369 -0.000002662 -0.000001644 46 1 -0.000000219 0.000001951 -0.000000652 47 1 0.000000191 -0.000001342 -0.000001120 48 1 -0.000000404 0.000003284 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000031 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= 1.36D-12 DEPred=-4.00D-12 R=-3.41D-01 Trust test=-3.41D-01 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.09135628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30202 0.69798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 -0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 0.00000 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2.11086 A73 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 -0.00000 0.00000 0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12090 -0.00000 -0.00000 0.00000 -0.00000 3.12090 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 0.00000 -0.00000 -0.00000 -0.00000 3.14008 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 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0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14084 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.637777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715013 2.562898 2 9 0 -3.569148 -1.141922 1.732298 3 9 0 -7.010461 -1.112033 -1.437650 4 8 0 -0.873480 0.289563 -1.258806 5 7 0 -2.130185 2.040751 0.730076 6 7 0 1.550138 -1.017919 0.230135 7 7 0 -1.822795 2.742881 -0.382985 8 7 0 -3.484108 3.761725 0.750087 9 7 0 8.660271 0.931169 -1.670445 10 6 0 -1.561195 -0.210081 -0.138938 11 6 0 -0.886806 -1.562541 0.256351 12 6 0 -1.437758 0.801622 1.025204 13 6 0 -3.038174 -0.457739 -0.476162 14 6 0 -0.805398 -2.514166 -0.940407 15 6 0 0.478311 -1.383643 0.866425 16 6 0 -3.968969 -0.907091 0.462153 17 6 0 -3.519358 -0.243057 -1.770075 18 6 0 2.652045 -0.968840 1.055473 19 6 0 -5.304211 -1.134375 0.171239 20 6 0 -4.851049 -0.457097 -2.113417 21 6 0 -3.121573 2.659942 1.389481 22 6 0 2.404127 -1.316471 2.361222 23 6 0 -5.722498 -0.899729 -1.130337 24 6 0 3.948674 -0.565583 0.491668 25 6 0 -2.665029 3.762555 -0.327493 26 6 0 5.114067 -0.524490 1.273172 27 6 0 4.033063 -0.210069 -0.863135 28 6 0 6.325892 -0.140827 0.723271 29 6 0 5.239945 0.175231 -1.424915 30 6 0 6.396355 0.212313 -0.633002 31 6 0 7.644106 0.608497 -1.204841 32 1 0 -1.527232 -2.012062 1.021173 33 1 0 -0.379706 1.026519 1.181858 34 1 0 -1.858884 0.401601 1.947346 35 1 0 -0.152146 -2.101129 -1.710390 36 1 0 -1.796904 -2.678372 -1.369997 37 1 0 -0.404137 -3.480179 -0.623061 38 1 0 -1.071879 1.244874 -1.315687 39 1 0 -2.815573 0.094722 -2.522311 40 1 0 -5.989139 -1.481753 0.935467 41 1 0 -5.210960 -0.286954 -3.121835 42 1 0 -3.535010 2.283504 2.314813 43 1 0 3.087241 -1.361407 3.197297 44 1 0 -2.679269 4.528711 -1.090658 45 1 0 5.081638 -0.795493 2.323150 46 1 0 3.134244 -0.240295 -1.468408 47 1 0 7.219889 -0.113285 1.336987 48 1 0 5.293212 0.448252 -2.473515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611292 4.273462 6.297540 0.000000 5 N 5.076276 3.633796 6.201305 2.932851 0.000000 6 N 2.562360 5.336568 8.722054 3.130556 4.811463 7 N 5.931069 4.755614 6.548631 2.772550 1.351436 8 N 7.156853 5.001772 6.401163 4.786119 2.189808 9 N 9.352730 12.862156 15.805085 9.564178 11.109798 10 C 3.861719 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841109 12 C 3.672929 2.969877 6.386138 2.407761 1.449826 13 C 5.017725 2.372201 4.139037 2.420101 2.919230 14 C 3.916049 4.082244 6.380912 2.822572 5.029198 15 C 1.749974 4.146093 7.839914 3.023833 4.306891 16 C 5.229516 1.352136 3.591926 3.738413 3.484635 17 C 6.259455 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260294 9.979989 4.400998 5.659791 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405256 4.111178 2.355560 4.136293 4.661309 21 C 5.959625 3.843439 6.110967 4.205477 1.342037 22 C 1.712012 6.008829 10.154196 5.140686 5.872952 23 C 7.497743 3.590300 1.341031 4.994387 5.001227 24 C 3.979155 7.641267 11.141073 5.200826 6.618333 25 C 7.073200 5.395745 6.623959 4.017295 2.090244 26 C 4.702501 8.717238 12.437763 6.551664 7.704193 27 C 4.977128 8.086918 11.095181 4.947762 6.752047 28 C 6.077593 9.996606 13.545152 7.479626 8.732958 29 C 6.294651 9.450027 12.317860 6.116750 7.902086 30 C 6.767109 10.331497 13.496076 7.297129 8.826270 31 C 8.191692 11.722961 14.757058 8.523726 10.066380 32 H 2.767194 2.330721 6.076320 3.305023 4.107746 33 H 3.271497 3.895851 7.443261 2.596874 2.072908 34 H 3.416518 2.313809 6.347285 3.356036 2.059651 35 H 4.384802 4.944500 6.934636 2.537649 5.198431 36 H 4.784310 3.889185 5.444188 3.110260 5.176051 37 H 3.821182 4.586115 7.065068 3.851676 5.940613 38 H 5.208525 4.606882 6.390356 0.977352 2.436919 39 H 6.469765 4.494314 4.497759 2.325110 3.851598 40 H 6.938151 2.570367 2.609880 5.841436 5.228934 41 H 8.360945 5.195106 2.599123 4.755732 5.454045 42 H 5.867119 3.474771 6.139170 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186264 6.699506 44 H 8.006380 6.396644 7.120227 4.610805 3.131536 45 H 4.433268 8.677857 12.667386 7.033575 7.911545 46 H 4.909594 7.482841 10.182137 4.048028 6.144161 47 H 6.775664 10.845169 14.532687 8.508998 9.614161 48 H 7.118507 9.937753 12.445396 6.287192 8.240501 6 7 8 9 10 6 N 0.000000 7 N 5.088833 0.000000 8 N 6.961249 2.254297 0.000000 9 N 7.613484 10.716088 12.702636 0.000000 10 C 3.235616 2.974556 4.501467 10.398381 0.000000 11 C 2.497197 4.452133 5.944540 10.053746 1.562114 12 C 3.587532 2.428937 3.609078 10.452440 1.547258 13 C 4.676031 3.424879 4.416607 11.840987 1.535096 14 C 3.026131 5.383527 7.029940 10.099612 2.553896 15 C 1.299012 4.887159 6.495315 8.873473 2.558825 16 C 5.525093 4.317709 4.702748 12.939276 2.577694 17 C 5.504639 3.703805 4.731886 12.236507 2.548745 18 C 1.377602 5.989176 7.753959 6.865817 4.444516 19 C 6.855592 5.240280 5.255438 14.236047 3.867906 20 C 6.839734 4.733348 5.278887 13.589675 3.844831 21 C 6.057692 2.198940 1.324455 12.294863 3.606644 22 C 2.315159 6.471158 7.940727 7.774674 4.816501 23 C 7.399736 5.388397 5.502321 14.508892 4.333005 24 C 2.454787 6.709755 8.604569 5.395753 5.557220 25 C 6.397774 1.323696 1.353540 11.750859 4.127450 26 C 3.746063 7.844656 9.621531 4.833155 6.830229 27 C 2.830685 6.575830 8.653641 4.833759 5.640938 28 C 4.880604 8.714395 10.557780 3.511179 7.934377 29 C 4.216334 7.586880 9.680014 3.511461 6.932367 30 C 5.073883 8.603529 10.589372 2.591980 7.984054 31 C 6.468449 9.739264 11.730377 1.163398 9.302891 32 H 3.329305 4.966739 6.102415 10.940413 2.143396 33 H 2.968131 2.734436 4.159939 9.479764 2.160925 34 H 4.072503 3.303534 3.919849 11.136493 2.194391 35 H 2.799421 5.293157 7.178369 9.319610 2.833892 36 H 4.064507 5.510431 6.986864 11.066687 2.768307 37 H 3.257278 6.387230 7.988550 10.135112 3.502384 38 H 3.792727 1.917768 4.052260 9.743665 1.934183 39 H 5.279523 3.546135 4.960085 11.537778 2.710505 40 H 7.586392 6.078180 5.814087 15.073759 4.730559 41 H 7.581719 5.306681 5.862218 14.000050 4.714273 42 H 6.411241 3.228129 2.153159 12.901007 4.016816 43 H 3.359274 7.332943 8.684351 7.746578 5.836435 44 H 7.099119 2.103221 2.150437 11.910652 4.961050 45 H 4.111164 8.216718 9.829281 5.633541 7.108573 46 H 2.449314 5.886402 8.046146 5.652444 4.880118 47 H 5.847184 9.637745 11.398934 3.494314 8.904783 48 H 4.844583 7.763581 9.920285 3.495027 7.270938 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815501 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456673 5.914872 4.280826 2.221017 19 C 4.438924 4.407585 2.451916 4.835173 5.829493 20 C 4.749003 4.804776 2.442769 4.687726 6.175761 21 C 4.909942 2.534025 3.634214 6.128983 5.439056 22 C 3.914240 4.585995 6.197323 4.757760 2.438790 23 C 5.074066 5.089199 2.798016 5.178837 6.532325 24 C 4.942788 5.582791 7.054386 5.333761 3.585119 25 C 5.644430 3.478952 4.239365 6.575037 6.147307 26 C 6.174297 6.689280 8.338084 6.625617 4.732211 27 C 5.223748 5.875306 7.086147 5.359621 4.123702 28 C 7.366294 7.826470 9.445888 7.697782 5.979906 29 C 6.586621 7.140530 8.356317 6.634288 5.509400 30 C 7.548873 8.029337 9.459593 7.706713 6.310198 31 C 8.923281 9.353644 10.760062 9.011940 7.720582 32 H 1.094152 2.815109 2.634555 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149900 2.577707 34 H 2.768077 1.089821 2.828883 4.236820 3.133363 35 H 2.167458 4.190732 3.543050 1.090968 2.748134 36 H 2.172180 4.239851 2.696461 1.092976 3.443038 37 H 2.164179 4.703081 4.011841 1.093115 2.718961 38 H 3.222907 2.410416 2.733131 3.787113 3.751507 39 H 3.766646 3.870781 2.131077 3.653699 4.951643 40 H 5.147964 5.092831 3.427755 5.608561 6.468563 41 H 5.633611 5.711391 3.427791 5.397044 7.033972 42 H 5.103167 2.873592 3.943450 6.408188 5.626059 43 H 4.947996 5.465556 7.199419 5.796731 3.498567 44 H 6.490817 4.461997 5.036973 7.289450 6.982580 45 H 6.362573 6.836516 8.595438 6.947073 4.864009 46 H 4.570773 5.311016 6.255443 4.579307 3.716540 47 H 8.305818 8.711436 10.422764 8.680782 6.876344 48 H 7.048977 7.594199 8.615232 6.951214 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647831 6.826177 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781764 4.309111 6.827465 4.543662 4.997731 22 C 6.662613 7.301200 1.373788 8.015464 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925059 7.809674 1.470285 9.275887 9.177873 25 C 4.912168 4.342332 7.250515 5.585153 5.076778 26 C 9.127194 9.158416 2.511253 10.494128 10.525068 27 C 8.140930 7.606754 2.482740 9.439755 8.975059 28 C 10.326640 10.156583 3.780623 11.685511 11.535633 29 C 9.462375 8.776075 3.762772 10.744394 10.134201 30 C 10.482956 9.991079 4.273866 11.805237 11.364147 31 C 11.829598 11.210155 5.702428 13.137356 12.573381 32 H 2.737799 3.858629 4.307649 3.969672 4.826109 33 H 4.140003 4.492566 3.631658 5.471888 5.749162 34 H 2.893255 4.122133 4.798127 4.169419 5.116660 35 H 4.551242 3.846311 4.098239 5.569462 4.994493 36 H 3.348444 3.009597 5.347761 4.130441 3.848966 37 H 4.528410 4.636723 4.297039 5.490394 5.579893 38 H 4.023033 2.900097 4.938678 5.077835 4.220806 39 H 3.352757 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657225 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714911 4.803131 7.102347 4.405324 5.371413 43 H 7.581393 8.341022 2.220567 8.923287 9.593639 44 H 5.798491 4.892559 7.953103 6.368143 5.533620 45 H 9.240630 9.541321 2.745902 10.611853 10.883745 46 H 7.391029 6.660438 2.670817 8.642647 8.014234 47 H 11.251044 11.180434 4.655795 12.619615 12.559102 48 H 9.810356 8.867589 4.630083 11.036521 10.190945 21 22 23 24 25 21 C 0.000000 22 C 6.876737 0.000000 23 C 5.077948 8.854755 0.000000 24 C 7.822945 2.538639 9.811937 0.000000 25 C 2.090977 7.663031 5.632900 7.946374 0.000000 26 C 8.830623 3.025700 11.106250 1.403773 9.025254 27 C 8.031193 3.778100 9.783558 1.403212 7.805965 28 C 9.876372 4.409678 12.213742 2.425948 9.857847 29 C 9.165675 4.960028 11.018960 2.426825 8.749962 30 C 10.033558 5.219238 12.179925 2.803774 9.736849 31 C 11.262272 6.624175 13.451632 4.232355 10.816473 32 H 4.950272 4.211314 4.844227 5.688428 6.038185 33 H 3.198283 3.824948 6.132055 4.663263 3.871270 34 H 2.646829 4.614795 5.108140 6.064830 4.137725 35 H 6.410499 4.871165 5.727883 4.901396 6.527616 36 H 6.153622 5.781473 4.316399 6.398541 6.582248 37 H 7.009698 4.633997 5.933044 5.355787 7.593167 38 H 3.677172 5.671223 5.124640 5.634735 3.139007 39 H 4.687868 7.285989 3.372942 7.434723 4.277019 40 H 5.057935 8.515106 2.162728 9.989817 6.336209 41 H 5.779421 9.439988 2.145514 9.850580 5.539732 42 H 1.081145 6.945166 5.175628 8.212593 3.150593 43 H 7.615039 1.080595 9.826142 2.948869 8.471584 44 H 3.136721 8.480717 6.223406 8.507950 1.081489 45 H 8.950108 2.727990 11.343138 2.165823 9.370835 46 H 7.464191 4.044415 8.887689 2.147325 7.138351 47 H 10.706978 5.068360 13.198923 3.408811 10.747289 48 H 9.519606 5.902181 11.178866 3.409979 8.883896 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810523 6.141228 8.078479 7.520790 8.394485 33 H 5.709248 5.018334 6.821880 6.253034 7.061987 34 H 7.066414 6.556522 8.293560 7.862364 8.651185 35 H 6.254633 4.670111 7.192390 5.859860 7.028204 36 H 7.706300 6.351216 8.763601 7.593636 8.719444 37 H 6.540823 5.517246 7.632638 6.772050 7.738300 38 H 6.935328 5.327486 7.797726 6.402749 7.570123 39 H 8.812962 7.053338 9.703384 8.130321 9.404410 40 H 11.149511 10.261418 12.389637 11.593504 12.598826 41 H 11.224023 9.516281 12.161626 10.597857 11.881638 42 H 9.152944 8.578636 10.278511 9.768839 10.564633 43 H 2.917312 4.325190 4.254348 5.325433 5.300756 44 H 9.584290 8.219684 10.304749 9.043145 10.060203 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381685 3.252016 0.000000 34 H 10.014285 2.606445 1.778893 0.000000 35 H 8.269172 3.059450 4.266036 4.749278 0.000000 36 H 9.998172 2.496876 4.716633 4.527122 1.776036 37 H 9.045992 2.473907 4.854756 4.877652 1.774137 38 H 8.739889 4.034339 2.600868 3.460905 3.492483 39 H 10.554837 4.319102 4.530183 4.581185 3.546099 40 H 13.957630 4.494128 6.149624 4.650799 6.438530 41 H 13.028025 5.806063 6.602121 6.116135 5.556528 42 H 11.839183 4.914933 3.580439 2.546761 6.846243 43 H 6.635085 5.143173 4.667323 5.397660 5.926737 44 H 11.043242 6.969127 4.766306 5.189946 7.122163 45 H 4.580846 6.844877 5.869289 7.053021 6.735475 46 H 4.596604 5.573736 4.580019 6.083644 3.784392 47 H 2.676157 8.956407 7.686161 9.113823 8.221006 48 H 2.676175 8.048879 6.773340 8.408249 6.060828 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990047 4.822005 0.000000 39 H 3.171051 4.711909 2.412314 0.000000 40 H 4.931724 6.133104 6.056537 4.951063 0.000000 41 H 4.521460 6.288569 4.768717 2.498597 4.300559 42 H 6.420207 7.187038 4.508469 5.357809 4.701330 43 H 6.815383 5.592321 6.667684 8.347301 9.354734 44 H 7.266268 8.338896 3.663049 4.661381 7.154447 45 H 8.031120 6.780960 7.434380 9.307895 11.178494 46 H 5.501829 4.871509 4.463242 6.051716 9.516089 47 H 9.757560 8.561749 8.811055 10.753973 13.285795 48 H 7.827086 7.163556 6.518401 8.116634 11.943095 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485515 7.610412 0.000000 44 H 5.807389 4.167790 9.291539 0.000000 45 H 11.655215 9.150241 2.249891 10.011639 0.000000 46 H 8.507551 8.072253 4.798740 7.528815 4.298429 47 H 13.207470 11.062034 4.700781 11.199773 2.451540 48 H 10.549809 10.209492 6.348171 9.062168 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741168 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3355065798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003144 -0.000002099 2 9 0.000000317 -0.000002330 -0.000000746 3 9 -0.000000152 0.000001409 -0.000000201 4 8 -0.000000205 0.000001479 0.000000610 5 7 0.000000002 -0.000001030 0.000002961 6 7 0.000000081 -0.000000219 -0.000001363 7 7 -0.000000194 0.000000353 0.000003733 8 7 -0.000000054 -0.000001154 0.000005260 9 7 -0.000000297 0.000002457 -0.000000031 10 6 -0.000000007 0.000000062 0.000000074 11 6 0.000000116 -0.000000391 -0.000001666 12 6 0.000000119 -0.000001358 0.000001312 13 6 -0.000000042 0.000000416 0.000000017 14 6 -0.000000025 0.000001091 -0.000002852 15 6 0.000000194 -0.000001064 -0.000001665 16 6 0.000000097 -0.000000785 -0.000000424 17 6 -0.000000261 0.000001981 0.000000336 18 6 0.000000195 -0.000001188 -0.000001491 19 6 0.000000078 -0.000000484 -0.000000496 20 6 -0.000000297 0.000002338 0.000000287 21 6 0.000000061 -0.000001842 0.000003859 22 6 0.000000419 -0.000002824 -0.000001856 23 6 -0.000000133 0.000001089 -0.000000131 24 6 0.000000103 -0.000000438 -0.000001182 25 6 -0.000000240 0.000000265 0.000005168 26 6 0.000000221 -0.000001347 -0.000001304 27 6 -0.000000113 0.000001233 -0.000000727 28 6 0.000000127 -0.000000606 -0.000001036 29 6 -0.000000205 0.000001990 -0.000000437 30 6 -0.000000113 0.000001059 -0.000000570 31 6 -0.000000241 0.000001809 -0.000000267 32 1 0.000000248 -0.000001352 -0.000002132 33 1 0.000000131 -0.000001496 0.000001435 34 1 0.000000266 -0.000002509 0.000000892 35 1 -0.000000152 0.000002074 -0.000002450 36 1 -0.000000077 0.000001574 -0.000002911 37 1 0.000000073 0.000000721 -0.000004105 38 1 -0.000000262 0.000001547 0.000001804 39 1 -0.000000379 0.000002940 0.000000655 40 1 0.000000211 -0.000001461 -0.000000812 41 1 -0.000000453 0.000003563 0.000000541 42 1 0.000000245 -0.000003041 0.000003444 43 1 0.000000548 -0.000003812 -0.000002020 44 1 -0.000000381 0.000001183 0.000006087 45 1 0.000000378 -0.000002643 -0.000001620 46 1 -0.000000211 0.000001933 -0.000000654 47 1 0.000000201 -0.000001319 -0.000001107 48 1 -0.000000392 0.000003274 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006087 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -2.14D-11 DEPred=-7.64D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.92216479D-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= 5.36437120D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 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-0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-3.026795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715036 2.562899 2 9 0 -3.569145 -1.141901 1.732309 3 9 0 -7.010467 -1.112026 -1.437631 4 8 0 -0.873478 0.289543 -1.258816 5 7 0 -2.130168 2.040753 0.730055 6 7 0 1.550134 -1.017923 0.230141 7 7 0 -1.822783 2.742871 -0.383015 8 7 0 -3.484085 3.761732 0.750056 9 7 0 8.660253 0.931220 -1.670431 10 6 0 -1.561192 -0.210089 -0.138942 11 6 0 -0.886809 -1.562549 0.256356 12 6 0 -1.437746 0.801623 1.025191 13 6 0 -3.038173 -0.457742 -0.476160 14 6 0 -0.805404 -2.514182 -0.940395 15 6 0 0.478309 -1.383653 0.866430 16 6 0 -3.968968 -0.907080 0.462162 17 6 0 -3.519360 -0.243072 -1.770074 18 6 0 2.652042 -0.968851 1.055477 19 6 0 -5.304213 -1.134360 0.171253 20 6 0 -4.851053 -0.457109 -2.113410 21 6 0 -3.121551 2.659955 1.389459 22 6 0 2.404128 -1.316495 2.361224 23 6 0 -5.722501 -0.899726 -1.130323 24 6 0 3.948669 -0.565585 0.491674 25 6 0 -2.665011 3.762549 -0.327528 26 6 0 5.114073 -0.524544 1.273163 27 6 0 4.033044 -0.210008 -0.863113 28 6 0 6.325895 -0.140868 0.723264 29 6 0 5.239922 0.175306 -1.424892 30 6 0 6.396343 0.212337 -0.632993 31 6 0 7.644091 0.608536 -1.204829 32 1 0 -1.527237 -2.012062 1.021181 33 1 0 -0.379693 1.026516 1.181839 34 1 0 -1.858871 0.401612 1.947337 35 1 0 -0.152152 -2.101153 -1.710382 36 1 0 -1.796911 -2.678388 -1.369985 37 1 0 -0.404147 -3.480194 -0.623043 38 1 0 -1.071876 1.244854 -1.315706 39 1 0 -2.815575 0.094696 -2.522315 40 1 0 -5.989141 -1.481727 0.935487 41 1 0 -5.210965 -0.286974 -3.121829 42 1 0 -3.534985 2.283528 2.314796 43 1 0 3.087243 -1.361434 3.197298 44 1 0 -2.679252 4.528698 -1.090701 45 1 0 5.081656 -0.795601 2.323128 46 1 0 3.134216 -0.240195 -1.468375 47 1 0 7.219901 -0.113366 1.336969 48 1 0 5.293178 0.448378 -2.473479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611302 4.273462 6.297539 0.000000 5 N 5.076294 3.633793 6.201305 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811449 7 N 5.931088 4.755610 6.548627 2.772548 1.351436 8 N 7.156871 5.001767 6.401161 4.786119 2.189808 9 N 9.352730 12.862140 15.805079 9.564163 11.109752 10 C 3.861728 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672945 2.969876 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919230 14 C 3.916041 4.082250 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484633 17 C 6.259458 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260289 9.979989 4.401000 5.659784 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959642 3.843435 6.110969 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140695 5.872960 23 C 7.497743 3.590300 1.341031 4.994386 5.001227 24 C 3.979155 7.641259 11.141071 5.200823 6.618314 25 C 7.073220 5.395740 6.623956 4.017295 2.090244 26 C 4.702502 8.717237 12.437766 6.551674 7.704204 27 C 4.977128 8.086898 11.095172 4.947736 6.751985 28 C 6.077594 9.996602 13.545153 7.479630 8.732956 29 C 6.294650 9.450007 12.317850 6.116723 7.902021 30 C 6.767109 10.331485 13.496071 7.297117 8.826234 31 C 8.191692 11.722947 14.757053 8.523712 10.066339 32 H 2.767192 2.330723 6.076317 3.305023 4.107747 33 H 3.271518 3.895851 7.443262 2.596873 2.072908 34 H 3.416530 2.313808 6.347287 3.356036 2.059651 35 H 4.384797 4.944505 6.934641 2.537647 5.198429 36 H 4.784304 3.889194 5.444192 3.110258 5.176052 37 H 3.821168 4.586122 7.065071 3.851675 5.940613 38 H 5.208541 4.606880 6.390353 0.977352 2.436919 39 H 6.469769 4.494315 4.497759 2.325109 3.851601 40 H 6.938150 2.570366 2.609881 5.841435 5.228932 41 H 8.360946 5.195106 2.599123 4.755731 5.454047 42 H 5.867133 3.474769 6.139175 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699518 44 H 8.006401 6.396638 7.120221 4.610804 3.131536 45 H 4.433270 8.677866 12.667394 7.033597 7.911586 46 H 4.909592 7.482814 10.182123 4.047981 6.144067 47 H 6.775665 10.845169 14.532691 8.509009 9.614176 48 H 7.118506 9.937726 12.445381 6.287152 8.240410 6 7 8 9 10 6 N 0.000000 7 N 5.088821 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613483 10.716042 12.702579 0.000000 10 C 3.235610 2.974555 4.501467 10.398365 0.000000 11 C 2.497197 4.452132 5.944540 10.053745 1.562114 12 C 3.587517 2.428937 3.609078 10.452405 1.547258 13 C 4.676027 3.424876 4.416606 11.840975 1.535096 14 C 3.026138 5.383525 7.029940 10.099625 2.553896 15 C 1.299012 4.887160 6.495313 8.873473 2.558826 16 C 5.525089 4.317705 4.702744 12.939263 2.577694 17 C 5.504637 3.703804 4.731887 12.236497 2.548745 18 C 1.377602 5.989173 7.753951 6.865817 4.444514 19 C 6.855589 5.240275 5.255435 14.236036 3.867906 20 C 6.839732 4.733345 5.278888 13.589668 3.844831 21 C 6.057676 2.198939 1.324455 12.294810 3.606644 22 C 2.315159 6.471172 7.940737 7.774675 4.816505 23 C 7.399734 5.388394 5.502320 14.508884 4.333005 24 C 2.454786 6.709740 8.604549 5.395753 5.557213 25 C 6.397762 1.323696 1.353540 11.750805 4.127449 26 C 3.746062 7.844673 9.621545 4.833155 6.830234 27 C 2.830684 6.575766 8.653570 4.833759 5.640913 28 C 4.880603 8.714399 10.557780 3.511179 7.934377 29 C 4.216333 7.586811 9.679936 3.511461 6.932341 30 C 5.073882 8.603495 10.589329 2.591980 7.984040 31 C 6.468448 9.739223 11.730325 1.163398 9.302876 32 H 3.329305 4.966739 6.102414 10.940414 2.143396 33 H 2.968112 2.734438 4.159939 9.479723 2.160925 34 H 4.072488 3.303534 3.919849 11.136458 2.194391 35 H 2.799428 5.293154 7.178367 9.319623 2.833891 36 H 4.064512 5.510429 6.986865 11.066699 2.768308 37 H 3.257288 6.387228 7.988549 10.135135 3.502384 38 H 3.792722 1.917767 4.052259 9.743641 1.934182 39 H 5.279522 3.546135 4.960089 11.537769 2.710505 40 H 7.586389 6.078175 5.814082 15.073747 4.730559 41 H 7.581719 5.306679 5.862221 14.000045 4.714273 42 H 6.411224 3.228129 2.153158 12.900954 4.016817 43 H 3.359273 7.332960 8.684364 7.746580 5.836440 44 H 7.099108 2.103221 2.150437 11.910597 4.961049 45 H 4.111163 8.216768 9.829332 5.633541 7.108590 46 H 2.449313 5.886300 8.046040 5.652444 4.880078 47 H 5.847183 9.637768 11.398955 3.494314 8.904789 48 H 4.844582 7.763481 9.920174 3.495028 7.270903 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815505 4.490972 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456665 5.914871 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534025 3.634215 6.128984 5.439054 22 C 3.914240 4.586001 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582774 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239363 6.575036 6.147307 26 C 6.174296 6.689286 8.338088 6.625611 4.732210 27 C 5.223747 5.875256 7.086129 5.359643 4.123701 28 C 7.366293 7.826466 9.445888 7.697780 5.979906 29 C 6.586620 7.140479 8.356298 6.634309 5.509399 30 C 7.548872 8.029308 9.459583 7.706723 6.310197 31 C 8.923280 9.353611 10.760050 9.011952 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107382 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828884 4.236820 3.133359 35 H 2.167457 4.190730 3.543052 1.090968 2.748135 36 H 2.172180 4.239852 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718960 38 H 3.222908 2.410417 2.733129 3.787112 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633609 5.711392 3.427791 5.397043 7.033971 42 H 5.103167 2.873592 3.943453 6.408190 5.626056 43 H 4.947996 5.465564 7.199421 5.796726 3.498568 44 H 6.490817 4.461997 5.036970 7.289448 6.982581 45 H 6.362572 6.836547 8.595451 6.947056 4.864009 46 H 4.570772 5.310941 6.255414 4.579344 3.716538 47 H 8.305817 8.711445 10.422769 8.680774 6.876344 48 H 7.048976 7.594130 8.615204 6.951245 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781763 4.309114 6.827456 4.543661 4.997735 22 C 6.662612 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387126 1.386288 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912163 4.342332 7.250511 5.585148 5.076777 26 C 9.127196 9.158422 2.511253 10.494130 10.525073 27 C 8.140913 7.606739 2.482740 9.439741 8.975048 28 C 10.326638 10.156585 3.780623 11.685510 11.535636 29 C 9.462357 8.776059 3.762771 10.744379 10.134189 30 C 10.482945 9.991072 4.273865 11.805228 11.364142 31 C 11.829586 11.210146 5.702428 13.137346 12.573374 32 H 2.737798 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492566 3.631649 5.471888 5.749162 34 H 2.893256 4.122134 4.798116 4.169420 5.116661 35 H 4.551246 3.846312 4.098242 5.569468 4.994495 36 H 3.348451 3.009596 5.347763 4.130448 3.848967 37 H 4.528414 4.636722 4.297042 5.490400 5.579893 38 H 4.023031 2.900095 4.938680 5.077832 4.220804 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714912 4.803136 7.102335 4.405326 5.371418 43 H 7.581393 8.341026 2.220567 8.923286 9.593641 44 H 5.798485 4.892557 7.953102 6.368137 5.533617 45 H 9.240640 9.541335 2.745902 10.611861 10.883756 46 H 7.391004 6.660413 2.670817 8.642627 8.014215 47 H 11.251047 11.180441 4.655795 12.619618 12.559108 48 H 9.810332 8.867565 4.630082 11.036501 10.190926 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077949 8.854755 0.000000 24 C 7.822923 2.538639 9.811934 0.000000 25 C 2.090977 7.663044 5.632897 7.946358 0.000000 26 C 8.830632 3.025701 11.106253 1.403773 9.025272 27 C 8.031127 3.778099 9.783546 1.403212 7.805895 28 C 9.876368 4.409679 12.213742 2.425948 9.857851 29 C 9.165603 4.960028 11.018947 2.426825 8.749885 30 C 10.033516 5.219238 12.179919 2.803774 9.736810 31 C 11.262224 6.624175 13.451624 4.232355 10.816425 32 H 4.950273 4.211313 4.844224 5.688429 6.038185 33 H 3.198283 3.824958 6.132055 4.663242 3.871272 34 H 2.646829 4.614797 5.108142 6.064812 4.137726 35 H 6.410498 4.871162 5.727887 4.901402 6.527614 36 H 6.153625 5.781470 4.316403 6.398546 6.582248 37 H 7.009699 4.633989 5.933047 5.355796 7.593166 38 H 3.677172 5.671236 5.124637 5.634730 3.139007 39 H 4.687873 7.285993 3.372942 7.434722 4.277021 40 H 5.057933 8.515103 2.162728 9.989812 6.336203 41 H 5.779425 9.439990 2.145514 9.850580 5.539732 42 H 1.081145 6.945169 5.175633 8.212569 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471601 44 H 3.136721 8.480732 6.223401 8.507936 1.081489 45 H 8.950151 2.727992 11.343147 2.165823 9.370889 46 H 7.464094 4.044413 8.887671 2.147325 7.138244 47 H 10.706993 5.068362 13.198927 3.408810 10.747314 48 H 9.519507 5.902180 11.178848 3.409979 8.883784 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709255 5.018273 6.821875 6.252974 7.061952 34 H 7.066415 6.556476 8.293553 7.862316 8.651155 35 H 6.254627 4.670135 7.192388 5.859884 7.028214 36 H 7.706295 6.351236 8.763599 7.593656 8.719453 37 H 6.540812 5.517284 7.632635 6.772087 7.738318 38 H 6.935343 5.327445 7.797733 6.402707 7.570105 39 H 8.812969 7.053324 9.703388 8.130306 9.404404 40 H 11.149510 10.261404 12.389634 11.593490 12.598817 41 H 11.224029 9.516272 12.161629 10.597846 11.881634 42 H 9.152949 8.578572 10.278503 9.768770 10.564591 43 H 2.917314 4.325189 4.254350 5.325433 5.300758 44 H 9.584312 8.219614 10.304756 9.043066 10.060164 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381647 3.252019 0.000000 34 H 10.014253 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998183 2.496876 4.716633 4.527125 1.776036 37 H 9.046012 2.473907 4.854754 4.877653 1.774137 38 H 8.739867 4.034339 2.600868 3.460906 3.492481 39 H 10.554829 4.319098 4.530184 4.581187 3.546098 40 H 13.957620 4.494127 6.149624 4.650799 6.438536 41 H 13.028020 5.806058 6.602121 6.116137 5.556530 42 H 11.839134 4.914935 3.580439 2.546761 6.846243 43 H 6.635087 5.143173 4.667336 5.397663 5.926734 44 H 11.043193 6.969127 4.766308 5.189946 7.122160 45 H 4.580847 6.844875 5.869326 7.053046 6.735459 46 H 4.596605 5.573738 4.579928 6.083578 3.784435 47 H 2.676157 8.956406 7.686171 9.113828 8.220998 48 H 2.676175 8.048880 6.773260 8.408187 6.060861 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171046 4.711906 2.412314 0.000000 40 H 4.931733 6.133110 6.056534 4.951063 0.000000 41 H 4.521459 6.288568 4.768715 2.498596 4.300559 42 H 6.420212 7.187040 4.508469 5.357815 4.701331 43 H 6.815379 5.592312 6.667698 8.347307 9.354731 44 H 7.266266 8.338895 3.663048 4.661382 7.154439 45 H 8.031105 6.780929 7.434415 9.307911 11.178500 46 H 5.501862 4.871571 4.463170 6.051690 9.516070 47 H 9.757553 8.561734 8.811073 10.753983 13.285796 48 H 7.827115 7.163610 6.518337 8.116609 11.943076 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610417 0.000000 44 H 5.807387 4.167791 9.291558 0.000000 45 H 11.655227 9.150279 2.249895 10.011698 0.000000 46 H 8.507535 8.072162 4.798738 7.528704 4.298429 47 H 13.207477 11.062044 4.700783 11.199803 2.451540 48 H 10.549793 10.209398 6.348171 9.062049 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623072 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361588122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2845 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2857 1674. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000003314 -0.000002171 2 9 0.000000310 -0.000002317 -0.000000799 3 9 -0.000000131 0.000001405 -0.000000190 4 8 -0.000000170 0.000001399 0.000000541 5 7 -0.000000153 -0.000001206 0.000003118 6 7 0.000000128 -0.000000300 -0.000001459 7 7 0.000000158 0.000000430 0.000003634 8 7 0.000000102 -0.000001148 0.000005458 9 7 -0.000000249 0.000002448 -0.000000073 10 6 0.000000016 0.000000182 0.000000087 11 6 0.000000103 -0.000000416 -0.000001601 12 6 0.000000153 -0.000001364 0.000001319 13 6 -0.000000121 0.000000393 -0.000000011 14 6 0.000000008 0.000001062 -0.000002918 15 6 0.000000164 -0.000000934 -0.000001562 16 6 0.000000036 -0.000000820 -0.000000369 17 6 -0.000000282 0.000001984 0.000000305 18 6 0.000000069 -0.000001329 -0.000001510 19 6 0.000000226 -0.000000494 -0.000000357 20 6 -0.000000263 0.000002353 0.000000277 21 6 -0.000000062 -0.000001687 0.000003737 22 6 0.000000402 -0.000002667 -0.000001724 23 6 -0.000000232 0.000001100 -0.000000234 24 6 0.000000157 -0.000000419 -0.000001204 25 6 -0.000000571 0.000000187 0.000005186 26 6 0.000000350 -0.000001330 -0.000001188 27 6 -0.000000130 0.000001263 -0.000000876 28 6 0.000000130 -0.000000628 -0.000000896 29 6 -0.000000229 0.000001975 -0.000000469 30 6 -0.000000103 0.000001079 -0.000000678 31 6 -0.000000326 0.000001809 -0.000000190 32 1 0.000000257 -0.000001327 -0.000002157 33 1 0.000000122 -0.000001484 0.000001447 34 1 0.000000277 -0.000002493 0.000000850 35 1 -0.000000159 0.000002072 -0.000002438 36 1 -0.000000058 0.000001594 -0.000002888 37 1 0.000000052 0.000000742 -0.000004093 38 1 -0.000000256 0.000001574 0.000001825 39 1 -0.000000367 0.000002944 0.000000682 40 1 0.000000183 -0.000001472 -0.000000823 41 1 -0.000000479 0.000003566 0.000000526 42 1 0.000000268 -0.000003040 0.000003375 43 1 0.000000542 -0.000003781 -0.000002042 44 1 -0.000000343 0.000001159 0.000006077 45 1 0.000000371 -0.000002617 -0.000001661 46 1 -0.000000190 0.000001921 -0.000000638 47 1 0.000000203 -0.000001314 -0.000001104 48 1 -0.000000400 0.000003258 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001649 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 0.000000044 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= -6.82D-12 DEPred=-3.03D-12 R= 2.25D+00 Trust test= 2.25D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-3.23323649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22836 0.77164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 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2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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1.92710 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 -0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 -0.00000 0.00000 2.07391 A74 2.09841 0.00000 -0.00000 0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 -0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 -0.00000 -0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 -0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 0.00000 0.00000 0.00000 0.00000 3.12090 D3 -0.00374 -0.00000 -0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 -0.00000 0.00000 -0.00000 0.00000 3.14008 D5 -2.80442 0.00000 0.00000 -0.00000 0.00000 -2.80442 D6 -0.72516 -0.00000 0.00000 -0.00000 0.00000 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0.00592 D25 -3.14031 -0.00000 -0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92395 0.00000 -0.00000 0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 -0.00000 0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00000 0.00000 -0.00000 -2.98837 D33 -2.99407 -0.00000 -0.00000 0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 -0.00000 0.00000 -0.00000 -0.82308 D35 1.22470 -0.00000 -0.00000 0.00000 -0.00000 1.22470 D36 1.17225 0.00000 -0.00000 0.00000 -0.00000 1.17225 D37 -2.93995 0.00000 -0.00000 0.00000 -0.00000 -2.93995 D38 -0.89216 -0.00000 -0.00000 0.00000 -0.00000 -0.89217 D39 1.15759 0.00000 -0.00000 0.00000 -0.00000 1.15759 D40 -0.92704 0.00000 -0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 -0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 -0.00000 0.00000 -0.00000 -3.07491 D43 1.12365 -0.00000 -0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 0.00000 -0.00000 0.00000 -0.00000 -0.97638 D45 -0.96842 0.00000 -0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 -0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 -0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 -0.00000 0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 -0.00000 0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 -0.00000 0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 -0.00000 0.00000 -0.00000 -2.01276 D52 -0.98902 0.00000 -0.00000 0.00000 -0.00000 -0.98902 D53 2.15760 0.00000 -0.00000 0.00000 -0.00000 2.15759 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92808 -0.00000 -0.00001 0.00000 -0.00001 1.92807 D64 -1.24484 -0.00000 -0.00001 0.00000 -0.00001 -1.24485 D65 -2.17192 -0.00000 -0.00001 0.00000 -0.00001 -2.17193 D66 0.93834 -0.00000 -0.00001 0.00000 -0.00001 0.93833 D67 -0.10965 -0.00000 -0.00001 0.00000 -0.00001 -0.10966 D68 3.00061 -0.00000 -0.00001 0.00000 -0.00001 3.00060 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 -0.00000 0.00000 -0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00788 D75 0.00425 0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 -0.00000 0.00000 -0.00000 -3.12902 D77 -3.13847 -0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00313 -0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11643 -0.00000 -0.00003 -0.00000 -0.00003 -3.11646 D90 0.02553 -0.00000 -0.00003 -0.00000 -0.00003 0.02550 D91 0.02440 -0.00000 -0.00003 -0.00000 -0.00003 0.02437 D92 -3.11682 -0.00000 -0.00003 -0.00000 -0.00003 -3.11686 D93 -3.14144 0.00000 -0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D102 0.00257 -0.00000 -0.00000 0.00000 -0.00000 0.00257 D103 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 -3.13939 -0.00000 -0.00000 -0.00000 -0.00000 -3.13939 D105 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00126 0.00000 0.00000 0.00000 0.00000 -0.00126 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.287187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715024 2.562897 2 9 0 -3.569146 -1.141915 1.732302 3 9 0 -7.010464 -1.112029 -1.437642 4 8 0 -0.873480 0.289556 -1.258810 5 7 0 -2.130178 2.040751 0.730069 6 7 0 1.550137 -1.017921 0.230136 7 7 0 -1.822790 2.742877 -0.382995 8 7 0 -3.484097 3.761728 0.750079 9 7 0 8.660265 0.931189 -1.670438 10 6 0 -1.561194 -0.210085 -0.138940 11 6 0 -0.886807 -1.562544 0.256351 12 6 0 -1.437753 0.801621 1.025199 13 6 0 -3.038174 -0.457740 -0.476162 14 6 0 -0.805400 -2.514172 -0.940405 15 6 0 0.478310 -1.383648 0.866425 16 6 0 -3.968969 -0.907087 0.462157 17 6 0 -3.519360 -0.243062 -1.770075 18 6 0 2.652044 -0.968845 1.055473 19 6 0 -5.304212 -1.134369 0.171245 20 6 0 -4.851052 -0.457100 -2.113414 21 6 0 -3.121562 2.659947 1.389475 22 6 0 2.404127 -1.316481 2.361222 23 6 0 -5.722500 -0.899727 -1.130331 24 6 0 3.948671 -0.565584 0.491670 25 6 0 -2.665021 3.762553 -0.327504 26 6 0 5.114067 -0.524502 1.273170 27 6 0 4.033058 -0.210054 -0.863129 28 6 0 6.325891 -0.140834 0.723271 29 6 0 5.239939 0.175251 -1.424909 30 6 0 6.396351 0.212322 -0.632998 31 6 0 7.644101 0.608513 -1.204835 32 1 0 -1.527234 -2.012063 1.021174 33 1 0 -0.379701 1.026516 1.181851 34 1 0 -1.858878 0.401603 1.947342 35 1 0 -0.152148 -2.101138 -1.710389 36 1 0 -1.796906 -2.678377 -1.369995 37 1 0 -0.404142 -3.480185 -0.623057 38 1 0 -1.071878 1.244867 -1.315694 39 1 0 -2.815575 0.094713 -2.522312 40 1 0 -5.989140 -1.481743 0.935475 41 1 0 -5.210964 -0.286959 -3.121832 42 1 0 -3.534998 2.283513 2.314809 43 1 0 3.087241 -1.361419 3.197296 44 1 0 -2.679261 4.528707 -1.090671 45 1 0 5.081641 -0.795518 2.323145 46 1 0 3.134237 -0.240272 -1.468400 47 1 0 7.219890 -0.113300 1.336985 48 1 0 5.293203 0.448285 -2.473505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611296 4.273462 6.297539 0.000000 5 N 5.076283 3.633794 6.201305 2.932851 0.000000 6 N 2.562360 5.336566 8.722054 3.130555 4.811457 7 N 5.931076 4.755613 6.548629 2.772549 1.351436 8 N 7.156859 5.001771 6.401164 4.786120 2.189808 9 N 9.352730 12.862150 15.805084 9.564173 11.109780 10 C 3.861723 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672935 2.969877 6.386138 2.407761 1.449826 13 C 5.017727 2.372201 4.139037 2.420101 2.919230 14 C 3.916046 4.082247 6.380914 2.822571 5.029198 15 C 1.749974 4.146092 7.839914 3.023834 4.306891 16 C 5.229516 1.352136 3.591926 3.738413 3.484634 17 C 6.259456 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260292 9.979989 4.400999 5.659787 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405257 4.111178 2.355560 4.136293 4.661310 21 C 5.959631 3.843438 6.110969 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140690 5.872954 23 C 7.497743 3.590300 1.341031 4.994387 5.001227 24 C 3.979155 7.641264 11.141073 5.200826 6.618325 25 C 7.073207 5.395744 6.623959 4.017295 2.090244 26 C 4.702501 8.717236 12.437763 6.551666 7.704191 27 C 4.977128 8.086912 11.095180 4.947756 6.752028 28 C 6.077593 9.996603 13.545152 7.479627 8.732952 29 C 6.294651 9.450020 12.317858 6.116742 7.902065 30 C 6.767109 10.331492 13.496075 7.297125 8.826256 31 C 8.191692 11.722955 14.757057 8.523721 10.066364 32 H 2.767193 2.330722 6.076319 3.305023 4.107747 33 H 3.271505 3.895851 7.443262 2.596874 2.072908 34 H 3.416522 2.313808 6.347286 3.356036 2.059651 35 H 4.384800 4.944502 6.934640 2.537648 5.198430 36 H 4.784308 3.889190 5.444190 3.110258 5.176051 37 H 3.821177 4.586117 7.065069 3.851676 5.940613 38 H 5.208531 4.606881 6.390355 0.977352 2.436920 39 H 6.469766 4.494314 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360945 5.195106 2.599123 4.755732 5.454046 42 H 5.867123 3.474771 6.139174 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186268 6.699509 44 H 8.006387 6.396642 7.120226 4.610805 3.131536 45 H 4.433269 8.677857 12.667387 7.033580 7.911551 46 H 4.909594 7.482834 10.182135 4.048016 6.144135 47 H 6.775664 10.845166 14.532687 8.509000 9.614159 48 H 7.118506 9.937745 12.445394 6.287181 8.240474 6 7 8 9 10 6 N 0.000000 7 N 5.088828 0.000000 8 N 6.961243 2.254297 0.000000 9 N 7.613484 10.716070 12.702613 0.000000 10 C 3.235614 2.974555 4.501468 10.398375 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587526 2.428937 3.609078 10.452426 1.547258 13 C 4.676030 3.424878 4.416608 11.840983 1.535096 14 C 3.026134 5.383526 7.029941 10.099618 2.553896 15 C 1.299012 4.887159 6.495314 8.873473 2.558825 16 C 5.525092 4.317708 4.702748 12.939272 2.577694 17 C 5.504639 3.703805 4.731888 12.236505 2.548745 18 C 1.377602 5.989174 7.753954 6.865817 4.444515 19 C 6.855591 5.240278 5.255439 14.236043 3.867906 20 C 6.839734 4.733347 5.278890 13.589674 3.844831 21 C 6.057685 2.198940 1.324455 12.294841 3.606645 22 C 2.315159 6.471162 7.940728 7.774674 4.816502 23 C 7.399735 5.388396 5.502323 14.508890 4.333005 24 C 2.454787 6.709748 8.604560 5.395753 5.557217 25 C 6.397769 1.323696 1.353540 11.750838 4.127450 26 C 3.746062 7.844657 9.621529 4.833155 6.830229 27 C 2.830685 6.575811 8.653618 4.833759 5.640931 28 C 4.880604 8.714391 10.557773 3.511179 7.934375 29 C 4.216334 7.586859 9.679989 3.511461 6.932359 30 C 5.073883 8.603516 10.589354 2.591980 7.984049 31 C 6.468449 9.739248 11.730355 1.163398 9.302886 32 H 3.329305 4.966739 6.102415 10.940413 2.143396 33 H 2.968123 2.734436 4.159938 9.479747 2.160925 34 H 4.072497 3.303534 3.919849 11.136479 2.194391 35 H 2.799423 5.293156 7.178369 9.319615 2.833892 36 H 4.064509 5.510430 6.986865 11.066691 2.768307 37 H 3.257282 6.387229 7.988550 10.135122 3.502384 38 H 3.792725 1.917768 4.052260 9.743656 1.934182 39 H 5.279523 3.546135 4.960088 11.537776 2.710504 40 H 7.586391 6.078178 5.814087 15.073755 4.730559 41 H 7.581720 5.306681 5.862222 14.000050 4.714273 42 H 6.411234 3.228129 2.153158 12.900985 4.016817 43 H 3.359274 7.332949 8.684353 7.746579 5.836437 44 H 7.099115 2.103221 2.150437 11.910630 4.961050 45 H 4.111164 8.216727 9.829287 5.633541 7.108576 46 H 2.449314 5.886374 8.046117 5.652444 4.880107 47 H 5.847184 9.637746 11.398931 3.494314 8.904783 48 H 4.844583 7.763552 9.920251 3.495027 7.270928 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456669 5.914872 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534025 3.634216 6.128984 5.439055 22 C 3.914240 4.585996 6.197323 4.757758 2.438790 23 C 5.074066 5.089199 2.798017 5.178839 6.532324 24 C 4.942788 5.582783 7.054384 5.333763 3.585119 25 C 5.644430 3.478952 4.239365 6.575037 6.147307 26 C 6.174297 6.689278 8.338084 6.625617 4.732211 27 C 5.223747 5.875291 7.086142 5.359628 4.123702 28 C 7.366294 7.826464 9.445887 7.697783 5.979906 29 C 6.586621 7.140513 8.356312 6.634295 5.509400 30 C 7.548873 8.029325 9.459589 7.706717 6.310198 31 C 8.923281 9.353631 10.760058 9.011945 7.720581 32 H 1.094152 2.815110 2.634554 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149899 2.577706 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167458 4.190732 3.543052 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787113 3.751509 39 H 3.766645 3.870781 2.131077 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608564 6.468562 41 H 5.633611 5.711391 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408190 5.626058 43 H 4.947996 5.465558 7.199419 5.796729 3.498567 44 H 6.490817 4.461997 5.036973 7.289450 6.982580 45 H 6.362573 6.836520 8.595441 6.947070 4.864009 46 H 4.570773 5.310995 6.255436 4.579317 3.716540 47 H 8.305818 8.711433 10.422764 8.680782 6.876344 48 H 7.048976 7.594178 8.615225 6.951224 6.139569 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826178 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309113 6.827460 4.543663 4.997734 22 C 6.662612 7.301201 1.373788 8.015463 8.567293 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925056 7.809674 1.470285 9.275885 9.177873 25 C 4.912167 4.342333 7.250512 5.585152 5.076778 26 C 9.127193 9.158418 2.511253 10.494128 10.525070 27 C 8.140926 7.606751 2.482740 9.439751 8.975057 28 C 10.326638 10.156583 3.780623 11.685510 11.535634 29 C 9.462370 8.776072 3.762772 10.744390 10.134199 30 C 10.482952 9.991078 4.273866 11.805234 11.364146 31 C 11.829593 11.210153 5.702428 13.137352 12.573380 32 H 2.737798 3.858627 4.307650 3.969671 4.826108 33 H 4.140003 4.492566 3.631654 5.471888 5.749162 34 H 2.893255 4.122133 4.798122 4.169419 5.116660 35 H 4.551245 3.846313 4.098240 5.569466 4.994495 36 H 3.348448 3.009596 5.347762 4.130445 3.848967 37 H 4.528411 4.636723 4.297042 5.490397 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803134 7.102340 4.405326 5.371416 43 H 7.581392 8.341024 2.220567 8.923286 9.593640 44 H 5.798489 4.892559 7.953101 6.368141 5.533620 45 H 9.240631 9.541324 2.745902 10.611853 10.883747 46 H 7.391023 6.660433 2.670817 8.642642 8.014231 47 H 11.251043 11.180436 4.655795 12.619614 12.559104 48 H 9.810350 8.867583 4.630083 11.036516 10.190941 21 22 23 24 25 21 C 0.000000 22 C 6.876737 0.000000 23 C 5.077950 8.854755 0.000000 24 C 7.822935 2.538639 9.811936 0.000000 25 C 2.090977 7.663034 5.632900 7.946367 0.000000 26 C 8.830619 3.025700 11.106250 1.403773 9.025254 27 C 8.031172 3.778100 9.783556 1.403212 7.805944 28 C 9.876364 4.409678 12.213741 2.425948 9.857842 29 C 9.165651 4.960028 11.018957 2.426825 8.749938 30 C 10.033540 5.219238 12.179923 2.803774 9.736833 31 C 11.262252 6.624175 13.451630 4.232355 10.816454 32 H 4.950273 4.211314 4.844225 5.688429 6.038185 33 H 3.198282 3.824951 6.132055 4.663254 3.871271 34 H 2.646829 4.614794 5.108141 6.064822 4.137726 35 H 6.410500 4.871164 5.727886 4.901399 6.527616 36 H 6.153624 5.781472 4.316401 6.398543 6.582248 37 H 7.009699 4.633995 5.933045 5.355792 7.593167 38 H 3.677172 5.671227 5.124639 5.634733 3.139008 39 H 4.687871 7.285990 3.372942 7.434723 4.277021 40 H 5.057935 8.515104 2.162728 9.989815 6.336207 41 H 5.779424 9.439989 2.145514 9.850581 5.539733 42 H 1.081145 6.945165 5.175632 8.212582 3.150593 43 H 7.615041 1.080595 9.826141 2.948869 8.471589 44 H 3.136721 8.480721 6.223405 8.507943 1.081489 45 H 8.950113 2.727990 11.343139 2.165824 9.370844 46 H 7.464164 4.044414 8.887686 2.147325 7.138322 47 H 10.706974 5.068361 13.198923 3.408811 10.747289 48 H 9.519576 5.902181 11.178862 3.409979 8.883863 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078479 7.520791 8.394485 33 H 5.709245 5.018315 6.821873 6.253014 7.061973 34 H 7.066410 6.556507 8.293554 7.862348 8.651173 35 H 6.254633 4.670118 7.192390 5.859867 7.028208 36 H 7.706300 6.351222 8.763602 7.593642 8.719448 37 H 6.540824 5.517258 7.632641 6.772063 7.738308 38 H 6.935330 5.327474 7.797726 6.402736 7.570116 39 H 8.812964 7.053335 9.703385 8.130318 9.404409 40 H 11.149509 10.261414 12.389635 11.593500 12.598823 41 H 11.224025 9.516280 12.161627 10.597856 11.881638 42 H 9.152939 8.578615 10.278501 9.768816 10.564615 43 H 2.917313 4.325189 4.254348 5.325433 5.300757 44 H 9.584291 8.219663 10.304745 9.043120 10.060187 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381669 3.252017 0.000000 34 H 10.014272 2.606446 1.778893 0.000000 35 H 8.269177 3.059450 4.266034 4.749277 0.000000 36 H 9.998177 2.496876 4.716633 4.527123 1.776036 37 H 9.046001 2.473907 4.854755 4.877652 1.774137 38 H 8.739881 4.034339 2.600868 3.460905 3.492483 39 H 10.554835 4.319100 4.530184 4.581186 3.546100 40 H 13.957627 4.494128 6.149624 4.650799 6.438534 41 H 13.028024 5.806061 6.602121 6.116136 5.556531 42 H 11.839162 4.914934 3.580438 2.546761 6.846244 43 H 6.635085 5.143173 4.667327 5.397660 5.926736 44 H 11.043222 6.969127 4.766306 5.189946 7.122163 45 H 4.580846 6.844877 5.869294 7.053023 6.735472 46 H 4.596604 5.573736 4.579993 6.083625 3.784403 47 H 2.676157 8.956407 7.686158 9.113819 8.221005 48 H 2.676175 8.048879 6.773316 8.408230 6.060837 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711907 2.412314 0.000000 40 H 4.931729 6.133106 6.056536 4.951063 0.000000 41 H 4.521460 6.288569 4.768716 2.498597 4.300559 42 H 6.420210 7.187039 4.508469 5.357813 4.701332 43 H 6.815382 5.592319 6.667689 8.347304 9.354732 44 H 7.266267 8.338896 3.663049 4.661383 7.154444 45 H 8.031118 6.780955 7.434387 9.307899 11.178493 46 H 5.501838 4.871527 4.463223 6.051711 9.516085 47 H 9.757560 8.561749 8.811058 10.753976 13.285794 48 H 7.827094 7.163573 6.518383 8.116629 11.943090 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485516 7.610411 0.000000 44 H 5.807390 4.167790 9.291544 0.000000 45 H 11.655218 9.150244 2.249891 10.011649 0.000000 46 H 8.507549 8.072227 4.798739 7.528785 4.298429 47 H 13.207472 11.062028 4.700781 11.199774 2.451540 48 H 10.549807 10.209463 6.348171 9.062133 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741167 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3357088852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003147 -0.000002087 2 9 0.000000312 -0.000002327 -0.000000755 3 9 -0.000000178 0.000001406 -0.000000206 4 8 -0.000000221 0.000001515 0.000000610 5 7 0.000000085 -0.000000911 0.000002735 6 7 0.000000148 -0.000000209 -0.000001362 7 7 -0.000000341 0.000000311 0.000003961 8 7 -0.000000235 -0.000000934 0.000005293 9 7 -0.000000286 0.000002457 -0.000000038 10 6 -0.000000039 0.000000106 0.000000118 11 6 0.000000100 -0.000000380 -0.000001696 12 6 0.000000066 -0.000001280 0.000001342 13 6 -0.000000061 0.000000395 -0.000000016 14 6 -0.000000020 0.000001091 -0.000002860 15 6 0.000000176 -0.000001084 -0.000001652 16 6 0.000000151 -0.000000772 -0.000000433 17 6 -0.000000241 0.000001976 0.000000376 18 6 0.000000205 -0.000001193 -0.000001476 19 6 0.000000063 -0.000000493 -0.000000481 20 6 -0.000000280 0.000002344 0.000000277 21 6 0.000000210 -0.000002101 0.000003915 22 6 0.000000432 -0.000002812 -0.000001901 23 6 -0.000000120 0.000001092 -0.000000141 24 6 0.000000093 -0.000000444 -0.000001157 25 6 -0.000000011 0.000000108 0.000005006 26 6 0.000000183 -0.000001361 -0.000001313 27 6 -0.000000148 0.000001221 -0.000000686 28 6 0.000000111 -0.000000634 -0.000000967 29 6 -0.000000255 0.000002005 -0.000000482 30 6 -0.000000104 0.000001065 -0.000000565 31 6 -0.000000182 0.000001832 -0.000000295 32 1 0.000000245 -0.000001356 -0.000002125 33 1 0.000000108 -0.000001515 0.000001435 34 1 0.000000285 -0.000002514 0.000000880 35 1 -0.000000156 0.000002072 -0.000002445 36 1 -0.000000075 0.000001575 -0.000002909 37 1 0.000000076 0.000000716 -0.000004103 38 1 -0.000000242 0.000001516 0.000001797 39 1 -0.000000392 0.000002933 0.000000656 40 1 0.000000205 -0.000001461 -0.000000808 41 1 -0.000000456 0.000003559 0.000000541 42 1 0.000000200 -0.000003036 0.000003498 43 1 0.000000537 -0.000003811 -0.000002032 44 1 -0.000000412 0.000001226 0.000006080 45 1 0.000000385 -0.000002668 -0.000001642 46 1 -0.000000207 0.000001961 -0.000000650 47 1 0.000000217 -0.000001347 -0.000001114 48 1 -0.000000392 0.000003306 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 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 0.000000044 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= 8.19D-12 DEPred=-1.29D-11 R=-6.36D-01 Trust test=-6.36D-01 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-4.39910869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33386 0.66614 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 -0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 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0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.517513D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715027 2.562900 2 9 0 -3.569146 -1.141910 1.732305 3 9 0 -7.010465 -1.112030 -1.437638 4 8 0 -0.873479 0.289549 -1.258813 5 7 0 -2.130174 2.040752 0.730062 6 7 0 1.550136 -1.017923 0.230139 7 7 0 -1.822785 2.742875 -0.383004 8 7 0 -3.484090 3.761732 0.750067 9 7 0 8.660259 0.931202 -1.670437 10 6 0 -1.561193 -0.210087 -0.138941 11 6 0 -0.886808 -1.562546 0.256355 12 6 0 -1.437751 0.801623 1.025195 13 6 0 -3.038174 -0.457742 -0.476161 14 6 0 -0.805402 -2.514177 -0.940398 15 6 0 0.478309 -1.383649 0.866429 16 6 0 -3.968969 -0.907085 0.462159 17 6 0 -3.519360 -0.243067 -1.770075 18 6 0 2.652043 -0.968846 1.055476 19 6 0 -5.304212 -1.134367 0.171248 20 6 0 -4.851052 -0.457106 -2.113413 21 6 0 -3.121558 2.659952 1.389465 22 6 0 2.404127 -1.316483 2.361224 23 6 0 -5.722500 -0.899728 -1.130328 24 6 0 3.948670 -0.565584 0.491672 25 6 0 -2.665014 3.762552 -0.327516 26 6 0 5.114072 -0.524529 1.273165 27 6 0 4.033050 -0.210025 -0.863120 28 6 0 6.325894 -0.140857 0.723265 29 6 0 5.239929 0.175284 -1.424900 30 6 0 6.396347 0.212329 -0.632997 31 6 0 7.644096 0.608523 -1.204834 32 1 0 -1.527236 -2.012062 1.021179 33 1 0 -0.379698 1.026516 1.181846 34 1 0 -1.858877 0.401608 1.947340 35 1 0 -0.152149 -2.101146 -1.710383 36 1 0 -1.796908 -2.678382 -1.369989 37 1 0 -0.404145 -3.480190 -0.623047 38 1 0 -1.071876 1.244860 -1.315699 39 1 0 -2.815574 0.094704 -2.522313 40 1 0 -5.989141 -1.481738 0.935479 41 1 0 -5.210964 -0.286968 -3.121832 42 1 0 -3.534995 2.283521 2.314800 43 1 0 3.087241 -1.361419 3.197299 44 1 0 -2.679253 4.528704 -1.090686 45 1 0 5.081651 -0.795571 2.323133 46 1 0 3.134224 -0.240223 -1.468385 47 1 0 7.219898 -0.113344 1.336973 48 1 0 5.293188 0.448341 -2.473490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611298 4.273462 6.297539 0.000000 5 N 5.076287 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336565 8.722054 3.130554 4.811454 7 N 5.931080 4.755613 6.548631 2.772549 1.351436 8 N 7.156864 5.001772 6.401166 4.786120 2.189808 9 N 9.352730 12.862146 15.805081 9.564168 11.109768 10 C 3.861725 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672939 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916044 4.082247 6.380915 2.822570 5.029198 15 C 1.749974 4.146092 7.839914 3.023835 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259457 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260291 9.979989 4.400999 5.659786 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959636 3.843439 6.110971 4.205478 1.342037 22 C 1.712012 6.008828 10.154196 5.140691 5.872955 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641262 11.141072 5.200824 6.618320 25 C 7.073212 5.395745 6.623961 4.017295 2.090244 26 C 4.702502 8.717239 12.437765 6.551671 7.704202 27 C 4.977128 8.086904 11.095175 4.947744 6.752004 28 C 6.077594 9.996604 13.545153 7.479630 8.732958 29 C 6.294650 9.450013 12.317852 6.116731 7.902041 30 C 6.767109 10.331489 13.496073 7.297121 8.826246 31 C 8.191692 11.722952 14.757054 8.523716 10.066352 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271509 3.895851 7.443262 2.596874 2.072908 34 H 3.416526 2.313808 6.347286 3.356036 2.059651 35 H 4.384798 4.944503 6.934641 2.537648 5.198430 36 H 4.784307 3.889190 5.444191 3.110257 5.176051 37 H 3.821174 4.586117 7.065069 3.851676 5.940613 38 H 5.208534 4.606881 6.390356 0.977352 2.436919 39 H 6.469768 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841436 5.228934 41 H 8.360946 5.195106 2.599123 4.755732 5.454047 42 H 5.867129 3.474772 6.139174 4.881629 2.131631 43 H 2.446142 6.819229 11.113438 6.186269 6.699511 44 H 8.006392 6.396643 7.120228 4.610805 3.131536 45 H 4.433269 8.677864 12.667392 7.033591 7.911576 46 H 4.909593 7.482822 10.182127 4.047995 6.144095 47 H 6.775665 10.845170 14.532690 8.509006 9.614173 48 H 7.118506 9.937735 12.445385 6.287164 8.240438 6 7 8 9 10 6 N 0.000000 7 N 5.088824 0.000000 8 N 6.961239 2.254297 0.000000 9 N 7.613483 10.716055 12.702596 0.000000 10 C 3.235612 2.974555 4.501468 10.398370 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587523 2.428937 3.609078 10.452417 1.547258 13 C 4.676029 3.424879 4.416609 11.840979 1.535096 14 C 3.026135 5.383526 7.029941 10.099620 2.553896 15 C 1.299012 4.887158 6.495314 8.873473 2.558826 16 C 5.525091 4.317709 4.702749 12.939268 2.577695 17 C 5.504638 3.703806 4.731889 12.236500 2.548745 18 C 1.377602 5.989172 7.753952 6.865817 4.444514 19 C 6.855590 5.240280 5.255441 14.236040 3.867906 20 C 6.839733 4.733349 5.278891 13.589670 3.844831 21 C 6.057682 2.198940 1.324455 12.294827 3.606645 22 C 2.315159 6.471164 7.940730 7.774675 4.816503 23 C 7.399735 5.388398 5.502325 14.508886 4.333005 24 C 2.454787 6.709743 8.604555 5.395753 5.557216 25 C 6.397766 1.323696 1.353540 11.750821 4.127450 26 C 3.746062 7.844667 9.621541 4.833155 6.830233 27 C 2.830685 6.575783 8.653590 4.833759 5.640921 28 C 4.880603 8.714397 10.557780 3.511179 7.934377 29 C 4.216334 7.586830 9.679958 3.511461 6.932349 30 C 5.073883 8.603504 10.589342 2.591980 7.984045 31 C 6.468448 9.739235 11.730340 1.163398 9.302881 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968120 2.734436 4.159938 9.479738 2.160925 34 H 4.072494 3.303534 3.919849 11.136472 2.194391 35 H 2.799423 5.293156 7.178370 9.319617 2.833892 36 H 4.064509 5.510430 6.986866 11.066693 2.768307 37 H 3.257284 6.387229 7.988550 10.135128 3.502384 38 H 3.792723 1.917767 4.052260 9.743647 1.934183 39 H 5.279522 3.546136 4.960089 11.537771 2.710504 40 H 7.586390 6.078180 5.814089 15.073751 4.730559 41 H 7.581719 5.306682 5.862223 14.000046 4.714273 42 H 6.411231 3.228129 2.153158 12.900972 4.016817 43 H 3.359274 7.332950 8.684355 7.746579 5.836438 44 H 7.099111 2.103221 2.150437 11.910611 4.961050 45 H 4.111164 8.216752 9.829317 5.633541 7.108585 46 H 2.449314 5.886328 8.046070 5.652444 4.880089 47 H 5.847183 9.637761 11.398949 3.494314 8.904788 48 H 4.844582 7.763510 9.920206 3.495027 7.270914 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456668 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634216 6.128985 5.439055 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942788 5.582780 7.054383 5.333764 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174297 6.689286 8.338088 6.625612 4.732210 27 C 5.223747 5.875272 7.086134 5.359636 4.123701 28 C 7.366293 7.826469 9.445888 7.697780 5.979906 29 C 6.586621 7.140495 8.356303 6.634302 5.509399 30 C 7.548872 8.029318 9.459586 7.706719 6.310197 31 C 8.923280 9.353623 10.760054 9.011947 7.720581 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608564 6.468562 41 H 5.633611 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408190 5.626058 43 H 4.947996 5.465559 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036974 7.289450 6.982580 45 H 6.362572 6.836540 8.595448 6.947060 4.864009 46 H 4.570772 5.310964 6.255423 4.579333 3.716539 47 H 8.305818 8.711444 10.422769 8.680776 6.876344 48 H 7.048976 7.594152 8.615213 6.951236 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309114 6.827459 4.543664 4.997735 22 C 6.662612 7.301202 1.373788 8.015464 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386288 24 C 7.925055 7.809672 1.470285 9.275884 9.177872 25 C 4.912168 4.342334 7.250510 5.585154 5.076780 26 C 9.127196 9.158421 2.511253 10.494130 10.525072 27 C 8.140918 7.606743 2.482740 9.439745 8.975051 28 C 10.326640 10.156585 3.780624 11.685511 11.535635 29 C 9.462363 8.776064 3.762772 10.744384 10.134192 30 C 10.482949 9.991074 4.273865 11.805231 11.364143 31 C 11.829590 11.210149 5.702428 13.137349 12.573376 32 H 2.737798 3.858627 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631652 5.471888 5.749162 34 H 2.893255 4.122133 4.798121 4.169419 5.116660 35 H 4.551245 3.846314 4.098239 5.569467 4.994496 36 H 3.348448 3.009596 5.347762 4.130445 3.848967 37 H 4.528411 4.636723 4.297042 5.490396 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803134 7.102339 4.405327 5.371417 43 H 7.581392 8.341024 2.220567 8.923286 9.593641 44 H 5.798491 4.892561 7.953099 6.368144 5.533622 45 H 9.240637 9.541331 2.745902 10.611859 10.883753 46 H 7.391011 6.660420 2.670817 8.642632 8.014220 47 H 11.251048 11.180440 4.655795 12.619618 12.559107 48 H 9.810339 8.867572 4.630082 11.036507 10.190931 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822930 2.538639 9.811935 0.000000 25 C 2.090977 7.663036 5.632902 7.946361 0.000000 26 C 8.830631 3.025701 11.106253 1.403773 9.025266 27 C 8.031147 3.778099 9.783550 1.403212 7.805914 28 C 9.876371 4.409679 12.213743 2.425948 9.857849 29 C 9.165625 4.960028 11.018951 2.426825 8.749907 30 C 10.033530 5.219238 12.179921 2.803774 9.736820 31 C 11.262240 6.624175 13.451627 4.232355 10.816438 32 H 4.950274 4.211314 4.844225 5.688429 6.038185 33 H 3.198282 3.824953 6.132055 4.663250 3.871271 34 H 2.646829 4.614796 5.108141 6.064819 4.137726 35 H 6.410500 4.871162 5.727887 4.901399 6.527616 36 H 6.153625 5.781471 4.316402 6.398544 6.582248 37 H 7.009699 4.633993 5.933045 5.355794 7.593167 38 H 3.677172 5.671229 5.124640 5.634730 3.139007 39 H 4.687871 7.285991 3.372942 7.434722 4.277021 40 H 5.057937 8.515104 2.162728 9.989814 6.336209 41 H 5.779425 9.439990 2.145514 9.850580 5.539735 42 H 1.081145 6.945167 5.175632 8.212578 3.150593 43 H 7.615043 1.080595 9.826142 2.948869 8.471590 44 H 3.136721 8.480722 6.223408 8.507937 1.081489 45 H 8.950140 2.727991 11.343145 2.165823 9.370873 46 H 7.464123 4.044414 8.887676 2.147325 7.138274 47 H 10.706991 5.068362 13.198926 3.408811 10.747306 48 H 9.519537 5.902181 11.178853 3.409979 8.883815 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709255 5.018293 6.821879 6.252994 7.061965 34 H 7.066418 6.556491 8.293558 7.862332 8.651167 35 H 6.254627 4.670126 7.192386 5.859875 7.028209 36 H 7.706295 6.351229 8.763599 7.593649 8.719449 37 H 6.540816 5.517274 7.632636 6.772077 7.738313 38 H 6.935337 5.327455 7.797730 6.402718 7.570109 39 H 8.812967 7.053328 9.703387 8.130310 9.404405 40 H 11.149511 10.261409 12.389636 11.593494 12.598820 41 H 11.224027 9.516274 12.161629 10.597849 11.881635 42 H 9.152950 8.578592 10.278508 9.768792 10.564605 43 H 2.917313 4.325189 4.254349 5.325433 5.300757 44 H 9.584303 8.219632 10.304751 9.043086 10.060173 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381661 3.252017 0.000000 34 H 10.014265 2.606446 1.778893 0.000000 35 H 8.269178 3.059450 4.266034 4.749277 0.000000 36 H 9.998178 2.496876 4.716632 4.527123 1.776036 37 H 9.046006 2.473907 4.854754 4.877652 1.774137 38 H 8.739873 4.034339 2.600868 3.460905 3.492483 39 H 10.554831 4.319099 4.530184 4.581185 3.546100 40 H 13.957624 4.494127 6.149624 4.650799 6.438535 41 H 13.028021 5.806061 6.602122 6.116136 5.556532 42 H 11.839151 4.914935 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667328 5.397662 5.926735 44 H 11.043205 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844876 5.869317 7.053041 6.735461 46 H 4.596604 5.573737 4.579957 6.083599 3.784421 47 H 2.676157 8.956406 7.686171 9.113830 8.220998 48 H 2.676175 8.048880 6.773286 8.408207 6.060850 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711907 2.412315 0.000000 40 H 4.931729 6.133106 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420210 7.187039 4.508469 5.357813 4.701333 43 H 6.815381 5.592317 6.667690 8.347304 9.354732 44 H 7.266267 8.338896 3.663048 4.661383 7.154447 45 H 8.031109 6.780938 7.434403 9.307906 11.178499 46 H 5.501851 4.871554 4.463189 6.051697 9.516076 47 H 9.757554 8.561739 8.811067 10.753980 13.285797 48 H 7.827105 7.163595 6.518355 8.116616 11.943082 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610414 0.000000 44 H 5.807392 4.167790 9.291546 0.000000 45 H 11.655224 9.150271 2.249893 10.011678 0.000000 46 H 8.507539 8.072190 4.798738 7.528734 4.298429 47 H 13.207476 11.062045 4.700783 11.199792 2.451540 48 H 10.549797 10.209428 6.348171 9.062081 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3358454491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003086 -0.000002098 2 9 0.000000318 -0.000002335 -0.000000737 3 9 -0.000000150 0.000001409 -0.000000203 4 8 -0.000000200 0.000001490 0.000000613 5 7 0.000000085 -0.000001045 0.000002925 6 7 0.000000066 -0.000000209 -0.000001331 7 7 -0.000000259 0.000000366 0.000003724 8 7 -0.000000051 -0.000001138 0.000005151 9 7 -0.000000293 0.000002458 -0.000000032 10 6 0.000000001 0.000000040 0.000000083 11 6 0.000000128 -0.000000381 -0.000001672 12 6 0.000000118 -0.000001373 0.000001300 13 6 -0.000000013 0.000000430 0.000000023 14 6 -0.000000030 0.000001094 -0.000002838 15 6 0.000000200 -0.000001114 -0.000001687 16 6 0.000000101 -0.000000788 -0.000000387 17 6 -0.000000285 0.000001986 0.000000304 18 6 0.000000244 -0.000001153 -0.000001470 19 6 0.000000031 -0.000000487 -0.000000542 20 6 -0.000000316 0.000002332 0.000000298 21 6 0.000000046 -0.000001837 0.000003876 22 6 0.000000420 -0.000002861 -0.000001905 23 6 -0.000000091 0.000001092 -0.000000118 24 6 0.000000082 -0.000000446 -0.000001164 25 6 -0.000000221 0.000000292 0.000005228 26 6 0.000000201 -0.000001341 -0.000001328 27 6 -0.000000115 0.000001225 -0.000000717 28 6 0.000000109 -0.000000593 -0.000001070 29 6 -0.000000177 0.000001979 -0.000000425 30 6 -0.000000082 0.000001062 -0.000000566 31 6 -0.000000266 0.000001802 -0.000000264 32 1 0.000000245 -0.000001359 -0.000002129 33 1 0.000000133 -0.000001496 0.000001433 34 1 0.000000258 -0.000002521 0.000000911 35 1 -0.000000151 0.000002076 -0.000002455 36 1 -0.000000087 0.000001569 -0.000002919 37 1 0.000000076 0.000000722 -0.000004111 38 1 -0.000000269 0.000001549 0.000001812 39 1 -0.000000379 0.000002946 0.000000648 40 1 0.000000221 -0.000001463 -0.000000808 41 1 -0.000000445 0.000003565 0.000000553 42 1 0.000000224 -0.000003060 0.000003491 43 1 0.000000551 -0.000003817 -0.000002012 44 1 -0.000000383 0.000001173 0.000006102 45 1 0.000000379 -0.000002627 -0.000001603 46 1 -0.000000215 0.000001920 -0.000000659 47 1 0.000000191 -0.000001307 -0.000001100 48 1 -0.000000393 0.000003259 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 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= 5.59D-11 DEPred=-1.52D-11 R=-3.69D+00 Trust test=-3.69D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.57231750D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72874 0.27126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 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D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.487860D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715033 2.562897 2 9 0 -3.569145 -1.141908 1.732306 3 9 0 -7.010467 -1.112026 -1.437635 4 8 0 -0.873479 0.289548 -1.258814 5 7 0 -2.130172 2.040751 0.730061 6 7 0 1.550135 -1.017923 0.230139 7 7 0 -1.822784 2.742873 -0.383006 8 7 0 -3.484087 3.761732 0.750068 9 7 0 8.660257 0.931209 -1.670433 10 6 0 -1.561193 -0.210088 -0.138942 11 6 0 -0.886808 -1.562548 0.256353 12 6 0 -1.437749 0.801622 1.025194 13 6 0 -3.038174 -0.457742 -0.476161 14 6 0 -0.805403 -2.514178 -0.940400 15 6 0 0.478309 -1.383652 0.866427 16 6 0 -3.968969 -0.907084 0.462160 17 6 0 -3.519361 -0.243067 -1.770075 18 6 0 2.652042 -0.968849 1.055475 19 6 0 -5.304213 -1.134364 0.171250 20 6 0 -4.851053 -0.457104 -2.113412 21 6 0 -3.121554 2.659952 1.389466 22 6 0 2.404127 -1.316490 2.361222 23 6 0 -5.722501 -0.899726 -1.130326 24 6 0 3.948669 -0.565585 0.491672 25 6 0 -2.665013 3.762551 -0.327517 26 6 0 5.114069 -0.524522 1.273167 27 6 0 4.033051 -0.210031 -0.863121 28 6 0 6.325892 -0.140849 0.723268 29 6 0 5.239930 0.175280 -1.424900 30 6 0 6.396346 0.212332 -0.632995 31 6 0 7.644095 0.608528 -1.204831 32 1 0 -1.527236 -2.012063 1.021177 33 1 0 -0.379696 1.026515 1.181844 34 1 0 -1.858874 0.401607 1.947339 35 1 0 -0.152150 -2.101147 -1.710385 36 1 0 -1.796909 -2.678383 -1.369991 37 1 0 -0.404146 -3.480191 -0.623050 38 1 0 -1.071876 1.244859 -1.315700 39 1 0 -2.815575 0.094703 -2.522314 40 1 0 -5.989141 -1.481734 0.935482 41 1 0 -5.210966 -0.286966 -3.121830 42 1 0 -3.534989 2.283522 2.314802 43 1 0 3.087242 -1.361428 3.197296 44 1 0 -2.679253 4.528703 -1.090687 45 1 0 5.081647 -0.795559 2.323137 46 1 0 3.134226 -0.240234 -1.468388 47 1 0 7.219894 -0.113330 1.336978 48 1 0 5.293190 0.448332 -2.473491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611300 4.273463 6.297539 0.000000 5 N 5.076289 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336564 8.722054 3.130554 4.811452 7 N 5.931083 4.755612 6.548629 2.772549 1.351436 8 N 7.156866 5.001771 6.401165 4.786120 2.189809 9 N 9.352730 12.862144 15.805081 9.564167 11.109762 10 C 3.861726 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672941 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229517 1.352136 3.591926 3.738413 3.484634 17 C 6.259457 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659784 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405257 4.111178 2.355560 4.136293 4.661311 21 C 5.959637 3.843438 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140693 5.872956 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641261 11.141072 5.200824 6.618317 25 C 7.073214 5.395743 6.623959 4.017295 2.090244 26 C 4.702502 8.717236 12.437764 6.551670 7.704195 27 C 4.977128 8.086904 11.095176 4.947746 6.752004 28 C 6.077593 9.996601 13.545152 7.479628 8.732951 29 C 6.294650 9.450013 12.317854 6.116732 7.902040 30 C 6.767109 10.331487 13.496073 7.297121 8.826242 31 C 8.191692 11.722950 14.757055 8.523715 10.066348 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271512 3.895851 7.443262 2.596874 2.072908 34 H 3.416527 2.313808 6.347286 3.356036 2.059651 35 H 4.384797 4.944504 6.934642 2.537648 5.198430 36 H 4.784306 3.889192 5.444192 3.110257 5.176052 37 H 3.821172 4.586119 7.065070 3.851675 5.940613 38 H 5.208536 4.606881 6.390354 0.977352 2.436919 39 H 6.469768 4.494315 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454047 42 H 5.867129 3.474772 6.139176 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186271 6.699513 44 H 8.006394 6.396642 7.120225 4.610805 3.131536 45 H 4.433269 8.677860 12.667390 7.033588 7.911566 46 H 4.909593 7.482823 10.182129 4.047999 6.144099 47 H 6.775664 10.845167 14.532689 8.509004 9.614164 48 H 7.118506 9.937735 12.445388 6.287166 8.240439 6 7 8 9 10 6 N 0.000000 7 N 5.088823 0.000000 8 N 6.961237 2.254297 0.000000 9 N 7.613483 10.716051 12.702590 0.000000 10 C 3.235611 2.974555 4.501468 10.398369 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587521 2.428937 3.609078 10.452413 1.547258 13 C 4.676028 3.424878 4.416609 11.840978 1.535096 14 C 3.026136 5.383525 7.029941 10.099622 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525090 4.317707 4.702748 12.939267 2.577695 17 C 5.504638 3.703805 4.731889 12.236501 2.548745 18 C 1.377602 5.989172 7.753951 6.865817 4.444514 19 C 6.855590 5.240278 5.255439 14.236039 3.867906 20 C 6.839733 4.733347 5.278891 13.589671 3.844831 21 C 6.057680 2.198939 1.324455 12.294821 3.606645 22 C 2.315159 6.471166 7.940731 7.774675 4.816504 23 C 7.399735 5.388396 5.502324 14.508886 4.333005 24 C 2.454787 6.709742 8.604551 5.395753 5.557215 25 C 6.397764 1.323696 1.353540 11.750816 4.127449 26 C 3.746062 7.844662 9.621533 4.833155 6.830231 27 C 2.830685 6.575786 8.653591 4.833759 5.640922 28 C 4.880603 8.714391 10.557771 3.511179 7.934375 29 C 4.216334 7.586831 9.679958 3.511461 6.932349 30 C 5.073883 8.603501 10.589337 2.591980 7.984044 31 C 6.468448 9.739231 11.730334 1.163398 9.302880 32 H 3.329305 4.966739 6.102416 10.940414 2.143396 33 H 2.968117 2.734437 4.159938 9.479732 2.160925 34 H 4.072492 3.303534 3.919849 11.136467 2.194391 35 H 2.799425 5.293155 7.178369 9.319619 2.833892 36 H 4.064511 5.510429 6.986866 11.066696 2.768307 37 H 3.257286 6.387228 7.988550 10.135131 3.502384 38 H 3.792722 1.917767 4.052260 9.743646 1.934182 39 H 5.279523 3.546136 4.960089 11.537772 2.710504 40 H 7.586390 6.078177 5.814087 15.073750 4.730559 41 H 7.581720 5.306681 5.862223 14.000048 4.714273 42 H 6.411228 3.228129 2.153158 12.900965 4.016817 43 H 3.359273 7.332953 8.684357 7.746579 5.836439 44 H 7.099110 2.103221 2.150437 11.910607 4.961049 45 H 4.111164 8.216744 9.829306 5.633541 7.108582 46 H 2.449314 5.886335 8.046076 5.652444 4.880092 47 H 5.847183 9.637753 11.398938 3.494314 8.904785 48 H 4.844582 7.763513 9.920208 3.495027 7.270915 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582777 7.054382 5.333765 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174297 6.689280 8.338086 6.625614 4.732210 27 C 5.223747 5.875272 7.086135 5.359636 4.123701 28 C 7.366293 7.826463 9.445887 7.697782 5.979906 29 C 6.586621 7.140494 8.356304 6.634303 5.509399 30 C 7.548872 8.029315 9.459585 7.706721 6.310197 31 C 8.923280 9.353618 10.760053 9.011949 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465561 7.199420 5.796728 3.498567 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836532 8.595446 6.947064 4.864009 46 H 4.570773 5.310967 6.255425 4.579331 3.716539 47 H 8.305818 8.711437 10.422766 8.680779 6.876344 48 H 7.048976 7.594152 8.615214 6.951235 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827456 4.543664 4.997736 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809673 1.470285 9.275883 9.177873 25 C 4.912166 4.342334 7.250509 5.585152 5.076779 26 C 9.127194 9.158420 2.511253 10.494128 10.525071 27 C 8.140919 7.606745 2.482740 9.439746 8.975053 28 C 10.326638 10.156584 3.780623 11.685509 11.535635 29 C 9.462363 8.776066 3.762772 10.744385 10.134194 30 C 10.482948 9.991075 4.273865 11.805231 11.364144 31 C 11.829589 11.210149 5.702428 13.137349 12.573377 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631650 5.471888 5.749162 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551247 3.846314 4.098241 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528413 4.636723 4.297043 5.490398 5.579893 38 H 4.023032 2.900096 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803136 7.102336 4.405328 5.371418 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798489 4.892559 7.953099 6.368141 5.533621 45 H 9.240634 9.541329 2.745902 10.611856 10.883752 46 H 7.391013 6.660423 2.670817 8.642634 8.014223 47 H 11.251045 11.180438 4.655795 12.619615 12.559106 48 H 9.810340 8.867574 4.630082 11.036509 10.190934 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822927 2.538639 9.811935 0.000000 25 C 2.090977 7.663038 5.632900 7.946359 0.000000 26 C 8.830623 3.025701 11.106252 1.403773 9.025259 27 C 8.031147 3.778099 9.783551 1.403212 7.805916 28 C 9.876363 4.409678 12.213742 2.425948 9.857842 29 C 9.165624 4.960028 11.018952 2.426825 8.749908 30 C 10.033524 5.219238 12.179921 2.803774 9.736816 31 C 11.262234 6.624175 13.451627 4.232355 10.816434 32 H 4.950274 4.211313 4.844224 5.688429 6.038185 33 H 3.198282 3.824954 6.132055 4.663246 3.871271 34 H 2.646829 4.614795 5.108141 6.064816 4.137726 35 H 6.410500 4.871163 5.727888 4.901400 6.527615 36 H 6.153625 5.781471 4.316403 6.398545 6.582248 37 H 7.009699 4.633993 5.933046 5.355795 7.593166 38 H 3.677172 5.671231 5.124639 5.634730 3.139007 39 H 4.687872 7.285992 3.372942 7.434723 4.277021 40 H 5.057936 8.515103 2.162728 9.989813 6.336207 41 H 5.779426 9.439990 2.145514 9.850581 5.539734 42 H 1.081145 6.945166 5.175634 8.212573 3.150593 43 H 7.615044 1.080595 9.826141 2.948869 8.471594 44 H 3.136721 8.480725 6.223405 8.507936 1.081489 45 H 8.950129 2.727991 11.343143 2.165823 9.370863 46 H 7.464127 4.044414 8.887679 2.147325 7.138280 47 H 10.706979 5.068361 13.198925 3.408810 10.747297 48 H 9.519539 5.902181 11.178855 3.409979 8.883819 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078479 7.520791 8.394485 33 H 5.709248 5.018293 6.821872 6.252992 7.061960 34 H 7.066411 6.556490 8.293552 7.862330 8.651162 35 H 6.254630 4.670126 7.192389 5.859876 7.028211 36 H 7.706298 6.351229 8.763601 7.593649 8.719451 37 H 6.540820 5.517273 7.632640 6.772077 7.738315 38 H 6.935335 5.327458 7.797727 6.402720 7.570108 39 H 8.812967 7.053330 9.703387 8.130312 9.404406 40 H 11.149509 10.261409 12.389634 11.593495 12.598820 41 H 11.224027 9.516277 12.161629 10.597852 11.881636 42 H 9.152941 8.578591 10.278498 9.768790 10.564599 43 H 2.917313 4.325189 4.254349 5.325433 5.300757 44 H 9.584297 8.219635 10.304745 9.043088 10.060170 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381655 3.252018 0.000000 34 H 10.014260 2.606447 1.778893 0.000000 35 H 8.269181 3.059450 4.266033 4.749277 0.000000 36 H 9.998180 2.496876 4.716632 4.527124 1.776036 37 H 9.046009 2.473907 4.854754 4.877652 1.774137 38 H 8.739872 4.034339 2.600868 3.460905 3.492482 39 H 10.554832 4.319099 4.530184 4.581186 3.546100 40 H 13.957623 4.494127 6.149624 4.650798 6.438536 41 H 13.028022 5.806060 6.602121 6.116136 5.556532 42 H 11.839144 4.914935 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667331 5.397661 5.926734 44 H 11.043201 6.969127 4.766307 5.189946 7.122162 45 H 4.580846 6.844876 5.869308 7.053033 6.735465 46 H 4.596604 5.573737 4.579960 6.083601 3.784419 47 H 2.676157 8.956406 7.686162 9.113822 8.221002 48 H 2.676175 8.048880 6.773286 8.408207 6.060850 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171047 4.711907 2.412314 0.000000 40 H 4.931732 6.133108 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357815 4.701333 43 H 6.815381 5.592316 6.667693 8.347305 9.354731 44 H 7.266266 8.338895 3.663048 4.661383 7.154444 45 H 8.031112 6.780944 7.434399 9.307905 11.178496 46 H 5.501850 4.871550 4.463195 6.051701 9.516078 47 H 9.757557 8.561744 8.811063 10.753979 13.285794 48 H 7.827105 7.163593 6.518359 8.116619 11.943083 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485517 7.610413 0.000000 44 H 5.807390 4.167790 9.291550 0.000000 45 H 11.655223 9.150259 2.249893 10.011669 0.000000 46 H 8.507543 8.072193 4.798739 7.528742 4.298429 47 H 13.207475 11.062032 4.700782 11.199783 2.451540 48 H 10.549800 10.209428 6.348171 9.062086 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359316837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003158 -0.000002124 2 9 0.000000325 -0.000002333 -0.000000736 3 9 -0.000000108 0.000001411 -0.000000190 4 8 -0.000000191 0.000001433 0.000000592 5 7 0.000000052 -0.000001197 0.000003034 6 7 0.000000099 -0.000000247 -0.000001403 7 7 -0.000000074 0.000000493 0.000003557 8 7 0.000000117 -0.000001235 0.000005177 9 7 -0.000000231 0.000002464 -0.000000066 10 6 0.000000051 0.000000070 0.000000040 11 6 0.000000138 -0.000000396 -0.000001660 12 6 0.000000157 -0.000001440 0.000001301 13 6 0.000000013 0.000000444 0.000000049 14 6 -0.000000018 0.000001094 -0.000002858 15 6 0.000000155 -0.000001049 -0.000001625 16 6 0.000000018 -0.000000819 -0.000000343 17 6 -0.000000338 0.000001993 0.000000224 18 6 0.000000196 -0.000001213 -0.000001468 19 6 0.000000075 -0.000000484 -0.000000522 20 6 -0.000000319 0.000002327 0.000000320 21 6 -0.000000163 -0.000001597 0.000003851 22 6 0.000000406 -0.000002791 -0.000001838 23 6 -0.000000134 0.000001094 -0.000000162 24 6 0.000000091 -0.000000437 -0.000001173 25 6 -0.000000438 0.000000274 0.000005334 26 6 0.000000280 -0.000001343 -0.000001279 27 6 -0.000000106 0.000001253 -0.000000781 28 6 0.000000141 -0.000000580 -0.000001147 29 6 -0.000000086 0.000002005 -0.000000382 30 6 -0.000000011 0.000001090 -0.000000623 31 6 -0.000000508 0.000001738 -0.000000140 32 1 0.000000234 -0.000001349 -0.000002129 33 1 0.000000150 -0.000001481 0.000001437 34 1 0.000000245 -0.000002517 0.000000912 35 1 -0.000000154 0.000002077 -0.000002449 36 1 -0.000000084 0.000001576 -0.000002912 37 1 0.000000070 0.000000727 -0.000004102 38 1 -0.000000282 0.000001575 0.000001829 39 1 -0.000000360 0.000002951 0.000000659 40 1 0.000000218 -0.000001464 -0.000000814 41 1 -0.000000444 0.000003565 0.000000552 42 1 0.000000254 -0.000003078 0.000003453 43 1 0.000000545 -0.000003801 -0.000002024 44 1 -0.000000353 0.000001138 0.000006106 45 1 0.000000371 -0.000002658 -0.000001622 46 1 -0.000000225 0.000001945 -0.000000651 47 1 0.000000177 -0.000001344 -0.000001106 48 1 -0.000000418 0.000003275 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000038 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= -5.82D-11 DEPred=-1.49D-12 R= 3.91D+01 Trust test= 3.91D+01 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.44733047D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45138 0.54862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 0.00000 1.99992 A46 2.07765 -0.00000 -0.00000 0.00000 -0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 0.00000 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2.11086 A73 2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 -0.00000 0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 -0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 -0.00000 0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 0.00000 0.00707 D2 3.12090 -0.00000 0.00000 -0.00000 0.00000 3.12090 D3 -0.00374 0.00000 -0.00000 0.00000 -0.00000 -0.00374 D4 3.14008 0.00000 -0.00000 0.00000 -0.00000 3.14008 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 -0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 -0.00000 -0.00000 -0.00000 1.10566 D12 -3.11966 -0.00000 -0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 D14 -2.06870 -0.00000 -0.00000 -0.00000 -0.00000 -2.06870 D15 -0.01084 -0.00000 -0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 -0.00000 -0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 -0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 -0.00000 0.00000 -0.00000 -0.00827 D21 -3.12051 0.00000 0.00000 0.00000 0.00000 -3.12051 D22 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 0.00000 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D114 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.523951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715024 2.562900 2 9 0 -3.569147 -1.141911 1.732304 3 9 0 -7.010464 -1.112030 -1.437640 4 8 0 -0.873479 0.289551 -1.258811 5 7 0 -2.130176 2.040752 0.730064 6 7 0 1.550136 -1.017922 0.230139 7 7 0 -1.822786 2.742876 -0.383002 8 7 0 -3.484093 3.761731 0.750068 9 7 0 8.660260 0.931199 -1.670438 10 6 0 -1.561193 -0.210086 -0.138940 11 6 0 -0.886807 -1.562545 0.256355 12 6 0 -1.437752 0.801623 1.025196 13 6 0 -3.038173 -0.457742 -0.476161 14 6 0 -0.805401 -2.514176 -0.940398 15 6 0 0.478310 -1.383648 0.866429 16 6 0 -3.968969 -0.907086 0.462158 17 6 0 -3.519359 -0.243066 -1.770075 18 6 0 2.652043 -0.968846 1.055476 19 6 0 -5.304212 -1.134367 0.171246 20 6 0 -4.851051 -0.457105 -2.113414 21 6 0 -3.121561 2.659950 1.389466 22 6 0 2.404127 -1.316482 2.361224 23 6 0 -5.722500 -0.899728 -1.130330 24 6 0 3.948671 -0.565584 0.491671 25 6 0 -2.665016 3.762552 -0.327514 26 6 0 5.114072 -0.524525 1.273165 27 6 0 4.033051 -0.210029 -0.863121 28 6 0 6.325894 -0.140855 0.723265 29 6 0 5.239930 0.175279 -1.424901 30 6 0 6.396348 0.212327 -0.632998 31 6 0 7.644096 0.608520 -1.204835 32 1 0 -1.527235 -2.012062 1.021179 33 1 0 -0.379700 1.026517 1.181848 34 1 0 -1.858878 0.401607 1.947341 35 1 0 -0.152149 -2.101145 -1.710383 36 1 0 -1.796908 -2.678382 -1.369989 37 1 0 -0.404144 -3.480189 -0.623048 38 1 0 -1.071876 1.244862 -1.315697 39 1 0 -2.815573 0.094707 -2.522313 40 1 0 -5.989140 -1.481740 0.935477 41 1 0 -5.210963 -0.286966 -3.121832 42 1 0 -3.534998 2.283519 2.314801 43 1 0 3.087242 -1.361417 3.197299 44 1 0 -2.679255 4.528705 -1.090683 45 1 0 5.081650 -0.795564 2.323135 46 1 0 3.134226 -0.240230 -1.468387 47 1 0 7.219898 -0.113339 1.336974 48 1 0 5.293190 0.448332 -2.473492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611297 4.273463 6.297539 0.000000 5 N 5.076286 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336565 8.722054 3.130554 4.811455 7 N 5.931079 4.755614 6.548631 2.772549 1.351437 8 N 7.156863 5.001772 6.401164 4.786119 2.189809 9 N 9.352730 12.862147 15.805080 9.564168 11.109771 10 C 3.861724 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841109 12 C 3.672938 2.969877 6.386138 2.407761 1.449826 13 C 5.017728 2.372201 4.139037 2.420101 2.919231 14 C 3.916045 4.082247 6.380914 2.822571 5.029198 15 C 1.749974 4.146092 7.839914 3.023834 4.306891 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259457 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260292 9.979989 4.400999 5.659787 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661310 21 C 5.959635 3.843439 6.110969 4.205478 1.342037 22 C 1.712012 6.008828 10.154196 5.140690 5.872955 23 C 7.497744 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641263 11.141072 5.200824 6.618322 25 C 7.073210 5.395745 6.623960 4.017295 2.090244 26 C 4.702502 8.717239 12.437765 6.551670 7.704202 27 C 4.977128 8.086906 11.095175 4.947745 6.752008 28 C 6.077593 9.996605 13.545152 7.479629 8.732959 29 C 6.294650 9.450015 12.317853 6.116732 7.902046 30 C 6.767109 10.331490 13.496073 7.297121 8.826249 31 C 8.191692 11.722953 14.757054 8.523716 10.066356 32 H 2.767193 2.330721 6.076319 3.305023 4.107747 33 H 3.271507 3.895851 7.443262 2.596874 2.072908 34 H 3.416525 2.313808 6.347285 3.356036 2.059651 35 H 4.384799 4.944502 6.934640 2.537648 5.198430 36 H 4.784307 3.889189 5.444190 3.110258 5.176051 37 H 3.821175 4.586117 7.065069 3.851676 5.940613 38 H 5.208533 4.606881 6.390355 0.977352 2.436919 39 H 6.469767 4.494315 4.497759 2.325109 3.851599 40 H 6.938151 2.570367 2.609880 5.841436 5.228934 41 H 8.360946 5.195107 2.599123 4.755732 5.454046 42 H 5.867128 3.474772 6.139172 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186269 6.699511 44 H 8.006390 6.396644 7.120228 4.610805 3.131536 45 H 4.433269 8.677864 12.667392 7.033589 7.911573 46 H 4.909593 7.482824 10.182127 4.047997 6.144101 47 H 6.775664 10.845171 14.532690 8.509005 9.614173 48 H 7.118506 9.937737 12.445386 6.287166 8.240445 6 7 8 9 10 6 N 0.000000 7 N 5.088825 0.000000 8 N 6.961240 2.254297 0.000000 9 N 7.613483 10.716058 12.702601 0.000000 10 C 3.235612 2.974556 4.501467 10.398371 0.000000 11 C 2.497197 4.452132 5.944540 10.053745 1.562114 12 C 3.587525 2.428937 3.609078 10.452419 1.547258 13 C 4.676029 3.424879 4.416608 11.840979 1.535096 14 C 3.026135 5.383526 7.029941 10.099619 2.553896 15 C 1.299012 4.887159 6.495314 8.873473 2.558825 16 C 5.525091 4.317709 4.702748 12.939268 2.577695 17 C 5.504638 3.703806 4.731888 12.236500 2.548745 18 C 1.377602 5.989173 7.753954 6.865817 4.444514 19 C 6.855590 5.240280 5.255439 14.236040 3.867906 20 C 6.839733 4.733348 5.278889 13.589670 3.844831 21 C 6.057684 2.198940 1.324455 12.294832 3.606644 22 C 2.315159 6.471163 7.940731 7.774674 4.816503 23 C 7.399735 5.388398 5.502323 14.508886 4.333005 24 C 2.454787 6.709744 8.604557 5.395753 5.557216 25 C 6.397767 1.323696 1.353540 11.750825 4.127450 26 C 3.746062 7.844667 9.621542 4.833155 6.830233 27 C 2.830685 6.575788 8.653595 4.833758 5.640923 28 C 4.880603 8.714397 10.557781 3.511179 7.934377 29 C 4.216334 7.586835 9.679965 3.511460 6.932351 30 C 5.073883 8.603507 10.589346 2.591979 7.984046 31 C 6.468448 9.739237 11.730345 1.163398 9.302882 32 H 3.329305 4.966740 6.102415 10.940413 2.143396 33 H 2.968121 2.734436 4.159939 9.479741 2.160925 34 H 4.072496 3.303534 3.919849 11.136474 2.194391 35 H 2.799423 5.293156 7.178369 9.319616 2.833892 36 H 4.064509 5.510430 6.986865 11.066693 2.768307 37 H 3.257284 6.387229 7.988550 10.135126 3.502384 38 H 3.792723 1.917767 4.052259 9.743649 1.934182 39 H 5.279522 3.546136 4.960087 11.537771 2.710504 40 H 7.586390 6.078180 5.814088 15.073752 4.730559 41 H 7.581719 5.306682 5.862221 14.000045 4.714273 42 H 6.411233 3.228129 2.153158 12.900977 4.016816 43 H 3.359273 7.332949 8.684355 7.746579 5.836437 44 H 7.099112 2.103221 2.150437 11.910615 4.961050 45 H 4.111164 8.216749 9.829315 5.633541 7.108584 46 H 2.449314 5.886335 8.046078 5.652444 4.880092 47 H 5.847183 9.637759 11.398949 3.494314 8.904788 48 H 4.844582 7.763517 9.920214 3.495027 7.270916 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438924 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634215 6.128984 5.439056 22 C 3.914240 4.585997 6.197324 4.757758 2.438790 23 C 5.074066 5.089199 2.798017 5.178839 6.532324 24 C 4.942788 5.582782 7.054383 5.333764 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174297 6.689286 8.338087 6.625612 4.732210 27 C 5.223747 5.875276 7.086135 5.359635 4.123701 28 C 7.366293 7.826470 9.445888 7.697780 5.979906 29 C 6.586621 7.140499 8.356305 6.634301 5.509399 30 C 7.548872 8.029321 9.459587 7.706718 6.310197 31 C 8.923280 9.353625 10.760054 9.011946 7.720581 32 H 1.094152 2.815110 2.634554 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149899 2.577705 34 H 2.768077 1.089821 2.828883 4.236820 3.133362 35 H 2.167458 4.190731 3.543052 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787113 3.751508 39 H 3.766646 3.870781 2.131077 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608564 6.468563 41 H 5.633611 5.711391 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943452 6.408189 5.626058 43 H 4.947996 5.465559 7.199420 5.796729 3.498568 44 H 6.490817 4.461997 5.036974 7.289450 6.982580 45 H 6.362572 6.836538 8.595447 6.947061 4.864008 46 H 4.570773 5.310969 6.255424 4.579330 3.716539 47 H 8.305818 8.711444 10.422768 8.680776 6.876344 48 H 7.048976 7.594157 8.615214 6.951234 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647830 6.826178 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309112 6.827460 4.543663 4.997733 22 C 6.662613 7.301202 1.373788 8.015464 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925056 7.809672 1.470285 9.275884 9.177872 25 C 4.912168 4.342334 7.250511 5.585153 5.076779 26 C 9.127196 9.158420 2.511253 10.494130 10.525071 27 C 8.140920 7.606744 2.482740 9.439746 8.975051 28 C 10.326640 10.156585 3.780623 11.685511 11.535635 29 C 9.462364 8.776065 3.762772 10.744385 10.134193 30 C 10.482950 9.991074 4.273865 11.805232 11.364143 31 C 11.829590 11.210149 5.702428 13.137349 12.573376 32 H 2.737798 3.858627 4.307650 3.969671 4.826108 33 H 4.140003 4.492567 3.631653 5.471888 5.749162 34 H 2.893255 4.122133 4.798122 4.169419 5.116660 35 H 4.551245 3.846313 4.098240 5.569466 4.994495 36 H 3.348447 3.009596 5.347762 4.130444 3.848967 37 H 4.528411 4.636723 4.297042 5.490396 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352757 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714912 4.803133 7.102341 4.405325 5.371415 43 H 7.581393 8.341024 2.220567 8.923287 9.593641 44 H 5.798491 4.892560 7.953100 6.368143 5.533622 45 H 9.240637 9.541330 2.745902 10.611859 10.883752 46 H 7.391013 6.660422 2.670817 8.642633 8.014221 47 H 11.251048 11.180439 4.655795 12.619618 12.559106 48 H 9.810341 8.867573 4.630082 11.036508 10.190932 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077949 8.854756 0.000000 24 C 7.822933 2.538639 9.811935 0.000000 25 C 2.090977 7.663036 5.632901 7.946363 0.000000 26 C 8.830632 3.025701 11.106252 1.403773 9.025265 27 C 8.031152 3.778099 9.783550 1.403212 7.805920 28 C 9.876373 4.409678 12.213742 2.425948 9.857850 29 C 9.165631 4.960028 11.018951 2.426825 8.749913 30 C 10.033534 5.219238 12.179921 2.803774 9.736824 31 C 11.262244 6.624174 13.451626 4.232355 10.816442 32 H 4.950273 4.211314 4.844225 5.688429 6.038185 33 H 3.198283 3.824952 6.132055 4.663252 3.871271 34 H 2.646829 4.614797 5.108140 6.064821 4.137726 35 H 6.410499 4.871163 5.727886 4.901399 6.527616 36 H 6.153624 5.781472 4.316401 6.398544 6.582248 37 H 7.009699 4.633994 5.933045 5.355793 7.593167 38 H 3.677171 5.671228 5.124639 5.634730 3.139007 39 H 4.687870 7.285991 3.372942 7.434721 4.277020 40 H 5.057936 8.515105 2.162728 9.989814 6.336209 41 H 5.779423 9.439990 2.145514 9.850580 5.539734 42 H 1.081145 6.945168 5.175630 8.212581 3.150593 43 H 7.615043 1.080595 9.826142 2.948869 8.471590 44 H 3.136721 8.480722 6.223407 8.507939 1.081489 45 H 8.950139 2.727991 11.343144 2.165823 9.370870 46 H 7.464130 4.044414 8.887677 2.147325 7.138281 47 H 10.706991 5.068361 13.198926 3.408810 10.747306 48 H 9.519545 5.902181 11.178854 3.409979 8.883824 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394485 33 H 5.709255 5.018298 6.821880 6.252999 7.061968 34 H 7.066418 6.556495 8.293560 7.862336 8.651169 35 H 6.254627 4.670125 7.192386 5.859874 7.028208 36 H 7.706296 6.351228 8.763599 7.593647 8.719449 37 H 6.540816 5.517271 7.632636 6.772074 7.738311 38 H 6.935336 5.327458 7.797730 6.402721 7.570111 39 H 8.812966 7.053328 9.703386 8.130310 9.404405 40 H 11.149512 10.261410 12.389636 11.593495 12.598821 41 H 11.224026 9.516275 12.161628 10.597849 11.881635 42 H 9.152951 8.578597 10.278510 9.768798 10.564609 43 H 2.917313 4.325189 4.254349 5.325433 5.300757 44 H 9.584302 8.219637 10.304752 9.043092 10.060177 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381663 3.252016 0.000000 34 H 10.014268 2.606446 1.778893 0.000000 35 H 8.269178 3.059450 4.266034 4.749277 0.000000 36 H 9.998178 2.496876 4.716632 4.527123 1.776036 37 H 9.046004 2.473907 4.854755 4.877652 1.774137 38 H 8.739874 4.034339 2.600868 3.460905 3.492483 39 H 10.554830 4.319100 4.530184 4.581185 3.546100 40 H 13.957624 4.494128 6.149624 4.650798 6.438534 41 H 13.028020 5.806061 6.602121 6.116136 5.556531 42 H 11.839156 4.914934 3.580439 2.546761 6.846243 43 H 6.635085 5.143173 4.667328 5.397662 5.926735 44 H 11.043209 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844876 5.869314 7.053040 6.735463 46 H 4.596604 5.573737 4.579963 6.083604 3.784418 47 H 2.676157 8.956406 7.686170 9.113830 8.220999 48 H 2.676175 8.048880 6.773292 8.408212 6.060848 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171049 4.711908 2.412314 0.000000 40 H 4.931728 6.133106 6.056536 4.951063 0.000000 41 H 4.521460 6.288569 4.768717 2.498597 4.300559 42 H 6.420209 7.187039 4.508469 5.357811 4.701331 43 H 6.815381 5.592318 6.667689 8.347304 9.354733 44 H 7.266267 8.338896 3.663048 4.661382 7.154447 45 H 8.031109 6.780940 7.434401 9.307904 11.178499 46 H 5.501849 4.871549 4.463194 6.051698 9.516077 47 H 9.757554 8.561739 8.811066 10.753979 13.285797 48 H 7.827103 7.163591 6.518360 8.116617 11.943083 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485517 7.610415 0.000000 44 H 5.807391 4.167790 9.291545 0.000000 45 H 11.655223 9.150270 2.249893 10.011675 0.000000 46 H 8.507540 8.072197 4.798739 7.528742 4.298429 47 H 13.207475 11.062046 4.700782 11.199791 2.451540 48 H 10.549797 10.209435 6.348171 9.062090 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3358421311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3356 2822. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003149 -0.000002105 2 9 0.000000310 -0.000002322 -0.000000765 3 9 -0.000000181 0.000001406 -0.000000206 4 8 -0.000000212 0.000001484 0.000000604 5 7 0.000000009 -0.000001010 0.000002938 6 7 0.000000091 -0.000000224 -0.000001363 7 7 -0.000000215 0.000000346 0.000003780 8 7 -0.000000075 -0.000001096 0.000005268 9 7 -0.000000332 0.000002441 -0.000000016 10 6 -0.000000024 0.000000061 0.000000102 11 6 0.000000107 -0.000000371 -0.000001679 12 6 0.000000106 -0.000001351 0.000001329 13 6 -0.000000056 0.000000410 0.000000001 14 6 -0.000000022 0.000001099 -0.000002856 15 6 0.000000195 -0.000001070 -0.000001655 16 6 0.000000129 -0.000000783 -0.000000416 17 6 -0.000000240 0.000001979 0.000000365 18 6 0.000000217 -0.000001193 -0.000001481 19 6 0.000000078 -0.000000489 -0.000000484 20 6 -0.000000293 0.000002344 0.000000274 21 6 0.000000098 -0.000001914 0.000003874 22 6 0.000000418 -0.000002814 -0.000001883 23 6 -0.000000121 0.000001092 -0.000000129 24 6 0.000000091 -0.000000443 -0.000001162 25 6 -0.000000213 0.000000233 0.000005127 26 6 0.000000163 -0.000001355 -0.000001300 27 6 -0.000000144 0.000001217 -0.000000716 28 6 0.000000096 -0.000000637 -0.000000893 29 6 -0.000000325 0.000001976 -0.000000514 30 6 -0.000000163 0.000001048 -0.000000548 31 6 0.000000000 0.000001891 -0.000000378 32 1 0.000000251 -0.000001357 -0.000002135 33 1 0.000000117 -0.000001494 0.000001437 34 1 0.000000276 -0.000002505 0.000000882 35 1 -0.000000157 0.000002070 -0.000002447 36 1 -0.000000076 0.000001574 -0.000002911 37 1 0.000000075 0.000000719 -0.000004107 38 1 -0.000000248 0.000001545 0.000001794 39 1 -0.000000386 0.000002936 0.000000652 40 1 0.000000208 -0.000001463 -0.000000809 41 1 -0.000000455 0.000003565 0.000000537 42 1 0.000000239 -0.000003043 0.000003456 43 1 0.000000536 -0.000003816 -0.000002018 44 1 -0.000000386 0.000001198 0.000006077 45 1 0.000000399 -0.000002637 -0.000001631 46 1 -0.000000198 0.000001937 -0.000000647 47 1 0.000000226 -0.000001321 -0.000001099 48 1 -0.000000384 0.000003285 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006077 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000020 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= 3.46D-11 DEPred=-1.52D-12 R=-2.27D+01 Trust test=-2.27D+01 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.12137009D-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= 5.36437113D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 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D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.583460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715051 2.562898 2 9 0 -3.569143 -1.141891 1.732314 3 9 0 -7.010471 -1.112020 -1.437619 4 8 0 -0.873478 0.289531 -1.258823 5 7 0 -2.130158 2.040753 0.730044 6 7 0 1.550132 -1.017926 0.230143 7 7 0 -1.822773 2.742865 -0.383030 8 7 0 -3.484067 3.761738 0.750042 9 7 0 8.660243 0.931251 -1.670422 10 6 0 -1.561191 -0.210095 -0.138946 11 6 0 -0.886811 -1.562554 0.256357 12 6 0 -1.437739 0.801622 1.025183 13 6 0 -3.038173 -0.457745 -0.476159 14 6 0 -0.805409 -2.514192 -0.940392 15 6 0 0.478307 -1.383660 0.866431 16 6 0 -3.968968 -0.907075 0.462167 17 6 0 -3.519362 -0.243079 -1.770074 18 6 0 2.652040 -0.968857 1.055478 19 6 0 -5.304214 -1.134352 0.171262 20 6 0 -4.851056 -0.457113 -2.113406 21 6 0 -3.121536 2.659962 1.389448 22 6 0 2.404127 -1.316508 2.361223 23 6 0 -5.722504 -0.899723 -1.130315 24 6 0 3.948665 -0.565586 0.491676 25 6 0 -2.664997 3.762547 -0.327545 26 6 0 5.114075 -0.524566 1.273160 27 6 0 4.033035 -0.209980 -0.863104 28 6 0 6.325894 -0.140882 0.723263 29 6 0 5.239911 0.175342 -1.424881 30 6 0 6.396336 0.212352 -0.632987 31 6 0 7.644082 0.608560 -1.204822 32 1 0 -1.527241 -2.012064 1.021183 33 1 0 -0.379685 1.026512 1.181828 34 1 0 -1.858864 0.401616 1.947332 35 1 0 -0.152154 -2.101167 -1.710379 36 1 0 -1.796915 -2.678396 -1.369981 37 1 0 -0.404155 -3.480204 -0.623036 38 1 0 -1.071873 1.244842 -1.315716 39 1 0 -2.815577 0.094682 -2.522317 40 1 0 -5.989142 -1.481713 0.935499 41 1 0 -5.210970 -0.286982 -3.121825 42 1 0 -3.534968 2.283541 2.314789 43 1 0 3.087242 -1.361449 3.197297 44 1 0 -2.679237 4.528692 -1.090721 45 1 0 5.081663 -0.795648 2.323118 46 1 0 3.134203 -0.240151 -1.468361 47 1 0 7.219904 -0.113397 1.336963 48 1 0 5.293162 0.448436 -2.473462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076303 3.633792 6.201306 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130551 4.811440 7 N 5.931098 4.755609 6.548627 2.772548 1.351437 8 N 7.156880 5.001768 6.401165 4.786119 2.189808 9 N 9.352730 12.862131 15.805076 9.564155 11.109725 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916037 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484633 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401001 5.659778 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843436 6.110972 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140700 5.872962 23 C 7.497743 3.590300 1.341031 4.994386 5.001228 24 C 3.979155 7.641254 11.141070 5.200821 6.618302 25 C 7.073229 5.395740 6.623957 4.017294 2.090244 26 C 4.702502 8.717235 12.437766 6.551678 7.704203 27 C 4.977127 8.086888 11.095169 4.947724 6.751953 28 C 6.077594 9.996598 13.545153 7.479631 8.732949 29 C 6.294650 9.449996 12.317846 6.116710 7.901986 30 C 6.767109 10.331477 13.496069 7.297111 8.826212 31 C 8.191692 11.722938 14.757050 8.523704 10.066313 32 H 2.767191 2.330724 6.076315 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596873 2.072909 34 H 3.416537 2.313807 6.347287 3.356036 2.059651 35 H 4.384793 4.944508 6.934646 2.537646 5.198429 36 H 4.784301 3.889199 5.444196 3.110254 5.176052 37 H 3.821161 4.586124 7.065073 3.851674 5.940613 38 H 5.208548 4.606880 6.390353 0.977352 2.436919 39 H 6.469772 4.494315 4.497759 2.325109 3.851603 40 H 6.938148 2.570366 2.609881 5.841435 5.228932 41 H 8.360947 5.195106 2.599123 4.755731 5.454049 42 H 5.867140 3.474771 6.139179 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186279 6.699521 44 H 8.006410 6.396638 7.120222 4.610804 3.131536 45 H 4.433271 8.677867 12.667397 7.033606 7.911600 46 H 4.909592 7.482801 10.182117 4.047960 6.144022 47 H 6.775665 10.845167 14.532692 8.509013 9.614176 48 H 7.118505 9.937713 12.445376 6.287133 8.240364 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613483 10.716014 12.702542 0.000000 10 C 3.235606 2.974554 4.501468 10.398356 0.000000 11 C 2.497198 4.452131 5.944540 10.053744 1.562114 12 C 3.587509 2.428938 3.609079 10.452384 1.547258 13 C 4.676025 3.424876 4.416608 11.840968 1.535096 14 C 3.026141 5.383523 7.029941 10.099632 2.553896 15 C 1.299012 4.887160 6.495312 8.873472 2.558826 16 C 5.525087 4.317705 4.702746 12.939256 2.577695 17 C 5.504637 3.703804 4.731891 12.236493 2.548745 18 C 1.377602 5.989169 7.753944 6.865817 4.444512 19 C 6.855587 5.240275 5.255437 14.236031 3.867907 20 C 6.839733 4.733346 5.278892 13.589665 3.844831 21 C 6.057667 2.198939 1.324455 12.294778 3.606645 22 C 2.315159 6.471176 7.940738 7.774675 4.816507 23 C 7.399733 5.388394 5.502323 14.508880 4.333005 24 C 2.454786 6.709729 8.604534 5.395753 5.557209 25 C 6.397753 1.323696 1.353540 11.750771 4.127449 26 C 3.746061 7.844675 9.621544 4.833155 6.830235 27 C 2.830684 6.575732 8.653531 4.833759 5.640901 28 C 4.880603 8.714394 10.557770 3.511179 7.934375 29 C 4.216333 7.586774 9.679893 3.511461 6.932329 30 C 5.073882 8.603472 10.589301 2.591980 7.984033 31 C 6.468448 9.739197 11.730292 1.163398 9.302868 32 H 3.329306 4.966740 6.102416 10.940414 2.143396 33 H 2.968101 2.734438 4.159939 9.479700 2.160925 34 H 4.072480 3.303534 3.919849 11.136439 2.194391 35 H 2.799431 5.293153 7.178368 9.319630 2.833891 36 H 4.064515 5.510427 6.986867 11.066705 2.768307 37 H 3.257294 6.387227 7.988550 10.135150 3.502384 38 H 3.792718 1.917766 4.052259 9.743625 1.934182 39 H 5.279522 3.546136 4.960092 11.537765 2.710504 40 H 7.586387 6.078174 5.814084 15.073741 4.730559 41 H 7.581719 5.306680 5.862225 14.000043 4.714273 42 H 6.411215 3.228129 2.153159 12.900921 4.016818 43 H 3.359273 7.332965 8.684366 7.746580 5.836442 44 H 7.099100 2.103221 2.150437 11.910560 4.961049 45 H 4.111163 8.216784 9.829347 5.633541 7.108596 46 H 2.449313 5.886250 8.045989 5.652444 4.880059 47 H 5.847183 9.637771 11.398954 3.494314 8.904790 48 H 4.844582 7.763430 9.920116 3.495028 7.270886 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456660 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439053 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582763 7.054378 5.333770 3.585118 25 C 5.644430 3.478952 4.239364 6.575035 6.147307 26 C 6.174296 6.689285 8.338089 6.625609 4.732210 27 C 5.223747 5.875231 7.086120 5.359655 4.123700 28 C 7.366293 7.826460 9.445887 7.697780 5.979906 29 C 6.586620 7.140452 8.356288 6.634320 5.509398 30 C 7.548871 8.029291 9.459577 7.706729 6.310197 31 C 8.923279 9.353592 10.760044 9.011959 7.720581 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795879 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828884 4.236821 3.133357 35 H 2.167457 4.190729 3.543055 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733129 3.787111 3.751512 39 H 3.766644 3.870783 2.131077 3.653695 4.951644 40 H 5.147965 5.092830 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626054 43 H 4.947996 5.465566 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036971 7.289448 6.982581 45 H 6.362572 6.836557 8.595456 6.947050 4.864009 46 H 4.570772 5.310905 6.255401 4.579361 3.716537 47 H 8.305817 8.711444 10.422771 8.680772 6.876344 48 H 7.048975 7.594096 8.615192 6.951261 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781765 4.309117 6.827448 4.543664 4.997738 22 C 6.662611 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809671 1.470285 9.275879 9.177871 25 C 4.912164 4.342334 7.250505 5.585149 5.076779 26 C 9.127195 9.158424 2.511253 10.494129 10.525075 27 C 8.140905 7.606733 2.482740 9.439734 8.975043 28 C 10.326636 10.156586 3.780623 11.685508 11.535637 29 C 9.462348 8.776053 3.762771 10.744373 10.134184 30 C 10.482940 9.991069 4.273865 11.805224 11.364140 31 C 11.829579 11.210142 5.702428 13.137341 12.573372 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893255 4.122134 4.798110 4.169419 5.116661 35 H 4.551250 3.846315 4.098243 5.569472 4.994499 36 H 3.348456 3.009595 5.347764 4.130453 3.848968 37 H 4.528416 4.636722 4.297046 5.490402 5.579894 38 H 4.023031 2.900095 4.938680 5.077832 4.220804 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714915 4.803140 7.102326 4.405330 5.371423 43 H 7.581391 8.341028 2.220567 8.923284 9.593642 44 H 5.798486 4.892559 7.953097 6.368137 5.533619 45 H 9.240642 9.541341 2.745902 10.611863 10.883761 46 H 7.390992 6.660403 2.670816 8.642618 8.014207 47 H 11.251047 11.180444 4.655795 12.619617 12.559111 48 H 9.810320 8.867555 4.630082 11.036492 10.190918 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822909 2.538639 9.811933 0.000000 25 C 2.090977 7.663047 5.632898 7.946344 0.000000 26 C 8.830630 3.025702 11.106254 1.403773 9.025273 27 C 8.031092 3.778099 9.783542 1.403212 7.805858 28 C 9.876359 4.409679 12.213742 2.425948 9.857844 29 C 9.165565 4.960028 11.018942 2.426825 8.749843 30 C 10.033490 5.219238 12.179916 2.803774 9.736783 31 C 11.262194 6.624175 13.451621 4.232355 10.816393 32 H 4.950275 4.211313 4.844222 5.688429 6.038186 33 H 3.198283 3.824960 6.132055 4.663229 3.871272 34 H 2.646829 4.614796 5.108142 6.064801 4.137726 35 H 6.410499 4.871160 5.727892 4.901405 6.527614 36 H 6.153628 5.781469 4.316407 6.398549 6.582247 37 H 7.009700 4.633987 5.933048 5.355803 7.593166 38 H 3.677172 5.671241 5.124637 5.634725 3.139006 39 H 4.687876 7.285996 3.372942 7.434722 4.277023 40 H 5.057935 8.515100 2.162728 9.989808 6.336203 41 H 5.779429 9.439992 2.145514 9.850580 5.539735 42 H 1.081145 6.945168 5.175637 8.212554 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471605 44 H 3.136721 8.480735 6.223402 8.507923 1.081489 45 H 8.950164 2.727993 11.343150 2.165823 9.370907 46 H 7.464047 4.044413 8.887664 2.147325 7.138191 47 H 10.706991 5.068363 13.198928 3.408810 10.747316 48 H 9.519457 5.902180 11.178840 3.409979 8.883726 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709254 5.018242 6.821868 6.252942 7.061932 34 H 7.066413 6.556452 8.293547 7.862291 8.651139 35 H 6.254625 4.670146 7.192387 5.859895 7.028220 36 H 7.706293 6.351245 8.763600 7.593666 8.719459 37 H 6.540811 5.517304 7.632637 6.772108 7.738330 38 H 6.935346 5.327424 7.797732 6.402684 7.570093 39 H 8.812973 7.053318 9.703390 8.130299 9.404402 40 H 11.149509 10.261398 12.389632 11.593483 12.598812 41 H 11.224032 9.516269 12.161632 10.597843 11.881634 42 H 9.152945 8.578538 10.278492 9.768733 10.564564 43 H 2.917315 4.325189 4.254350 5.325433 5.300758 44 H 9.584314 8.219575 10.304749 9.043021 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381624 3.252020 0.000000 34 H 10.014234 2.606449 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527127 1.776036 37 H 9.046026 2.473907 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460906 3.492480 39 H 10.554826 4.319096 4.530184 4.581187 3.546099 40 H 13.957615 4.494127 6.149624 4.650798 6.438541 41 H 13.028019 5.806056 6.602122 6.116137 5.556534 42 H 11.839105 4.914937 3.580438 2.546761 6.846245 43 H 6.635087 5.143172 4.667339 5.397664 5.926732 44 H 11.043160 6.969127 4.766308 5.189946 7.122159 45 H 4.580847 6.844874 5.869338 7.053053 6.735452 46 H 4.596605 5.573739 4.579885 6.083547 3.784454 47 H 2.676157 8.956405 7.686171 9.113826 8.220995 48 H 2.676176 8.048881 6.773220 8.408156 6.060877 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711904 2.412314 0.000000 40 H 4.931739 6.133113 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768715 2.498597 4.300559 42 H 6.420216 7.187042 4.508470 5.357819 4.701334 43 H 6.815378 5.592309 6.667704 8.347310 9.354728 44 H 7.266264 8.338894 3.663047 4.661384 7.154439 45 H 8.031099 6.780919 7.434428 9.307918 11.178501 46 H 5.501876 4.871601 4.463136 6.051679 9.516062 47 H 9.757551 8.561732 8.811078 10.753987 13.285795 48 H 7.827128 7.163637 6.518305 8.116599 11.943067 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485519 7.610417 0.000000 44 H 5.807390 4.167791 9.291563 0.000000 45 H 11.655232 9.150290 2.249896 10.011716 0.000000 46 H 8.507529 8.072118 4.798738 7.528650 4.298429 47 H 13.207481 11.062041 4.700784 11.199806 2.451540 48 H 10.549787 10.209351 6.348171 9.061987 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364579860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3029 2462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3040 2010. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003278 -0.000002154 2 9 0.000000295 -0.000002322 -0.000000819 3 9 -0.000000198 0.000001393 -0.000000210 4 8 -0.000000202 0.000001474 0.000000589 5 7 -0.000000129 -0.000000955 0.000002870 6 7 0.000000094 -0.000000300 -0.000001438 7 7 -0.000000058 0.000000257 0.000004016 8 7 -0.000000160 -0.000000929 0.000005474 9 7 -0.000000206 0.000002467 -0.000000089 10 6 -0.000000071 0.000000179 0.000000087 11 6 0.000000093 -0.000000410 -0.000001592 12 6 0.000000079 -0.000001195 0.000001322 13 6 -0.000000192 0.000000358 -0.000000051 14 6 -0.000000008 0.000001054 -0.000002906 15 6 0.000000176 -0.000000961 -0.000001600 16 6 0.000000166 -0.000000768 -0.000000470 17 6 -0.000000179 0.000001975 0.000000466 18 6 0.000000088 -0.000001297 -0.000001519 19 6 0.000000225 -0.000000507 -0.000000323 20 6 -0.000000245 0.000002365 0.000000237 21 6 0.000000257 -0.000002126 0.000003781 22 6 0.000000404 -0.000002696 -0.000001724 23 6 -0.000000205 0.000001096 -0.000000210 24 6 0.000000133 -0.000000422 -0.000001217 25 6 -0.000000269 0.000000129 0.000004963 26 6 0.000000394 -0.000001316 -0.000001209 27 6 -0.000000084 0.000001276 -0.000000886 28 6 0.000000168 -0.000000569 -0.000001116 29 6 -0.000000060 0.000001982 -0.000000362 30 6 -0.000000029 0.000001090 -0.000000691 31 6 -0.000000625 0.000001709 -0.000000060 32 1 0.000000275 -0.000001333 -0.000002163 33 1 0.000000100 -0.000001515 0.000001450 34 1 0.000000301 -0.000002502 0.000000842 35 1 -0.000000153 0.000002074 -0.000002446 36 1 -0.000000048 0.000001591 -0.000002890 37 1 0.000000059 0.000000733 -0.000004099 38 1 -0.000000230 0.000001520 0.000001804 39 1 -0.000000397 0.000002945 0.000000681 40 1 0.000000175 -0.000001479 -0.000000821 41 1 -0.000000489 0.000003568 0.000000521 42 1 0.000000220 -0.000003007 0.000003402 43 1 0.000000552 -0.000003783 -0.000002032 44 1 -0.000000381 0.000001221 0.000006075 45 1 0.000000357 -0.000002617 -0.000001631 46 1 -0.000000209 0.000001911 -0.000000646 47 1 0.000000164 -0.000001311 -0.000001105 48 1 -0.000000416 0.000003236 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000057 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= -2.59D-11 DEPred=-2.58D-12 R= 1.00D+01 Trust test= 1.00D+01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.09221864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12972 0.87028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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-0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000023 0.000004 NO Predicted change in Energy=-1.803305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715039 2.562897 2 9 0 -3.569145 -1.141904 1.732308 3 9 0 -7.010468 -1.112024 -1.437630 4 8 0 -0.873479 0.289543 -1.258817 5 7 0 -2.130167 2.040751 0.730057 6 7 0 1.550134 -1.017925 0.230139 7 7 0 -1.822780 2.742871 -0.383012 8 7 0 -3.484079 3.761735 0.750062 9 7 0 8.660253 0.931221 -1.670429 10 6 0 -1.561193 -0.210090 -0.138943 11 6 0 -0.886809 -1.562550 0.256353 12 6 0 -1.437746 0.801621 1.025191 13 6 0 -3.038174 -0.457743 -0.476161 14 6 0 -0.805405 -2.514182 -0.940399 15 6 0 0.478308 -1.383655 0.866427 16 6 0 -3.968969 -0.907082 0.462162 17 6 0 -3.519362 -0.243070 -1.770074 18 6 0 2.652042 -0.968852 1.055475 19 6 0 -5.304213 -1.134360 0.171253 20 6 0 -4.851055 -0.457106 -2.113410 21 6 0 -3.121547 2.659955 1.389462 22 6 0 2.404126 -1.316495 2.361222 23 6 0 -5.722503 -0.899724 -1.130322 24 6 0 3.948668 -0.565585 0.491673 25 6 0 -2.665007 3.762550 -0.327523 26 6 0 5.114070 -0.524530 1.273166 27 6 0 4.033047 -0.210021 -0.863118 28 6 0 6.325891 -0.140854 0.723268 29 6 0 5.239925 0.175293 -1.424896 30 6 0 6.396343 0.212338 -0.632992 31 6 0 7.644091 0.608537 -1.204828 32 1 0 -1.527238 -2.012064 1.021178 33 1 0 -0.379693 1.026513 1.181840 34 1 0 -1.858871 0.401608 1.947337 35 1 0 -0.152151 -2.101153 -1.710384 36 1 0 -1.796911 -2.678386 -1.369990 37 1 0 -0.404150 -3.480195 -0.623048 38 1 0 -1.071875 1.244854 -1.315705 39 1 0 -2.815577 0.094698 -2.522315 40 1 0 -5.989141 -1.481728 0.935487 41 1 0 -5.210968 -0.286969 -3.121828 42 1 0 -3.534982 2.283527 2.314800 43 1 0 3.087241 -1.361434 3.197296 44 1 0 -2.679246 4.528701 -1.090694 45 1 0 5.081649 -0.795575 2.323134 46 1 0 3.134221 -0.240219 -1.468383 47 1 0 7.219895 -0.113340 1.336976 48 1 0 5.293184 0.448354 -2.473485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076293 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336562 8.722054 3.130553 4.811448 7 N 5.931087 4.755612 6.548629 2.772549 1.351436 8 N 7.156869 5.001772 6.401167 4.786120 2.189809 9 N 9.352730 12.862140 15.805080 9.564164 11.109751 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841109 12 C 3.672944 2.969876 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229517 1.352136 3.591926 3.738413 3.484634 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260288 9.979989 4.401000 5.659782 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959641 3.843439 6.110972 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140694 5.872957 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641258 11.141072 5.200823 6.618312 25 C 7.073218 5.395743 6.623960 4.017295 2.090244 26 C 4.702502 8.717234 12.437765 6.551671 7.704194 27 C 4.977128 8.086900 11.095175 4.947741 6.751992 28 C 6.077594 9.996599 13.545152 7.479628 8.732947 29 C 6.294650 9.450008 12.317853 6.116727 7.902027 30 C 6.767109 10.331484 13.496073 7.297118 8.826232 31 C 8.191692 11.722946 14.757054 8.523713 10.066337 32 H 2.767192 2.330723 6.076317 3.305023 4.107748 33 H 3.271516 3.895851 7.443262 2.596874 2.072908 34 H 3.416530 2.313807 6.347286 3.356036 2.059651 35 H 4.384796 4.944505 6.934644 2.537647 5.198430 36 H 4.784304 3.889195 5.444194 3.110255 5.176052 37 H 3.821170 4.586120 7.065071 3.851675 5.940613 38 H 5.208539 4.606881 6.390354 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851601 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360946 5.195106 2.599123 4.755732 5.454048 42 H 5.867132 3.474773 6.139178 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186273 6.699514 44 H 8.006398 6.396641 7.120226 4.610804 3.131536 45 H 4.433270 8.677860 12.667391 7.033592 7.911570 46 H 4.909593 7.482819 10.182128 4.047991 6.144082 47 H 6.775665 10.845165 14.532689 8.509005 9.614163 48 H 7.118506 9.937730 12.445386 6.287159 8.240422 6 7 8 9 10 6 N 0.000000 7 N 5.088820 0.000000 8 N 6.961233 2.254297 0.000000 9 N 7.613483 10.716040 12.702574 0.000000 10 C 3.235610 2.974555 4.501468 10.398365 0.000000 11 C 2.497197 4.452132 5.944541 10.053745 1.562114 12 C 3.587517 2.428937 3.609078 10.452404 1.547258 13 C 4.676027 3.424877 4.416610 11.840975 1.535096 14 C 3.026138 5.383525 7.029942 10.099625 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525089 4.317707 4.702749 12.939264 2.577695 17 C 5.504638 3.703805 4.731891 12.236499 2.548745 18 C 1.377602 5.989170 7.753947 6.865817 4.444513 19 C 6.855589 5.240277 5.255441 14.236037 3.867906 20 C 6.839733 4.733347 5.278893 13.589670 3.844831 21 C 6.057676 2.198940 1.324455 12.294807 3.606645 22 C 2.315159 6.471167 7.940731 7.774675 4.816504 23 C 7.399735 5.388396 5.502326 14.508885 4.333005 24 C 2.454787 6.709737 8.604545 5.395753 5.557213 25 C 6.397761 1.323696 1.353540 11.750801 4.127450 26 C 3.746062 7.844662 9.621531 4.833155 6.830231 27 C 2.830685 6.575772 8.653576 4.833759 5.640917 28 C 4.880603 8.714389 10.557766 3.511179 7.934374 29 C 4.216334 7.586817 9.679941 3.511461 6.932345 30 C 5.073883 8.603492 10.589325 2.591980 7.984041 31 C 6.468448 9.739220 11.730320 1.163398 9.302876 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968112 2.734437 4.159938 9.479723 2.160925 34 H 4.072488 3.303534 3.919849 11.136458 2.194391 35 H 2.799426 5.293155 7.178370 9.319622 2.833892 36 H 4.064512 5.510428 6.986867 11.066698 2.768307 37 H 3.257289 6.387228 7.988551 10.135137 3.502384 38 H 3.792721 1.917767 4.052260 9.743640 1.934182 39 H 5.279523 3.546136 4.960091 11.537771 2.710504 40 H 7.586389 6.078177 5.814088 15.073748 4.730559 41 H 7.581720 5.306681 5.862225 14.000047 4.714273 42 H 6.411224 3.228129 2.153159 12.900951 4.016818 43 H 3.359273 7.332955 8.684357 7.746579 5.836439 44 H 7.099106 2.103221 2.150437 11.910592 4.961049 45 H 4.111164 8.216749 9.829310 5.633541 7.108584 46 H 2.449313 5.886316 8.046057 5.652444 4.880085 47 H 5.847183 9.637753 11.398936 3.494314 8.904785 48 H 4.844582 7.763493 9.920186 3.495027 7.270908 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914871 4.280829 2.221017 19 C 4.438924 4.407584 2.451916 4.835179 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074066 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582773 7.054381 5.333767 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174297 6.689279 8.338086 6.625614 4.732210 27 C 5.223747 5.875262 7.086132 5.359641 4.123701 28 C 7.366293 7.826460 9.445886 7.697783 5.979906 29 C 6.586621 7.140484 8.356301 6.634307 5.509399 30 C 7.548872 8.029308 9.459583 7.706723 6.310197 31 C 8.923280 9.353611 10.760051 9.011952 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167458 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947996 5.465561 7.199420 5.796727 3.498567 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836535 8.595447 6.947062 4.864009 46 H 4.570772 5.310953 6.255420 4.579337 3.716539 47 H 8.305818 8.711436 10.422766 8.680779 6.876344 48 H 7.048976 7.594139 8.615210 6.951241 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781767 4.309116 6.827453 4.543665 4.997737 22 C 6.662611 7.301203 1.373788 8.015462 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912167 4.342335 7.250507 5.585152 5.076780 26 C 9.127193 9.158420 2.511253 10.494128 10.525072 27 C 8.140916 7.606743 2.482740 9.439743 8.975051 28 C 10.326636 10.156585 3.780623 11.685508 11.535635 29 C 9.462360 8.776063 3.762772 10.744382 10.134193 30 C 10.482946 9.991074 4.273865 11.805229 11.364143 31 C 11.829586 11.210148 5.702428 13.137347 12.573376 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846315 4.098241 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636722 4.297045 5.490399 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102332 4.405329 5.371421 43 H 7.581391 8.341026 2.220567 8.923284 9.593641 44 H 5.798489 4.892560 7.953097 6.368141 5.533621 45 H 9.240635 9.541331 2.745902 10.611857 10.883753 46 H 7.391009 6.660420 2.670817 8.642631 8.014221 47 H 11.251044 11.180439 4.655795 12.619615 12.559107 48 H 9.810336 8.867571 4.630082 11.036505 10.190931 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077952 8.854755 0.000000 24 C 7.822920 2.538639 9.811935 0.000000 25 C 2.090977 7.663039 5.632901 7.946353 0.000000 26 C 8.830620 3.025701 11.106252 1.403773 9.025258 27 C 8.031133 3.778099 9.783549 1.403212 7.805902 28 C 9.876358 4.409679 12.213742 2.425948 9.857838 29 C 9.165609 4.960028 11.018950 2.426825 8.749891 30 C 10.033514 5.219238 12.179920 2.803774 9.736805 31 C 11.262221 6.624175 13.451626 4.232355 10.816421 32 H 4.950275 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824954 6.132055 4.663241 3.871271 34 H 2.646829 4.614795 5.108141 6.064811 4.137726 35 H 6.410500 4.871162 5.727890 4.901402 6.527615 36 H 6.153627 5.781471 4.316404 6.398546 6.582248 37 H 7.009700 4.633992 5.933046 5.355798 7.593166 38 H 3.677172 5.671233 5.124639 5.634728 3.139007 39 H 4.687874 7.285993 3.372942 7.434723 4.277022 40 H 5.057937 8.515102 2.162728 9.989812 6.336207 41 H 5.779428 9.439991 2.145514 9.850581 5.539735 42 H 1.081145 6.945165 5.175636 8.212566 3.150593 43 H 7.615044 1.080595 9.826141 2.948869 8.471595 44 H 3.136721 8.480726 6.223405 8.507930 1.081489 45 H 8.950132 2.727992 11.343144 2.165823 9.370868 46 H 7.464109 4.044414 8.887677 2.147325 7.138261 47 H 10.706977 5.068362 13.198925 3.408810 10.747296 48 H 9.519519 5.902181 11.178853 3.409979 8.883797 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078479 7.520792 8.394485 33 H 5.709247 5.018280 6.821868 6.252980 7.061951 34 H 7.066410 6.556481 8.293549 7.862321 8.651155 35 H 6.254630 4.670131 7.192390 5.859880 7.028214 36 H 7.706298 6.351233 8.763602 7.593653 8.719453 37 H 6.540820 5.517281 7.632642 6.772085 7.738320 38 H 6.935336 5.327450 7.797727 6.402711 7.570104 39 H 8.812968 7.053328 9.703387 8.130310 9.404405 40 H 11.149508 10.261407 12.389633 11.593492 12.598818 41 H 11.224028 9.516276 12.161630 10.597851 11.881636 42 H 9.152938 8.578578 10.278493 9.768775 10.564588 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584297 8.219620 10.304742 9.043071 10.060159 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381646 3.252018 0.000000 34 H 10.014253 2.606447 1.778893 0.000000 35 H 8.269183 3.059450 4.266032 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527125 1.776036 37 H 9.046015 2.473907 4.854754 4.877652 1.774137 38 H 8.739866 4.034339 2.600869 3.460905 3.492481 39 H 10.554831 4.319098 4.530184 4.581186 3.546100 40 H 13.957621 4.494127 6.149624 4.650798 6.438538 41 H 13.028022 5.806059 6.602122 6.116136 5.556534 42 H 11.839132 4.914937 3.580438 2.546761 6.846245 43 H 6.635086 5.143173 4.667332 5.397661 5.926734 44 H 11.043188 6.969127 4.766307 5.189946 7.122161 45 H 4.580846 6.844876 5.869311 7.053035 6.735463 46 H 4.596604 5.573738 4.579943 6.083589 3.784426 47 H 2.676157 8.956406 7.686161 9.113820 8.221001 48 H 2.676175 8.048880 6.773270 8.408195 6.060856 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412314 0.000000 40 H 4.931734 6.133109 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420214 7.187041 4.508470 5.357816 4.701335 43 H 6.815380 5.592315 6.667695 8.347307 9.354729 44 H 7.266266 8.338895 3.663048 4.661384 7.154444 45 H 8.031110 6.780941 7.434404 9.307907 11.178496 46 H 5.501855 4.871561 4.463183 6.051697 9.516075 47 H 9.757557 8.561744 8.811065 10.753980 13.285794 48 H 7.827110 7.163604 6.518346 8.116616 11.943080 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610412 0.000000 44 H 5.807391 4.167790 9.291551 0.000000 45 H 11.655225 9.150261 2.249893 10.011675 0.000000 46 H 8.507541 8.072176 4.798738 7.528721 4.298429 47 H 13.207476 11.062029 4.700783 11.199782 2.451540 48 H 10.549799 10.209409 6.348171 9.062063 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360526719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2500. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000464 -0.000003148 -0.000002103 2 9 0.000000319 -0.000002334 -0.000000744 3 9 -0.000000135 0.000001411 -0.000000196 4 8 -0.000000200 0.000001475 0.000000605 5 7 0.000000061 -0.000001052 0.000002892 6 7 0.000000111 -0.000000227 -0.000001379 7 7 -0.000000200 0.000000388 0.000003752 8 7 -0.000000058 -0.000001103 0.000005234 9 7 -0.000000277 0.000002458 -0.000000042 10 6 0.000000009 0.000000093 0.000000066 11 6 0.000000125 -0.000000397 -0.000001671 12 6 0.000000115 -0.000001355 0.000001312 13 6 -0.000000027 0.000000420 0.000000023 14 6 -0.000000020 0.000001088 -0.000002859 15 6 0.000000169 -0.000001066 -0.000001650 16 6 0.000000084 -0.000000792 -0.000000387 17 6 -0.000000292 0.000001986 0.000000295 18 6 0.000000202 -0.000001198 -0.000001465 19 6 0.000000070 -0.000000488 -0.000000500 20 6 -0.000000297 0.000002336 0.000000296 21 6 0.000000027 -0.000001836 0.000003870 22 6 0.000000422 -0.000002808 -0.000001866 23 6 -0.000000138 0.000001090 -0.000000150 24 6 0.000000106 -0.000000438 -0.000001172 25 6 -0.000000238 0.000000216 0.000005185 26 6 0.000000223 -0.000001347 -0.000001306 27 6 -0.000000124 0.000001230 -0.000000717 28 6 0.000000120 -0.000000614 -0.000001021 29 6 -0.000000206 0.000001997 -0.000000448 30 6 -0.000000091 0.000001064 -0.000000577 31 6 -0.000000276 0.000001804 -0.000000251 32 1 0.000000239 -0.000001353 -0.000002126 33 1 0.000000135 -0.000001503 0.000001435 34 1 0.000000264 -0.000002519 0.000000897 35 1 -0.000000153 0.000002076 -0.000002448 36 1 -0.000000081 0.000001575 -0.000002912 37 1 0.000000072 0.000000723 -0.000004103 38 1 -0.000000270 0.000001541 0.000001823 39 1 -0.000000375 0.000002945 0.000000657 40 1 0.000000212 -0.000001463 -0.000000812 41 1 -0.000000451 0.000003563 0.000000548 42 1 0.000000228 -0.000003054 0.000003472 43 1 0.000000541 -0.000003807 -0.000002034 44 1 -0.000000381 0.000001178 0.000006098 45 1 0.000000375 -0.000002652 -0.000001634 46 1 -0.000000212 0.000001944 -0.000000655 47 1 0.000000203 -0.000001331 -0.000001114 48 1 -0.000000393 0.000003283 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000069 RMS 0.000000016 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= -4.00D-11 DEPred=-1.80D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-6.24860306D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66214 0.33786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 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1.89056 A36 1.98166 -0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 -0.00000 0.00000 0.00000 2.10797 A38 2.19319 0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 -0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 -0.00000 0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 0.00000 2.20561 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 0.00000 0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 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2.11086 A73 2.07391 0.00000 -0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 -0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A81 2.09190 0.00000 -0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 -0.00000 0.00000 0.00000 3.14152 A85 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 D1 0.00707 -0.00000 -0.00000 0.00000 0.00000 0.00707 D2 3.12090 -0.00000 -0.00000 0.00000 -0.00000 3.12090 D3 -0.00374 0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14008 0.00000 -0.00000 -0.00000 -0.00000 3.14008 D5 -2.80442 -0.00000 -0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 0.00000 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-0.00000 -0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11644 0.00000 0.00001 0.00000 0.00001 -3.11643 D90 0.02552 0.00000 0.00001 0.00000 0.00001 0.02553 D91 0.02439 0.00000 0.00001 0.00000 0.00001 0.02440 D92 -3.11684 0.00000 0.00001 0.00000 0.00001 -3.11682 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.181159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715031 2.562901 2 9 0 -3.569146 -1.141907 1.732307 3 9 0 -7.010466 -1.112029 -1.437635 4 8 0 -0.873478 0.289545 -1.258814 5 7 0 -2.130171 2.040752 0.730057 6 7 0 1.550135 -1.017924 0.230141 7 7 0 -1.822781 2.742873 -0.383010 8 7 0 -3.484084 3.761735 0.750059 9 7 0 8.660254 0.931215 -1.670435 10 6 0 -1.561193 -0.210089 -0.138941 11 6 0 -0.886809 -1.562548 0.256357 12 6 0 -1.437749 0.801623 1.025193 13 6 0 -3.038174 -0.457743 -0.476161 14 6 0 -0.805403 -2.514181 -0.940395 15 6 0 0.478309 -1.383651 0.866431 16 6 0 -3.968969 -0.907084 0.462160 17 6 0 -3.519360 -0.243070 -1.770075 18 6 0 2.652042 -0.968849 1.055477 19 6 0 -5.304213 -1.134364 0.171250 20 6 0 -4.851052 -0.457108 -2.113412 21 6 0 -3.121554 2.659955 1.389460 22 6 0 2.404127 -1.316488 2.361225 23 6 0 -5.722501 -0.899728 -1.130326 24 6 0 3.948669 -0.565585 0.491673 25 6 0 -2.665009 3.762551 -0.327524 26 6 0 5.114074 -0.524542 1.273162 27 6 0 4.033045 -0.210010 -0.863115 28 6 0 6.325895 -0.140868 0.723263 29 6 0 5.239923 0.175302 -1.424894 30 6 0 6.396344 0.212335 -0.632995 31 6 0 7.644092 0.608532 -1.204832 32 1 0 -1.527237 -2.012062 1.021182 33 1 0 -0.379696 1.026515 1.181844 34 1 0 -1.858876 0.401610 1.947338 35 1 0 -0.152150 -2.101152 -1.710380 36 1 0 -1.796910 -2.678386 -1.369985 37 1 0 -0.404148 -3.480194 -0.623042 38 1 0 -1.071874 1.244856 -1.315702 39 1 0 -2.815574 0.094699 -2.522314 40 1 0 -5.989141 -1.481734 0.935483 41 1 0 -5.210964 -0.286971 -3.121831 42 1 0 -3.534990 2.283527 2.314796 43 1 0 3.087242 -1.361423 3.197299 44 1 0 -2.679246 4.528702 -1.090695 45 1 0 5.081656 -0.795597 2.323127 46 1 0 3.134217 -0.240199 -1.468377 47 1 0 7.219902 -0.113364 1.336967 48 1 0 5.293179 0.448371 -2.473482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611300 4.273463 6.297539 0.000000 5 N 5.076291 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336563 8.722053 3.130553 4.811451 7 N 5.931083 4.755614 6.548632 2.772549 1.351436 8 N 7.156868 5.001774 6.401168 4.786119 2.189809 9 N 9.352730 12.862142 15.805078 9.564163 11.109757 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090356 6.369596 2.392941 3.841109 12 C 3.672943 2.969877 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082247 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484636 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.400999 5.659784 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959640 3.843440 6.110971 4.205478 1.342037 22 C 1.712012 6.008828 10.154196 5.140693 5.872957 23 C 7.497744 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641261 11.141071 5.200823 6.618316 25 C 7.073215 5.395746 6.623963 4.017295 2.090244 26 C 4.702502 8.717239 12.437766 6.551673 7.704205 27 C 4.977128 8.086900 11.095172 4.947737 6.751989 28 C 6.077594 9.996604 13.545153 7.479630 8.732958 29 C 6.294650 9.450009 12.317849 6.116724 7.902025 30 C 6.767109 10.331487 13.496071 7.297118 8.826238 31 C 8.191692 11.722948 14.757052 8.523712 10.066343 32 H 2.767193 2.330721 6.076318 3.305023 4.107747 33 H 3.271513 3.895851 7.443262 2.596875 2.072908 34 H 3.416530 2.313808 6.347285 3.356036 2.059651 35 H 4.384796 4.944503 6.934642 2.537648 5.198430 36 H 4.784305 3.889191 5.444191 3.110257 5.176051 37 H 3.821171 4.586117 7.065070 3.851676 5.940613 38 H 5.208536 4.606882 6.390356 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841436 5.228935 41 H 8.360947 5.195106 2.599123 4.755732 5.454047 42 H 5.867133 3.474774 6.139175 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186271 6.699513 44 H 8.006395 6.396644 7.120230 4.610804 3.131536 45 H 4.433270 8.677867 12.667394 7.033595 7.911586 46 H 4.909593 7.482816 10.182123 4.047983 6.144072 47 H 6.775665 10.845171 14.532691 8.509008 9.614178 48 H 7.118506 9.937728 12.445381 6.287154 8.240416 6 7 8 9 10 6 N 0.000000 7 N 5.088821 0.000000 8 N 6.961236 2.254297 0.000000 9 N 7.613483 10.716043 12.702581 0.000000 10 C 3.235611 2.974555 4.501468 10.398366 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587521 2.428937 3.609078 10.452409 1.547258 13 C 4.676028 3.424879 4.416610 11.840975 1.535096 14 C 3.026136 5.383526 7.029942 10.099623 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525090 4.317710 4.702751 12.939264 2.577695 17 C 5.504638 3.703807 4.731890 12.236497 2.548745 18 C 1.377602 5.989170 7.753950 6.865817 4.444514 19 C 6.855589 5.240280 5.255442 14.236037 3.867906 20 C 6.839733 4.733349 5.278892 13.589667 3.844831 21 C 6.057679 2.198939 1.324455 12.294815 3.606645 22 C 2.315159 6.471165 7.940732 7.774675 4.816504 23 C 7.399734 5.388398 5.502326 14.508883 4.333005 24 C 2.454786 6.709739 8.604550 5.395753 5.557214 25 C 6.397762 1.323696 1.353540 11.750806 4.127450 26 C 3.746062 7.844670 9.621545 4.833155 6.830234 27 C 2.830685 6.575767 8.653572 4.833759 5.640915 28 C 4.880603 8.714397 10.557780 3.511179 7.934378 29 C 4.216334 7.586813 9.679939 3.511461 6.932343 30 C 5.073882 8.603495 10.589331 2.591979 7.984042 31 C 6.468448 9.739223 11.730327 1.163398 9.302877 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968116 2.734436 4.159938 9.479729 2.160925 34 H 4.072492 3.303534 3.919849 11.136465 2.194391 35 H 2.799425 5.293155 7.178369 9.319619 2.833892 36 H 4.064510 5.510430 6.986866 11.066696 2.768307 37 H 3.257286 6.387229 7.988551 10.135133 3.502384 38 H 3.792721 1.917767 4.052259 9.743640 1.934182 39 H 5.279522 3.546136 4.960088 11.537768 2.710504 40 H 7.586389 6.078180 5.814091 15.073748 4.730559 41 H 7.581719 5.306683 5.862223 14.000043 4.714273 42 H 6.411229 3.228129 2.153159 12.900961 4.016817 43 H 3.359273 7.332952 8.684357 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910595 4.961050 45 H 4.111163 8.216763 9.829330 5.633541 7.108589 46 H 2.449313 5.886303 8.046045 5.652444 4.880080 47 H 5.847183 9.637765 11.398955 3.494314 8.904790 48 H 4.844582 7.763485 9.920178 3.495027 7.270905 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.585999 6.197325 4.757757 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582777 7.054382 5.333765 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689289 8.338089 6.625610 4.732210 27 C 5.223747 5.875261 7.086130 5.359641 4.123701 28 C 7.366293 7.826470 9.445889 7.697779 5.979906 29 C 6.586620 7.140484 8.356299 6.634307 5.509399 30 C 7.548872 8.029313 9.459583 7.706721 6.310197 31 C 8.923279 9.353616 10.760051 9.011949 7.720581 32 H 1.094152 2.815110 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133361 35 H 2.167458 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608565 6.468562 41 H 5.633611 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626058 43 H 4.947996 5.465561 7.199421 5.796727 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362572 6.836548 8.595452 6.947055 4.864009 46 H 4.570772 5.310947 6.255415 4.579342 3.716538 47 H 8.305817 8.711448 10.422770 8.680773 6.876344 48 H 7.048976 7.594136 8.615206 6.951243 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827457 4.543665 4.997735 22 C 6.662613 7.301202 1.373788 8.015464 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809672 1.470285 9.275883 9.177872 25 C 4.912169 4.342335 7.250508 5.585155 5.076781 26 C 9.127197 9.158422 2.511253 10.494131 10.525073 27 C 8.140914 7.606739 2.482740 9.439741 8.975047 28 C 10.326640 10.156585 3.780624 11.685511 11.535635 29 C 9.462358 8.776060 3.762772 10.744380 10.134189 30 C 10.482947 9.991072 4.273865 11.805229 11.364141 31 C 11.829587 11.210146 5.702428 13.137346 12.573374 32 H 2.737798 3.858626 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631650 5.471888 5.749163 34 H 2.893255 4.122133 4.798120 4.169418 5.116660 35 H 4.551246 3.846315 4.098240 5.569467 4.994497 36 H 3.348449 3.009596 5.347762 4.130446 3.848967 37 H 4.528411 4.636723 4.297043 5.490397 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102338 4.405328 5.371417 43 H 7.581393 8.341025 2.220567 8.923286 9.593641 44 H 5.798492 4.892561 7.953097 6.368145 5.533623 45 H 9.240640 9.541334 2.745902 10.611862 10.883756 46 H 7.391005 6.660414 2.670817 8.642627 8.014215 47 H 11.251049 11.180441 4.655795 12.619619 12.559108 48 H 9.810333 8.867565 4.630082 11.036502 10.190926 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077951 8.854756 0.000000 24 C 7.822926 2.538639 9.811935 0.000000 25 C 2.090977 7.663037 5.632903 7.946356 0.000000 26 C 8.830634 3.025701 11.106254 1.403773 9.025269 27 C 8.031131 3.778099 9.783547 1.403212 7.805896 28 C 9.876372 4.409679 12.213743 2.425948 9.857849 29 C 9.165609 4.960028 11.018947 2.426825 8.749887 30 C 10.033521 5.219238 12.179919 2.803774 9.736809 31 C 11.262229 6.624175 13.451624 4.232355 10.816425 32 H 4.950274 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824954 6.132055 4.663246 3.871271 34 H 2.646829 4.614798 5.108140 6.064817 4.137726 35 H 6.410500 4.871162 5.727887 4.901400 6.527616 36 H 6.153625 5.781471 4.316402 6.398545 6.582248 37 H 7.009699 4.633992 5.933045 5.355796 7.593167 38 H 3.677171 5.671230 5.124640 5.634727 3.139007 39 H 4.687871 7.285992 3.372942 7.434721 4.277021 40 H 5.057938 8.515104 2.162728 9.989813 6.336211 41 H 5.779425 9.439990 2.145514 9.850580 5.539736 42 H 1.081145 6.945169 5.175633 8.212574 3.150593 43 H 7.615045 1.080595 9.826142 2.948869 8.471592 44 H 3.136721 8.480724 6.223409 8.507932 1.081489 45 H 8.950152 2.727992 11.343147 2.165823 9.370885 46 H 7.464100 4.044413 8.887671 2.147325 7.138247 47 H 10.706995 5.068362 13.198928 3.408810 10.747311 48 H 9.519514 5.902180 11.178848 3.409979 8.883787 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709258 5.018280 6.821879 6.252981 7.061958 34 H 7.066420 6.556482 8.293559 7.862323 8.651162 35 H 6.254625 4.670132 7.192385 5.859880 7.028211 36 H 7.706294 6.351233 8.763598 7.593653 8.719451 37 H 6.540813 5.517283 7.632635 6.772086 7.738317 38 H 6.935340 5.327445 7.797730 6.402707 7.570104 39 H 8.812969 7.053323 9.703387 8.130305 9.404403 40 H 11.149512 10.261405 12.389636 11.593491 12.598818 41 H 11.224028 9.516272 12.161629 10.597846 11.881633 42 H 9.152954 8.578578 10.278508 9.768777 10.564597 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584306 8.219613 10.304751 9.043065 10.060162 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381653 3.252017 0.000000 34 H 10.014259 2.606446 1.778893 0.000000 35 H 8.269180 3.059450 4.266033 4.749277 0.000000 36 H 9.998180 2.496876 4.716632 4.527124 1.776036 37 H 9.046011 2.473907 4.854754 4.877652 1.774137 38 H 8.739866 4.034339 2.600868 3.460905 3.492482 39 H 10.554828 4.319099 4.530184 4.581185 3.546101 40 H 13.957621 4.494127 6.149624 4.650798 6.438535 41 H 13.028019 5.806060 6.602122 6.116135 5.556532 42 H 11.839141 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667330 5.397663 5.926734 44 H 11.043191 6.969127 4.766306 5.189946 7.122162 45 H 4.580846 6.844875 5.869326 7.053049 6.735457 46 H 4.596604 5.573738 4.579937 6.083585 3.784431 47 H 2.676157 8.956406 7.686174 9.113833 8.220996 48 H 2.676175 8.048880 6.773269 8.408194 6.060858 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711908 2.412315 0.000000 40 H 4.931730 6.133106 6.056536 4.951063 0.000000 41 H 4.521460 6.288569 4.768717 2.498597 4.300559 42 H 6.420211 7.187040 4.508469 5.357812 4.701334 43 H 6.815380 5.592316 6.667692 8.347305 9.354732 44 H 7.266267 8.338896 3.663048 4.661383 7.154448 45 H 8.031104 6.780930 7.434411 9.307909 11.178501 46 H 5.501858 4.871569 4.463171 6.051690 9.516071 47 H 9.757552 8.561735 8.811070 10.753982 13.285798 48 H 7.827111 7.163608 6.518339 8.116609 11.943077 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485517 7.610416 0.000000 44 H 5.807393 4.167790 9.291547 0.000000 45 H 11.655226 9.150282 2.249894 10.011691 0.000000 46 H 8.507535 8.072169 4.798738 7.528705 4.298429 47 H 13.207477 11.062049 4.700783 11.199797 2.451540 48 H 10.549792 10.209406 6.348171 9.062051 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623071 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359778753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003100 -0.000002108 2 9 0.000000347 -0.000002342 -0.000000667 3 9 -0.000000048 0.000001427 -0.000000171 4 8 -0.000000183 0.000001423 0.000000569 5 7 0.000000214 -0.000001238 0.000002941 6 7 0.000000147 -0.000000185 -0.000001394 7 7 -0.000000179 0.000000572 0.000003443 8 7 0.000000148 -0.000001243 0.000005063 9 7 -0.000000241 0.000002468 -0.000000054 10 6 0.000000118 0.000000041 0.000000069 11 6 0.000000134 -0.000000379 -0.000001709 12 6 0.000000162 -0.000001519 0.000001318 13 6 0.000000118 0.000000480 0.000000057 14 6 -0.000000018 0.000001098 -0.000002847 15 6 0.000000126 -0.000001121 -0.000001612 16 6 -0.000000072 -0.000000849 -0.000000278 17 6 -0.000000428 0.000001999 0.000000094 18 6 0.000000263 -0.000001183 -0.000001373 19 6 -0.000000019 -0.000000472 -0.000000630 20 6 -0.000000359 0.000002305 0.000000375 21 6 -0.000000295 -0.000001471 0.000003939 22 6 0.000000407 -0.000002839 -0.000001949 23 6 -0.000000095 0.000001103 -0.000000149 24 6 0.000000084 -0.000000454 -0.000001130 25 6 -0.000000380 0.000000225 0.000005437 26 6 0.000000195 -0.000001331 -0.000001335 27 6 -0.000000130 0.000001215 -0.000000732 28 6 0.000000089 -0.000000582 -0.000001080 29 6 -0.000000144 0.000001980 -0.000000430 30 6 0.000000006 0.000001090 -0.000000578 31 6 -0.000000400 0.000001767 -0.000000208 32 1 0.000000219 -0.000001363 -0.000002110 33 1 0.000000161 -0.000001474 0.000001429 34 1 0.000000226 -0.000002530 0.000000941 35 1 -0.000000151 0.000002083 -0.000002452 36 1 -0.000000108 0.000001571 -0.000002922 37 1 0.000000072 0.000000728 -0.000004103 38 1 -0.000000298 0.000001600 0.000001842 39 1 -0.000000344 0.000002948 0.000000649 40 1 0.000000242 -0.000001456 -0.000000807 41 1 -0.000000424 0.000003565 0.000000569 42 1 0.000000243 -0.000003104 0.000003519 43 1 0.000000525 -0.000003818 -0.000002037 44 1 -0.000000362 0.000001119 0.000006120 45 1 0.000000386 -0.000002628 -0.000001615 46 1 -0.000000217 0.000001924 -0.000000662 47 1 0.000000180 -0.000001315 -0.000001099 48 1 -0.000000405 0.000003265 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006120 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000362 RMS 0.000000053 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= 5.64D-11 DEPred=-2.18D-12 R=-2.59D+01 Trust test=-2.59D+01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.18824398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53200 0.46800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65178 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 -0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 -0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 -0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 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3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000009 0.000004 NO Predicted change in Energy=-2.749837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715048 2.562895 2 9 0 -3.569143 -1.141900 1.732311 3 9 0 -7.010471 -1.112019 -1.437622 4 8 0 -0.873479 0.289537 -1.258821 5 7 0 -2.130162 2.040751 0.730052 6 7 0 1.550133 -1.017927 0.230139 7 7 0 -1.822776 2.742868 -0.383019 8 7 0 -3.484071 3.761737 0.750056 9 7 0 8.660248 0.931237 -1.670424 10 6 0 -1.561192 -0.210093 -0.138946 11 6 0 -0.886810 -1.562553 0.256353 12 6 0 -1.437742 0.801620 1.025187 13 6 0 -3.038174 -0.457744 -0.476160 14 6 0 -0.805407 -2.514186 -0.940399 15 6 0 0.478307 -1.383659 0.866427 16 6 0 -3.968968 -0.907079 0.462165 17 6 0 -3.519363 -0.243073 -1.770074 18 6 0 2.652041 -0.968855 1.055476 19 6 0 -5.304214 -1.134355 0.171259 20 6 0 -4.851057 -0.457107 -2.113407 21 6 0 -3.121540 2.659958 1.389458 22 6 0 2.404126 -1.316503 2.361221 23 6 0 -5.722505 -0.899721 -1.130317 24 6 0 3.948667 -0.565586 0.491674 25 6 0 -2.665001 3.762549 -0.327531 26 6 0 5.114069 -0.524537 1.273166 27 6 0 4.033043 -0.210011 -0.863114 28 6 0 6.325890 -0.140857 0.723269 29 6 0 5.239921 0.175307 -1.424891 30 6 0 6.396340 0.212345 -0.632989 31 6 0 7.644087 0.608549 -1.204823 32 1 0 -1.527239 -2.012066 1.021178 33 1 0 -0.379688 1.026510 1.181834 34 1 0 -1.858867 0.401610 1.947334 35 1 0 -0.152152 -2.101159 -1.710384 36 1 0 -1.796913 -2.678389 -1.369989 37 1 0 -0.404153 -3.480200 -0.623047 38 1 0 -1.071874 1.244849 -1.315710 39 1 0 -2.815579 0.094692 -2.522316 40 1 0 -5.989141 -1.481720 0.935494 41 1 0 -5.210971 -0.286972 -3.121825 42 1 0 -3.534973 2.283533 2.314797 43 1 0 3.087241 -1.361443 3.197295 44 1 0 -2.679241 4.528697 -1.090704 45 1 0 5.081651 -0.795591 2.323131 46 1 0 3.134217 -0.240204 -1.468378 47 1 0 7.219895 -0.113349 1.336976 48 1 0 5.293178 0.448376 -2.473478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436839 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076297 3.633793 6.201305 2.932851 0.000000 6 N 2.562360 5.336560 8.722054 3.130553 4.811444 7 N 5.931092 4.755611 6.548628 2.772548 1.351437 8 N 7.156874 5.001771 6.401166 4.786120 2.189809 9 N 9.352730 12.862135 15.805080 9.564160 11.109737 10 C 3.861729 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841109 12 C 3.672948 2.969876 6.386138 2.407761 1.449826 13 C 5.017730 2.372202 4.139037 2.420101 2.919231 14 C 3.916040 4.082253 6.380919 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229517 1.352136 3.591926 3.738413 3.484634 17 C 6.259459 3.616222 3.612952 2.746954 3.660104 18 C 2.538015 6.260286 9.979988 4.401001 5.659778 19 C 6.536643 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959644 3.843438 6.110972 4.205479 1.342037 22 C 1.712012 6.008823 10.154194 5.140697 5.872957 23 C 7.497742 3.590300 1.341031 4.994386 5.001228 24 C 3.979155 7.641255 11.141071 5.200823 6.618306 25 C 7.073223 5.395742 6.623959 4.017295 2.090244 26 C 4.702502 8.717232 12.437765 6.551673 7.704191 27 C 4.977128 8.086896 11.095174 4.947737 6.751978 28 C 6.077594 9.996596 13.545152 7.479629 8.732942 29 C 6.294650 9.450004 12.317852 6.116723 7.902011 30 C 6.767109 10.331480 13.496072 7.297116 8.826221 31 C 8.191692 11.722941 14.757053 8.523709 10.066324 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271521 3.895850 7.443262 2.596874 2.072908 34 H 3.416532 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944507 6.934648 2.537647 5.198429 36 H 4.784303 3.889198 5.444196 3.110254 5.176052 37 H 3.821166 4.586122 7.065073 3.851675 5.940613 38 H 5.208544 4.606880 6.390354 0.977352 2.436919 39 H 6.469770 4.494315 4.497759 2.325109 3.851602 40 H 6.938147 2.570367 2.609880 5.841435 5.228932 41 H 8.360946 5.195107 2.599123 4.755732 5.454048 42 H 5.867134 3.474772 6.139178 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186276 6.699515 44 H 8.006403 6.396640 7.120224 4.610804 3.131536 45 H 4.433270 8.677859 12.667391 7.033595 7.911573 46 H 4.909593 7.482813 10.182127 4.047983 6.144065 47 H 6.775665 10.845163 14.532689 8.509006 9.614160 48 H 7.118506 9.937724 12.445385 6.287152 8.240402 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613483 10.716026 12.702557 0.000000 10 C 3.235608 2.974555 4.501468 10.398360 0.000000 11 C 2.497198 4.452132 5.944541 10.053745 1.562114 12 C 3.587513 2.428938 3.609079 10.452393 1.547258 13 C 4.676027 3.424877 4.416610 11.840972 1.535096 14 C 3.026140 5.383524 7.029942 10.099629 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525088 4.317706 4.702748 12.939260 2.577695 17 C 5.504638 3.703805 4.731892 12.236498 2.548745 18 C 1.377602 5.989168 7.753944 6.865817 4.444512 19 C 6.855588 5.240276 5.255439 14.236034 3.867907 20 C 6.839734 4.733347 5.278893 13.589669 3.844831 21 C 6.057671 2.198940 1.324455 12.294791 3.606646 22 C 2.315159 6.471170 7.940732 7.774675 4.816505 23 C 7.399735 5.388395 5.502325 14.508884 4.333005 24 C 2.454786 6.709732 8.604538 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750785 4.127450 26 C 3.746062 7.844661 9.621528 4.833155 6.830230 27 C 2.830685 6.575759 8.653560 4.833759 5.640912 28 C 4.880603 8.714385 10.557760 3.511179 7.934373 29 C 4.216334 7.586802 9.679923 3.511461 6.932339 30 C 5.073882 8.603482 10.589311 2.591979 7.984037 31 C 6.468448 9.739208 11.730304 1.163398 9.302872 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968106 2.734438 4.159939 9.479710 2.160925 34 H 4.072483 3.303534 3.919849 11.136447 2.194391 35 H 2.799428 5.293154 7.178370 9.319626 2.833892 36 H 4.064513 5.510427 6.986867 11.066702 2.768306 37 H 3.257292 6.387228 7.988551 10.135144 3.502384 38 H 3.792720 1.917766 4.052259 9.743633 1.934182 39 H 5.279523 3.546136 4.960092 11.537770 2.710504 40 H 7.586388 6.078176 5.814087 15.073745 4.730559 41 H 7.581721 5.306681 5.862226 14.000048 4.714273 42 H 6.411219 3.228129 2.153159 12.900935 4.016819 43 H 3.359273 7.332959 8.684359 7.746579 5.836440 44 H 7.099103 2.103220 2.150436 11.910576 4.961049 45 H 4.111164 8.216754 9.829313 5.633540 7.108586 46 H 2.449313 5.886297 8.046037 5.652444 4.880078 47 H 5.847183 9.637752 11.398932 3.494314 8.904785 48 H 4.844582 7.763473 9.920163 3.495027 7.270901 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922748 18 C 3.676213 4.456661 5.914870 4.280830 2.221017 19 C 4.438925 4.407584 2.451916 4.835181 5.829491 20 C 4.749003 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439053 22 C 3.914240 4.585998 6.197324 4.757756 2.438790 23 C 5.074066 5.089199 2.798017 5.178843 6.532324 24 C 4.942788 5.582767 7.054380 5.333769 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174297 6.689276 8.338086 6.625615 4.732210 27 C 5.223747 5.875251 7.086129 5.359645 4.123701 28 C 7.366293 7.826455 9.445885 7.697784 5.979906 29 C 6.586621 7.140472 8.356297 6.634312 5.509399 30 C 7.548872 8.029298 9.459581 7.706727 6.310197 31 C 8.923280 9.353600 10.760048 9.011956 7.720581 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190730 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951645 40 H 5.147966 5.092830 3.427755 5.608570 6.468561 41 H 5.633610 5.711392 3.427791 5.397046 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947996 5.465562 7.199420 5.796726 3.498567 44 H 6.490817 4.461997 5.036972 7.289448 6.982580 45 H 6.362572 6.836536 8.595448 6.947060 4.864009 46 H 4.570772 5.310939 6.255416 4.579344 3.716538 47 H 8.305817 8.711433 10.422766 8.680779 6.876344 48 H 7.048976 7.594124 8.615205 6.951248 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647826 6.826179 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781766 4.309117 6.827449 4.543665 4.997738 22 C 6.662610 7.301203 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809673 1.470285 9.275881 9.177873 25 C 4.912166 4.342335 7.250505 5.585151 5.076780 26 C 9.127192 9.158422 2.511253 10.494127 10.525073 27 C 8.140913 7.606742 2.482740 9.439741 8.975051 28 C 10.326635 10.156585 3.780623 11.685507 11.535636 29 C 9.462356 8.776062 3.762772 10.744380 10.134192 30 C 10.482943 9.991073 4.273865 11.805227 11.364143 31 C 11.829583 11.210147 5.702428 13.137344 12.573376 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122134 4.798111 4.169418 5.116660 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348455 3.009596 5.347764 4.130453 3.848968 37 H 4.528415 4.636723 4.297047 5.490401 5.579894 38 H 4.023031 2.900096 4.938679 5.077833 4.220805 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714916 4.803139 7.102327 4.405329 5.371422 43 H 7.581390 8.341026 2.220567 8.923283 9.593641 44 H 5.798488 4.892560 7.953096 6.368140 5.533621 45 H 9.240635 9.541334 2.745902 10.611857 10.883755 46 H 7.391005 6.660417 2.670817 8.642628 8.014219 47 H 11.251043 11.180441 4.655795 12.619614 12.559108 48 H 9.810332 8.867568 4.630082 11.036502 10.190930 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077952 8.854754 0.000000 24 C 7.822913 2.538639 9.811934 0.000000 25 C 2.090977 7.663041 5.632900 7.946348 0.000000 26 C 8.830617 3.025701 11.106252 1.403773 9.025257 27 C 8.031118 3.778099 9.783548 1.403212 7.805887 28 C 9.876351 4.409679 12.213741 2.425948 9.857833 29 C 9.165592 4.960028 11.018949 2.426825 8.749874 30 C 10.033501 5.219238 12.179919 2.803774 9.736793 31 C 11.262206 6.624175 13.451625 4.232355 10.816406 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824955 6.132055 4.663233 3.871271 34 H 2.646829 4.614793 5.108140 6.064805 4.137726 35 H 6.410500 4.871161 5.727893 4.901404 6.527615 36 H 6.153628 5.781470 4.316407 6.398548 6.582247 37 H 7.009701 4.633991 5.933048 5.355802 7.593166 38 H 3.677172 5.671236 5.124638 5.634726 3.139007 39 H 4.687875 7.285995 3.372942 7.434724 4.277023 40 H 5.057936 8.515100 2.162728 9.989810 6.336205 41 H 5.779428 9.439991 2.145514 9.850582 5.539735 42 H 1.081145 6.945164 5.175636 8.212558 3.150593 43 H 7.615044 1.080595 9.826140 2.948869 8.471598 44 H 3.136721 8.480729 6.223404 8.507925 1.081489 45 H 8.950134 2.727992 11.343144 2.165823 9.370873 46 H 7.464091 4.044413 8.887675 2.147325 7.138241 47 H 10.706973 5.068362 13.198925 3.408810 10.747294 48 H 9.519498 5.902180 11.178851 3.409979 8.883774 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141230 8.078479 7.520792 8.394485 33 H 5.709243 5.018266 6.821863 6.252965 7.061940 34 H 7.066406 6.556470 8.293543 7.862309 8.651146 35 H 6.254630 4.670136 7.192391 5.859885 7.028217 36 H 7.706298 6.351237 8.763603 7.593658 8.719456 37 H 6.540821 5.517289 7.632644 6.772094 7.738327 38 H 6.935337 5.327443 7.797726 6.402703 7.570099 39 H 8.812970 7.053327 9.703389 8.130309 9.404406 40 H 11.149507 10.261404 12.389631 11.593489 12.598815 41 H 11.224030 9.516276 12.161631 10.597851 11.881637 42 H 9.152933 8.578563 10.278485 9.768759 10.564575 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584296 8.219605 10.304738 9.043053 10.060147 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381634 3.252019 0.000000 34 H 10.014242 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266030 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527126 1.776036 37 H 9.046021 2.473907 4.854753 4.877653 1.774137 38 H 8.739860 4.034339 2.600869 3.460905 3.492481 39 H 10.554830 4.319096 4.530184 4.581186 3.546101 40 H 13.957618 4.494127 6.149623 4.650798 6.438541 41 H 13.028023 5.806057 6.602122 6.116136 5.556536 42 H 11.839116 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667334 5.397660 5.926733 44 H 11.043173 6.969127 4.766307 5.189946 7.122161 45 H 4.580846 6.844876 5.869313 7.053035 6.735462 46 H 4.596604 5.573738 4.579925 6.083576 3.784434 47 H 2.676157 8.956406 7.686157 9.113816 8.221002 48 H 2.676175 8.048881 6.773253 8.408181 6.060863 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133112 6.056534 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357818 4.701334 43 H 6.815379 5.592314 6.667699 8.347308 9.354727 44 H 7.266264 8.338895 3.663047 4.661384 7.154442 45 H 8.031109 6.780939 7.434409 9.307910 11.178495 46 H 5.501861 4.871573 4.463171 6.051694 9.516072 47 H 9.757557 8.561745 8.811066 10.753983 13.285792 48 H 7.827116 7.163615 6.518335 8.116613 11.943077 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610412 0.000000 44 H 5.807391 4.167790 9.291555 0.000000 45 H 11.655227 9.150261 2.249894 10.011681 0.000000 46 H 8.507540 8.072159 4.798738 7.528701 4.298429 47 H 13.207478 11.062023 4.700783 11.199782 2.451539 48 H 10.549798 10.209389 6.348171 9.062039 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362410314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3422 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 3.62D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003169 -0.000002108 2 9 0.000000286 -0.000002316 -0.000000827 3 9 -0.000000247 0.000001390 -0.000000228 4 8 -0.000000222 0.000001510 0.000000629 5 7 -0.000000141 -0.000000900 0.000002988 6 7 0.000000047 -0.000000263 -0.000001379 7 7 -0.000000185 0.000000216 0.000003976 8 7 -0.000000201 -0.000001063 0.000005408 9 7 -0.000000326 0.000002432 -0.000000025 10 6 -0.000000104 0.000000092 0.000000112 11 6 0.000000103 -0.000000396 -0.000001652 12 6 0.000000080 -0.000001249 0.000001328 13 6 -0.000000175 0.000000362 -0.000000022 14 6 -0.000000020 0.000001096 -0.000002864 15 6 0.000000228 -0.000001028 -0.000001673 16 6 0.000000240 -0.000000744 -0.000000511 17 6 -0.000000133 0.000001974 0.000000522 18 6 0.000000149 -0.000001209 -0.000001546 19 6 0.000000161 -0.000000504 -0.000000382 20 6 -0.000000242 0.000002371 0.000000214 21 6 0.000000314 -0.000002145 0.000003803 22 6 0.000000410 -0.000002796 -0.000001794 23 6 -0.000000163 0.000001078 -0.000000124 24 6 0.000000102 -0.000000425 -0.000001213 25 6 -0.000000149 0.000000283 0.000004945 26 6 0.000000240 -0.000001352 -0.000001247 27 6 -0.000000127 0.000001238 -0.000000752 28 6 0.000000135 -0.000000626 -0.000000944 29 6 -0.000000282 0.000001981 -0.000000480 30 6 -0.000000172 0.000001045 -0.000000584 31 6 -0.000000080 0.000001873 -0.000000329 32 1 0.000000269 -0.000001345 -0.000002149 33 1 0.000000097 -0.000001507 0.000001442 34 1 0.000000304 -0.000002489 0.000000842 35 1 -0.000000161 0.000002063 -0.000002445 36 1 -0.000000055 0.000001580 -0.000002902 37 1 0.000000073 0.000000718 -0.000004109 38 1 -0.000000224 0.000001517 0.000001765 39 1 -0.000000407 0.000002940 0.000000663 40 1 0.000000186 -0.000001473 -0.000000815 41 1 -0.000000478 0.000003566 0.000000518 42 1 0.000000243 -0.000003006 0.000003392 43 1 0.000000557 -0.000003804 -0.000002009 44 1 -0.000000392 0.000001242 0.000006057 45 1 0.000000376 -0.000002646 -0.000001631 46 1 -0.000000200 0.000001940 -0.000000640 47 1 0.000000220 -0.000001328 -0.000001104 48 1 -0.000000388 0.000003276 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001649 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 0.000000038 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= -3.23D-11 DEPred=-2.75D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 2.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.18109886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68295 0.31705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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-3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.484280D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715033 2.562899 2 9 0 -3.569146 -1.141906 1.732307 3 9 0 -7.010467 -1.112027 -1.437633 4 8 0 -0.873479 0.289544 -1.258815 5 7 0 -2.130170 2.040752 0.730057 6 7 0 1.550134 -1.017924 0.230140 7 7 0 -1.822781 2.742872 -0.383010 8 7 0 -3.484083 3.761734 0.750060 9 7 0 8.660254 0.931216 -1.670433 10 6 0 -1.561193 -0.210089 -0.138942 11 6 0 -0.886809 -1.562549 0.256355 12 6 0 -1.437748 0.801622 1.025192 13 6 0 -3.038174 -0.457743 -0.476161 14 6 0 -0.805404 -2.514181 -0.940397 15 6 0 0.478309 -1.383652 0.866429 16 6 0 -3.968969 -0.907083 0.462161 17 6 0 -3.519361 -0.243070 -1.770074 18 6 0 2.652042 -0.968850 1.055476 19 6 0 -5.304213 -1.134363 0.171251 20 6 0 -4.851053 -0.457107 -2.113411 21 6 0 -3.121552 2.659955 1.389461 22 6 0 2.404127 -1.316490 2.361224 23 6 0 -5.722502 -0.899727 -1.130325 24 6 0 3.948669 -0.565585 0.491673 25 6 0 -2.665008 3.762551 -0.327524 26 6 0 5.114072 -0.524537 1.273164 27 6 0 4.033046 -0.210014 -0.863116 28 6 0 6.325894 -0.140862 0.723265 29 6 0 5.239924 0.175298 -1.424895 30 6 0 6.396344 0.212335 -0.632994 31 6 0 7.644092 0.608533 -1.204831 32 1 0 -1.527237 -2.012063 1.021180 33 1 0 -0.379695 1.026514 1.181842 34 1 0 -1.858874 0.401609 1.947338 35 1 0 -0.152150 -2.101152 -1.710382 36 1 0 -1.796910 -2.678386 -1.369987 37 1 0 -0.404148 -3.480194 -0.623045 38 1 0 -1.071875 1.244855 -1.315703 39 1 0 -2.815575 0.094699 -2.522314 40 1 0 -5.989141 -1.481732 0.935484 41 1 0 -5.210966 -0.286970 -3.121830 42 1 0 -3.534988 2.283526 2.314797 43 1 0 3.087241 -1.361427 3.197298 44 1 0 -2.679247 4.528701 -1.090695 45 1 0 5.081653 -0.795589 2.323130 46 1 0 3.134219 -0.240206 -1.468379 47 1 0 7.219899 -0.113355 1.336971 48 1 0 5.293181 0.448364 -2.473483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076291 3.633795 6.201306 2.932851 0.000000 6 N 2.562360 5.336563 8.722054 3.130553 4.811450 7 N 5.931084 4.755613 6.548631 2.772549 1.351437 8 N 7.156868 5.001773 6.401167 4.786119 2.189809 9 N 9.352730 12.862142 15.805079 9.564164 11.109755 10 C 3.861727 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672943 2.969877 6.386138 2.407761 1.449826 13 C 5.017729 2.372201 4.139037 2.420101 2.919231 14 C 3.916042 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259458 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979989 4.401000 5.659783 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959640 3.843440 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140693 5.872957 23 C 7.497743 3.590300 1.341031 4.994387 5.001228 24 C 3.979155 7.641260 11.141071 5.200823 6.618315 25 C 7.073216 5.395745 6.623961 4.017295 2.090244 26 C 4.702502 8.717237 12.437765 6.551672 7.704201 27 C 4.977128 8.086900 11.095173 4.947739 6.751991 28 C 6.077594 9.996603 13.545153 7.479630 8.732955 29 C 6.294650 9.450009 12.317851 6.116726 7.902027 30 C 6.767109 10.331486 13.496072 7.297118 8.826236 31 C 8.191692 11.722948 14.757053 8.523712 10.066341 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271513 3.895851 7.443262 2.596875 2.072908 34 H 3.416530 2.313808 6.347285 3.356036 2.059651 35 H 4.384796 4.944504 6.934643 2.537648 5.198430 36 H 4.784305 3.889192 5.444192 3.110256 5.176051 37 H 3.821171 4.586118 7.065070 3.851675 5.940613 38 H 5.208537 4.606881 6.390355 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851600 40 H 6.938150 2.570367 2.609880 5.841436 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454047 42 H 5.867132 3.474773 6.139175 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186272 6.699513 44 H 8.006396 6.396643 7.120228 4.610804 3.131536 45 H 4.433270 8.677864 12.667393 7.033594 7.911580 46 H 4.909593 7.482817 10.182125 4.047986 6.144077 47 H 6.775665 10.845169 14.532690 8.509007 9.614172 48 H 7.118506 9.937729 12.445383 6.287156 8.240419 6 7 8 9 10 6 N 0.000000 7 N 5.088821 0.000000 8 N 6.961235 2.254297 0.000000 9 N 7.613483 10.716043 12.702580 0.000000 10 C 3.235611 2.974555 4.501468 10.398366 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587520 2.428937 3.609078 10.452408 1.547258 13 C 4.676028 3.424879 4.416610 11.840976 1.535096 14 C 3.026137 5.383525 7.029942 10.099623 2.553896 15 C 1.299012 4.887158 6.495313 8.873473 2.558826 16 C 5.525090 4.317709 4.702750 12.939264 2.577695 17 C 5.504638 3.703806 4.731890 12.236498 2.548745 18 C 1.377602 5.989170 7.753949 6.865817 4.444514 19 C 6.855589 5.240279 5.255441 14.236037 3.867907 20 C 6.839733 4.733348 5.278892 13.589668 3.844831 21 C 6.057678 2.198940 1.324455 12.294813 3.606645 22 C 2.315159 6.471166 7.940732 7.774675 4.816504 23 C 7.399735 5.388397 5.502325 14.508884 4.333005 24 C 2.454786 6.709738 8.604548 5.395753 5.557214 25 C 6.397762 1.323696 1.353540 11.750805 4.127450 26 C 3.746062 7.844667 9.621540 4.833155 6.830233 27 C 2.830685 6.575770 8.653574 4.833759 5.640916 28 C 4.880603 8.714394 10.557775 3.511179 7.934376 29 C 4.216334 7.586815 9.679941 3.511461 6.932344 30 C 5.073883 8.603494 10.589330 2.591979 7.984042 31 C 6.468448 9.739223 11.730326 1.163398 9.302877 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968115 2.734437 4.159938 9.479727 2.160925 34 H 4.072491 3.303534 3.919849 11.136463 2.194391 35 H 2.799425 5.293155 7.178369 9.319620 2.833892 36 H 4.064511 5.510429 6.986866 11.066696 2.768307 37 H 3.257287 6.387229 7.988551 10.135134 3.502384 38 H 3.792721 1.917767 4.052259 9.743641 1.934182 39 H 5.279522 3.546136 4.960089 11.537769 2.710504 40 H 7.586389 6.078179 5.814089 15.073748 4.730559 41 H 7.581720 5.306682 5.862223 14.000045 4.714273 42 H 6.411227 3.228129 2.153159 12.900958 4.016817 43 H 3.359273 7.332953 8.684357 7.746579 5.836439 44 H 7.099107 2.103221 2.150437 11.910595 4.961050 45 H 4.111163 8.216758 9.829322 5.633541 7.108587 46 H 2.449313 5.886309 8.046050 5.652444 4.880082 47 H 5.847183 9.637761 11.398948 3.494314 8.904788 48 H 4.844582 7.763489 9.920182 3.495027 7.270907 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.585998 6.197324 4.757757 2.438790 23 C 5.074066 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582776 7.054381 5.333766 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174296 6.689285 8.338088 6.625611 4.732210 27 C 5.223747 5.875262 7.086131 5.359641 4.123701 28 C 7.366293 7.826466 9.445888 7.697780 5.979906 29 C 6.586621 7.140485 8.356300 6.634307 5.509399 30 C 7.548872 8.029311 9.459584 7.706722 6.310197 31 C 8.923280 9.353614 10.760051 9.011950 7.720581 32 H 1.094152 2.815111 2.634553 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131077 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633611 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626057 43 H 4.947996 5.465561 7.199420 5.796727 3.498567 44 H 6.490817 4.461997 5.036974 7.289449 6.982579 45 H 6.362572 6.836543 8.595450 6.947058 4.864009 46 H 4.570772 5.310950 6.255418 4.579340 3.716539 47 H 8.305817 8.711443 10.422769 8.680775 6.876344 48 H 7.048976 7.594138 8.615207 6.951242 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827456 4.543665 4.997735 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925054 7.809672 1.470285 9.275883 9.177872 25 C 4.912168 4.342334 7.250508 5.585154 5.076780 26 C 9.127195 9.158421 2.511253 10.494130 10.525073 27 C 8.140915 7.606741 2.482740 9.439742 8.975049 28 C 10.326639 10.156585 3.780623 11.685510 11.535635 29 C 9.462359 8.776061 3.762772 10.744381 10.134191 30 C 10.482946 9.991073 4.273865 11.805229 11.364142 31 C 11.829587 11.210147 5.702428 13.137347 12.573375 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994498 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803135 7.102336 4.405328 5.371418 43 H 7.581392 8.341025 2.220567 8.923285 9.593641 44 H 5.798491 4.892561 7.953097 6.368143 5.533622 45 H 9.240638 9.541333 2.745902 10.611860 10.883755 46 H 7.391007 6.660416 2.670817 8.642629 8.014217 47 H 11.251047 11.180441 4.655795 12.619617 12.559108 48 H 9.810334 8.867568 4.630082 11.036503 10.190928 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822924 2.538639 9.811935 0.000000 25 C 2.090977 7.663038 5.632902 7.946355 0.000000 26 C 8.830629 3.025701 11.106253 1.403773 9.025266 27 C 8.031133 3.778099 9.783548 1.403212 7.805899 28 C 9.876367 4.409679 12.213742 2.425948 9.857845 29 C 9.165610 4.960028 11.018949 2.426825 8.749890 30 C 10.033519 5.219238 12.179919 2.803774 9.736809 31 C 11.262227 6.624175 13.451625 4.232355 10.816424 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824954 6.132055 4.663244 3.871271 34 H 2.646829 4.614796 5.108140 6.064815 4.137726 35 H 6.410500 4.871162 5.727889 4.901400 6.527616 36 H 6.153625 5.781471 4.316403 6.398545 6.582248 37 H 7.009700 4.633992 5.933046 5.355797 7.593166 38 H 3.677172 5.671231 5.124639 5.634728 3.139007 39 H 4.687872 7.285992 3.372942 7.434722 4.277021 40 H 5.057937 8.515103 2.162728 9.989813 6.336209 41 H 5.779425 9.439990 2.145514 9.850580 5.539735 42 H 1.081145 6.945168 5.175633 8.212572 3.150593 43 H 7.615044 1.080595 9.826142 2.948869 8.471593 44 H 3.136721 8.480724 6.223407 8.507932 1.081489 45 H 8.950145 2.727992 11.343146 2.165823 9.370879 46 H 7.464104 4.044414 8.887674 2.147325 7.138253 47 H 10.706989 5.068362 13.198927 3.408810 10.747306 48 H 9.519517 5.902180 11.178850 3.409979 8.883792 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141229 8.078478 7.520792 8.394485 33 H 5.709254 5.018281 6.821875 6.252981 7.061956 34 H 7.066416 6.556482 8.293555 7.862322 8.651160 35 H 6.254626 4.670131 7.192386 5.859880 7.028212 36 H 7.706295 6.351233 8.763599 7.593653 8.719452 37 H 6.540816 5.517282 7.632637 6.772085 7.738318 38 H 6.935338 5.327447 7.797729 6.402709 7.570104 39 H 8.812968 7.053325 9.703387 8.130307 9.404404 40 H 11.149511 10.261406 12.389635 11.593491 12.598818 41 H 11.224028 9.516273 12.161629 10.597848 11.881635 42 H 9.152948 8.578579 10.278503 9.768777 10.564594 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584303 8.219616 10.304748 9.043068 10.060161 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381651 3.252017 0.000000 34 H 10.014257 2.606447 1.778893 0.000000 35 H 8.269181 3.059450 4.266033 4.749277 0.000000 36 H 9.998181 2.496876 4.716632 4.527124 1.776036 37 H 9.046012 2.473907 4.854754 4.877652 1.774137 38 H 8.739867 4.034339 2.600869 3.460905 3.492482 39 H 10.554829 4.319099 4.530184 4.581185 3.546101 40 H 13.957621 4.494127 6.149624 4.650798 6.438537 41 H 13.028020 5.806060 6.602122 6.116136 5.556533 42 H 11.839138 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667330 5.397662 5.926734 44 H 11.043191 6.969127 4.766306 5.189946 7.122161 45 H 4.580846 6.844875 5.869321 7.053044 6.735459 46 H 4.596604 5.573738 4.579940 6.083587 3.784429 47 H 2.676157 8.956406 7.686170 9.113828 8.220998 48 H 2.676175 8.048880 6.773270 8.408195 6.060857 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412314 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521460 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357813 4.701334 43 H 6.815380 5.592316 6.667693 8.347306 9.354731 44 H 7.266266 8.338895 3.663047 4.661383 7.154446 45 H 8.031106 6.780934 7.434408 9.307908 11.178499 46 H 5.501857 4.871566 4.463176 6.051693 9.516073 47 H 9.757553 8.561738 8.811069 10.753981 13.285796 48 H 7.827110 7.163606 6.518343 8.116612 11.943078 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485517 7.610415 0.000000 44 H 5.807392 4.167790 9.291548 0.000000 45 H 11.655226 9.150275 2.249894 10.011685 0.000000 46 H 8.507537 8.072173 4.798738 7.528712 4.298429 47 H 13.207477 11.062042 4.700783 11.199792 2.451540 48 H 10.549795 10.209408 6.348171 9.062056 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623071 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360048633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3029 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3399 489. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000003134 -0.000002123 2 9 0.000000294 -0.000002319 -0.000000789 3 9 -0.000000261 0.000001396 -0.000000231 4 8 -0.000000219 0.000001540 0.000000613 5 7 -0.000000155 -0.000000840 0.000002989 6 7 -0.000000031 -0.000000242 -0.000001331 7 7 -0.000000251 0.000000149 0.000003979 8 7 -0.000000241 -0.000001045 0.000005409 9 7 -0.000000316 0.000002449 -0.000000023 10 6 -0.000000122 0.000000049 0.000000150 11 6 0.000000097 -0.000000359 -0.000001663 12 6 0.000000070 -0.000001256 0.000001322 13 6 -0.000000180 0.000000373 -0.000000045 14 6 -0.000000025 0.000001103 -0.000002856 15 6 0.000000265 -0.000001078 -0.000001716 16 6 0.000000267 -0.000000715 -0.000000544 17 6 -0.000000100 0.000001963 0.000000559 18 6 0.000000187 -0.000001183 -0.000001506 19 6 0.000000111 -0.000000502 -0.000000409 20 6 -0.000000248 0.000002371 0.000000194 21 6 0.000000410 -0.000002217 0.000003787 22 6 0.000000417 -0.000002851 -0.000001811 23 6 -0.000000132 0.000001076 -0.000000076 24 6 0.000000099 -0.000000433 -0.000001207 25 6 -0.000000100 0.000000341 0.000004915 26 6 0.000000263 -0.000001347 -0.000001271 27 6 -0.000000093 0.000001252 -0.000000803 28 6 0.000000130 -0.000000590 -0.000001072 29 6 -0.000000190 0.000001980 -0.000000402 30 6 -0.000000110 0.000001074 -0.000000594 31 6 -0.000000245 0.000001809 -0.000000264 32 1 0.000000276 -0.000001357 -0.000002146 33 1 0.000000096 -0.000001513 0.000001435 34 1 0.000000312 -0.000002490 0.000000837 35 1 -0.000000164 0.000002060 -0.000002439 36 1 -0.000000061 0.000001571 -0.000002910 37 1 0.000000077 0.000000715 -0.000004113 38 1 -0.000000231 0.000001497 0.000001786 39 1 -0.000000418 0.000002929 0.000000639 40 1 0.000000194 -0.000001463 -0.000000812 41 1 -0.000000476 0.000003564 0.000000515 42 1 0.000000236 -0.000002984 0.000003409 43 1 0.000000563 -0.000003816 -0.000001999 44 1 -0.000000409 0.000001239 0.000006062 45 1 0.000000383 -0.000002649 -0.000001603 46 1 -0.000000215 0.000001932 -0.000000635 47 1 0.000000192 -0.000001327 -0.000001099 48 1 -0.000000401 0.000003278 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006062 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000042 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= -1.05D-11 DEPred=-1.48D-12 R= 7.05D+00 Trust test= 7.05D+00 RLast= 1.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.54794012D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437111D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 3.12090 -0.00000 0.00000 -0.00001 -0.00001 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14008 -0.00000 0.00000 -0.00001 -0.00001 3.14007 D5 -2.80442 -0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 -0.00000 0.00000 -0.00000 -0.00000 -0.72516 D7 1.39733 0.00000 0.00000 -0.00000 -0.00000 1.39732 D8 3.11386 0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00001 0.00001 -0.98143 D11 1.10566 0.00000 0.00000 0.00000 0.00000 1.10567 D12 -3.11966 0.00000 0.00000 0.00001 0.00001 -3.11965 D13 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 D14 -2.06870 0.00000 0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01084 D16 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12051 0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13687 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00001 0.00001 -0.92394 D31 1.24704 0.00000 0.00000 0.00001 0.00001 1.24705 D32 -2.98836 0.00000 0.00000 0.00001 0.00001 -2.98836 D33 -2.99407 0.00000 0.00000 0.00001 0.00001 -2.99406 D34 -0.82308 0.00000 0.00000 0.00001 0.00001 -0.82307 D35 1.22470 0.00000 0.00000 0.00001 0.00001 1.22471 D36 1.17225 -0.00000 0.00000 0.00001 0.00001 1.17225 D37 -2.93995 -0.00000 0.00000 0.00001 0.00001 -2.93994 D38 -0.89217 -0.00000 0.00000 0.00001 0.00001 -0.89216 D39 1.15759 0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04745 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 -0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 -0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92808 0.00000 0.00000 0.00003 0.00003 1.92811 D64 -1.24484 0.00000 0.00000 0.00003 0.00003 -1.24482 D65 -2.17192 0.00000 0.00000 0.00003 0.00003 -2.17189 D66 0.93834 0.00000 0.00000 0.00003 0.00003 0.93837 D67 -0.10965 0.00000 0.00000 0.00003 0.00003 -0.10963 D68 3.00061 0.00000 0.00000 0.00003 0.00003 3.00064 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00788 0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D86 3.13915 0.00000 0.00000 0.00001 0.00001 3.13916 D87 -3.14083 -0.00000 0.00000 -0.00001 -0.00001 -3.14084 D88 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11643 0.00000 0.00000 0.00006 0.00006 -3.11637 D90 0.02553 0.00000 0.00000 0.00007 0.00007 0.02559 D91 0.02440 0.00000 0.00000 0.00007 0.00007 0.02447 D92 -3.11683 0.00000 0.00000 0.00007 0.00007 -3.11676 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 0.00001 0.00001 -3.14074 D102 0.00257 0.00000 0.00000 0.00001 0.00001 0.00258 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13939 -0.00000 0.00000 0.00001 0.00001 -3.13938 D105 3.14102 -0.00000 0.00000 -0.00001 -0.00001 3.14101 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 0.00000 -0.00001 -0.00001 3.13947 D112 -0.00126 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-9.589557D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715078 2.562900 2 9 0 -3.569141 -1.141868 1.732325 3 9 0 -7.010478 -1.112011 -1.437599 4 8 0 -0.873477 0.289507 -1.258835 5 7 0 -2.130139 2.040755 0.730020 6 7 0 1.550127 -1.017931 0.230150 7 7 0 -1.822757 2.742853 -0.383063 8 7 0 -3.484039 3.761748 0.750008 9 7 0 8.660222 0.931310 -1.670406 10 6 0 -1.561188 -0.210104 -0.138950 11 6 0 -0.886815 -1.562564 0.256362 12 6 0 -1.437726 0.801623 1.025168 13 6 0 -3.038173 -0.457749 -0.476157 14 6 0 -0.805417 -2.514211 -0.940379 15 6 0 0.478304 -1.383672 0.866435 16 6 0 -3.968968 -0.907063 0.462177 17 6 0 -3.519364 -0.243095 -1.770072 18 6 0 2.652037 -0.968870 1.055483 19 6 0 -5.304216 -1.134335 0.171278 20 6 0 -4.851060 -0.457126 -2.113399 21 6 0 -3.121509 2.659977 1.389424 22 6 0 2.404127 -1.316534 2.361225 23 6 0 -5.722509 -0.899718 -1.130300 24 6 0 3.948659 -0.565588 0.491682 25 6 0 -2.664975 3.762541 -0.327584 26 6 0 5.114081 -0.524625 1.273150 27 6 0 4.033013 -0.209912 -0.863080 28 6 0 6.325897 -0.140926 0.723255 29 6 0 5.239885 0.175426 -1.424855 30 6 0 6.396323 0.212381 -0.632977 31 6 0 7.644064 0.608605 -1.204809 32 1 0 -1.527247 -2.012065 1.021192 33 1 0 -0.379670 1.026507 1.181807 34 1 0 -1.858849 0.401628 1.947323 35 1 0 -0.152161 -2.101194 -1.710369 36 1 0 -1.796924 -2.678414 -1.369967 37 1 0 -0.404167 -3.480223 -0.623016 38 1 0 -1.071868 1.244819 -1.315737 39 1 0 -2.815579 0.094653 -2.522322 40 1 0 -5.989143 -1.481683 0.935521 41 1 0 -5.210976 -0.287004 -3.121819 42 1 0 -3.534938 2.283568 2.314771 43 1 0 3.087243 -1.361479 3.197298 44 1 0 -2.679215 4.528678 -1.090768 45 1 0 5.081683 -0.795767 2.323094 46 1 0 3.134171 -0.240040 -1.468326 47 1 0 7.219917 -0.113486 1.336943 48 1 0 5.293123 0.448575 -2.473422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611320 4.273462 6.297539 0.000000 5 N 5.076322 3.633790 6.201307 2.932851 0.000000 6 N 2.562360 5.336553 8.722052 3.130547 4.811423 7 N 5.931120 4.755605 6.548623 2.772547 1.351436 8 N 7.156900 5.001764 6.401166 4.786119 2.189808 9 N 9.352730 12.862113 15.805068 9.564137 11.109672 10 C 3.861742 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090360 6.369596 2.392941 3.841108 12 C 3.672971 2.969875 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139038 2.420101 2.919232 14 C 3.916029 4.082260 6.380923 2.822566 5.029198 15 C 1.749974 4.146088 7.839912 3.023841 4.306888 16 C 5.229521 1.352136 3.591926 3.738413 3.484633 17 C 6.259464 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260280 9.979987 4.401003 5.659768 19 C 6.536644 2.333969 2.345274 4.868676 4.524174 20 C 7.405260 4.111178 2.355560 4.136292 4.661314 21 C 5.959669 3.843433 6.110976 4.205478 1.342037 22 C 1.712012 6.008823 10.154194 5.140709 5.872971 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641245 11.141068 5.200817 6.618279 25 C 7.073251 5.395736 6.623955 4.017294 2.090245 26 C 4.702503 8.717235 12.437769 6.551688 7.704213 27 C 4.977126 8.086867 11.095158 4.947694 6.751882 28 C 6.077595 9.996594 13.545154 7.479635 8.732945 29 C 6.294649 9.449973 12.317835 6.116680 7.901911 30 C 6.767109 10.331462 13.496064 7.297098 8.826170 31 C 8.191692 11.722921 14.757043 8.523688 10.066264 32 H 2.767190 2.330726 6.076312 3.305022 4.107750 33 H 3.271552 3.895850 7.443263 2.596872 2.072909 34 H 3.416552 2.313806 6.347289 3.356036 2.059651 35 H 4.384786 4.944513 6.934652 2.537643 5.198427 36 H 4.784293 3.889209 5.444202 3.110251 5.176054 37 H 3.821146 4.586131 7.065077 3.851673 5.940613 38 H 5.208565 4.606878 6.390351 0.977352 2.436919 39 H 6.469777 4.494315 4.497759 2.325109 3.851606 40 H 6.938147 2.570366 2.609881 5.841435 5.228930 41 H 8.360948 5.195106 2.599123 4.755730 5.454052 42 H 5.867156 3.474770 6.139187 4.881631 2.131632 43 H 2.446142 6.819224 11.113436 6.186289 6.699532 44 H 8.006433 6.396633 7.120218 4.610803 3.131536 45 H 4.433273 8.677877 12.667405 7.033630 7.911644 46 H 4.909589 7.482771 10.182101 4.047907 6.143917 47 H 6.775666 10.845168 14.532696 8.509024 9.614190 48 H 7.118504 9.937683 12.445359 6.287088 8.240261 6 7 8 9 10 6 N 0.000000 7 N 5.088799 0.000000 8 N 6.961207 2.254296 0.000000 9 N 7.613482 10.715960 12.702474 0.000000 10 C 3.235599 2.974553 4.501468 10.398337 0.000000 11 C 2.497198 4.452131 5.944540 10.053743 1.562114 12 C 3.587492 2.428938 3.609078 10.452344 1.547258 13 C 4.676021 3.424873 4.416609 11.840953 1.535096 14 C 3.026149 5.383521 7.029942 10.099647 2.553896 15 C 1.299012 4.887160 6.495311 8.873471 2.558826 16 C 5.525082 4.317701 4.702744 12.939241 2.577694 17 C 5.504634 3.703803 4.731894 12.236481 2.548745 18 C 1.377602 5.989164 7.753934 6.865817 4.444510 19 C 6.855584 5.240271 5.255436 14.236018 3.867906 20 C 6.839731 4.733344 5.278896 13.589656 3.844831 21 C 6.057648 2.198939 1.324455 12.294716 3.606646 22 C 2.315159 6.471189 7.940747 7.774676 4.816512 23 C 7.399731 5.388390 5.502325 14.508870 4.333005 24 C 2.454786 6.709710 8.604509 5.395753 5.557202 25 C 6.397738 1.323696 1.353540 11.750707 4.127449 26 C 3.746061 7.844692 9.621556 4.833155 6.830240 27 C 2.830683 6.575658 8.653450 4.833759 5.640873 28 C 4.880602 8.714396 10.557766 3.511179 7.934375 29 C 4.216332 7.586694 9.679803 3.511461 6.932300 30 C 5.073881 8.603431 10.589249 2.591980 7.984018 31 C 6.468446 9.739148 11.730230 1.163398 9.302850 32 H 3.329306 4.966740 6.102417 10.940415 2.143396 33 H 2.968079 2.734440 4.159939 9.479653 2.160924 34 H 4.072462 3.303534 3.919849 11.136399 2.194391 35 H 2.799438 5.293149 7.178367 9.319644 2.833891 36 H 4.064521 5.510425 6.986869 11.066719 2.768308 37 H 3.257305 6.387225 7.988551 10.135176 3.502384 38 H 3.792711 1.917765 4.052259 9.743595 1.934182 39 H 5.279520 3.546137 4.960097 11.537754 2.710505 40 H 7.586383 6.078169 5.814081 15.073728 4.730559 41 H 7.581718 5.306679 5.862230 14.000036 4.714273 42 H 6.411196 3.228129 2.153158 12.900859 4.016820 43 H 3.359274 7.332982 8.684378 7.746581 5.836448 44 H 7.099087 2.103221 2.150437 11.910494 4.961048 45 H 4.111163 8.216837 9.829401 5.633540 7.108614 46 H 2.449312 5.886135 8.045869 5.652445 4.880014 47 H 5.847181 9.637793 11.398973 3.494313 8.904797 48 H 4.844581 7.763315 9.919989 3.495028 7.270846 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910650 3.876273 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815513 4.490969 17 C 3.574598 3.638409 1.397082 3.634813 4.922747 18 C 3.676213 4.456650 5.914868 4.280833 2.221017 19 C 4.438925 4.407585 2.451916 4.835187 5.829489 20 C 4.749000 4.804779 2.442769 4.687729 6.175761 21 C 4.909943 2.534025 3.634220 6.128987 5.439050 22 C 3.914240 4.586008 6.197328 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178846 6.532322 24 C 4.942787 5.582744 7.054372 5.333776 3.585118 25 C 5.644429 3.478952 4.239363 6.575034 6.147307 26 C 6.174295 6.689291 8.338093 6.625603 4.732210 27 C 5.223746 5.875174 7.086099 5.359680 4.123699 28 C 7.366292 7.826455 9.445887 7.697778 5.979905 29 C 6.586619 7.140395 8.356266 6.634345 5.509397 30 C 7.548870 8.029258 9.459566 7.706740 6.310196 31 C 8.923278 9.353554 10.760030 9.011972 7.720580 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149893 2.577701 34 H 2.768076 1.089821 2.828885 4.236821 3.133352 35 H 2.167457 4.190727 3.543058 1.090968 2.748134 36 H 2.172181 4.239853 2.696469 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718960 38 H 3.222908 2.410417 2.733128 3.787108 3.751516 39 H 3.766642 3.870785 2.131077 3.653692 4.951645 40 H 5.147966 5.092830 3.427754 5.608577 6.468558 41 H 5.633607 5.711394 3.427791 5.397044 7.033971 42 H 5.103169 2.873593 3.943460 6.408196 5.626050 43 H 4.947996 5.465575 7.199425 5.796719 3.498568 44 H 6.490816 4.461998 5.036969 7.289446 6.982583 45 H 6.362571 6.836590 8.595471 6.947031 4.864009 46 H 4.570771 5.310821 6.255368 4.579403 3.716535 47 H 8.305816 8.711453 10.422776 8.680763 6.876344 48 H 7.048974 7.594018 8.615161 6.951296 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309122 6.827436 4.543665 4.997743 22 C 6.662611 7.301207 1.373788 8.015461 8.567297 23 C 2.368743 2.386275 8.655371 1.387126 1.386288 24 C 7.925043 7.809668 1.470285 9.275874 9.177869 25 C 4.912161 4.342335 7.250499 5.585146 5.076779 26 C 9.127197 9.158430 2.511253 10.494131 10.525080 27 C 8.140886 7.606716 2.482739 9.439719 8.975030 28 C 10.326634 10.156588 3.780623 11.685507 11.535639 29 C 9.462328 8.776035 3.762771 10.744356 10.134170 30 C 10.482927 9.991061 4.273865 11.805214 11.364133 31 C 11.829565 11.210132 5.702428 13.137329 12.573363 32 H 2.737796 3.858619 4.307650 3.969667 4.826099 33 H 4.140003 4.492567 3.631630 5.471888 5.749163 34 H 2.893256 4.122136 4.798098 4.169421 5.116663 35 H 4.551255 3.846317 4.098246 5.569478 4.994502 36 H 3.348464 3.009595 5.347766 4.130462 3.848969 37 H 4.528421 4.636721 4.297049 5.490407 5.579894 38 H 4.023029 2.900094 4.938681 5.077830 4.220802 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803147 7.102311 4.405334 5.371431 43 H 7.581391 8.341031 2.220567 8.923282 9.593644 44 H 5.798481 4.892558 7.953093 6.368132 5.533618 45 H 9.240653 9.541355 2.745902 10.611872 10.883774 46 H 7.390964 6.660375 2.670815 8.642595 8.014186 47 H 11.251050 11.180452 4.655795 12.619620 12.559118 48 H 9.810292 8.867527 4.630082 11.036469 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822882 2.538640 9.811930 0.000000 25 C 2.090977 7.663060 5.632897 7.946323 0.000000 26 C 8.830637 3.025703 11.106257 1.403773 9.025290 27 C 8.031016 3.778098 9.783529 1.403212 7.805778 28 C 9.876352 4.409681 12.213743 2.425948 9.857844 29 C 9.165483 4.960027 11.018928 2.426825 8.749755 30 C 10.033442 5.219239 12.179909 2.803774 9.736735 31 C 11.262138 6.624176 13.451612 4.232355 10.816336 32 H 4.950277 4.211312 4.844219 5.688429 6.038186 33 H 3.198282 3.824970 6.132056 4.663204 3.871273 34 H 2.646829 4.614798 5.108143 6.064780 4.137726 35 H 6.410499 4.871157 5.727897 4.901412 6.527612 36 H 6.153631 5.781465 4.316412 6.398555 6.582247 37 H 7.009701 4.633978 5.933051 5.355814 7.593165 38 H 3.677172 5.671253 5.124635 5.634717 3.139006 39 H 4.687881 7.286001 3.372942 7.434720 4.277026 40 H 5.057934 8.515097 2.162728 9.989802 6.336199 41 H 5.779436 9.439994 2.145514 9.850580 5.539736 42 H 1.081145 6.945170 5.175644 8.212526 3.150593 43 H 7.615059 1.080595 9.826141 2.948870 8.471622 44 H 3.136721 8.480751 6.223398 8.507904 1.081489 45 H 8.950210 2.727995 11.343160 2.165823 9.370964 46 H 7.463938 4.044411 8.887644 2.147325 7.138069 47 H 10.707004 5.068364 13.198933 3.408810 10.747340 48 H 9.519344 5.902180 11.178820 3.409979 8.883598 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520794 8.394486 33 H 5.709261 5.018174 6.821862 6.252874 7.061892 34 H 7.066415 6.556400 8.293538 7.862238 8.651106 35 H 6.254619 4.670174 7.192385 5.859921 7.028232 36 H 7.706287 6.351268 8.763598 7.593688 8.719469 37 H 6.540800 5.517348 7.632634 6.772151 7.738351 38 H 6.935361 5.327377 7.797737 6.402635 7.570070 39 H 8.812981 7.053301 9.703394 8.130281 9.404394 40 H 11.149509 10.261383 12.389629 11.593467 12.598802 41 H 11.224038 9.516258 12.161635 10.597831 11.881629 42 H 9.152948 8.578465 10.278481 9.768654 10.564515 43 H 2.917318 4.325189 4.254353 5.325433 5.300759 44 H 9.584334 8.219494 10.304753 9.042930 10.060089 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397665 47 H 2.146543 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381581 3.252023 0.000000 34 H 10.014197 2.606452 1.778893 0.000000 35 H 8.269204 3.059449 4.266024 4.749275 0.000000 36 H 9.998202 2.496876 4.716630 4.527130 1.776036 37 H 9.046050 2.473907 4.854751 4.877654 1.774137 38 H 8.739826 4.034340 2.600870 3.460906 3.492477 39 H 10.554816 4.319092 4.530185 4.581189 3.546098 40 H 13.957603 4.494126 6.149623 4.650799 6.438548 41 H 13.028012 5.806051 6.602122 6.116140 5.556536 42 H 11.839047 4.914940 3.580437 2.546761 6.846246 43 H 6.635088 5.143172 4.667352 5.397667 5.926728 44 H 11.043101 6.969127 4.766310 5.189947 7.122157 45 H 4.580847 6.844872 5.869378 7.053080 6.735434 46 H 4.596605 5.573741 4.579784 6.083473 3.784502 47 H 2.676157 8.956404 7.686181 9.113830 8.220987 48 H 2.676175 8.048884 6.773130 8.408085 6.060915 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822002 0.000000 39 H 3.171038 4.711901 2.412314 0.000000 40 H 4.931748 6.133120 6.056531 4.951063 0.000000 41 H 4.521457 6.288567 4.768713 2.498596 4.300559 42 H 6.420223 7.187045 4.508470 5.357826 4.701337 43 H 6.815373 5.592300 6.667719 8.347316 9.354724 44 H 7.266262 8.338893 3.663047 4.661386 7.154433 45 H 8.031083 6.780886 7.434465 9.307935 11.178507 46 H 5.501913 4.871670 4.463054 6.051649 9.516040 47 H 9.757543 8.561718 8.811095 10.753996 13.285796 48 H 7.827161 7.163698 6.518232 8.116570 11.943045 41 42 43 44 45 41 H 0.000000 42 H 6.242872 0.000000 43 H 10.485522 7.610421 0.000000 44 H 5.807389 4.167791 9.291583 0.000000 45 H 11.655245 9.150329 2.249901 10.011779 0.000000 46 H 8.507510 8.072016 4.798736 7.528525 4.298429 47 H 13.207489 11.062049 4.700787 11.199834 2.451540 48 H 10.549768 10.209244 6.348170 9.061852 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3371986644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2245. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000003445 -0.000002168 2 9 0.000000335 -0.000002328 -0.000000760 3 9 -0.000000014 0.000001415 -0.000000153 4 8 -0.000000154 0.000001354 0.000000499 5 7 -0.000000011 -0.000001279 0.000002838 6 7 0.000000322 -0.000000332 -0.000001488 7 7 0.000000245 0.000000631 0.000003591 8 7 0.000000162 -0.000001001 0.000005461 9 7 -0.000000193 0.000002458 -0.000000111 10 6 0.000000117 0.000000285 0.000000029 11 6 0.000000103 -0.000000447 -0.000001562 12 6 0.000000155 -0.000001367 0.000001317 13 6 -0.000000021 0.000000419 -0.000000003 14 6 0.000000021 0.000001026 -0.000002965 15 6 0.000000084 -0.000000844 -0.000001468 16 6 -0.000000128 -0.000000891 -0.000000228 17 6 -0.000000449 0.000001999 0.000000097 18 6 0.000000057 -0.000001397 -0.000001542 19 6 0.000000237 -0.000000492 -0.000000367 20 6 -0.000000306 0.000002321 0.000000366 21 6 -0.000000302 -0.000001551 0.000003839 22 6 0.000000421 -0.000002530 -0.000001750 23 6 -0.000000247 0.000001137 -0.000000368 24 6 0.000000172 -0.000000431 -0.000001156 25 6 -0.000000600 -0.000000149 0.000005270 26 6 0.000000329 -0.000001326 -0.000001193 27 6 -0.000000170 0.000001255 -0.000000854 28 6 0.000000108 -0.000000669 -0.000000771 29 6 -0.000000260 0.000001974 -0.000000506 30 6 -0.000000094 0.000001083 -0.000000727 31 6 -0.000000368 0.000001806 -0.000000149 32 1 0.000000233 -0.000001322 -0.000002150 33 1 0.000000144 -0.000001485 0.000001453 34 1 0.000000246 -0.000002527 0.000000898 35 1 -0.000000148 0.000002091 -0.000002440 36 1 -0.000000065 0.000001606 -0.000002878 37 1 0.000000039 0.000000754 -0.000004076 38 1 -0.000000270 0.000001596 0.000001872 39 1 -0.000000334 0.000002957 0.000000705 40 1 0.000000183 -0.000001478 -0.000000825 41 1 -0.000000472 0.000003565 0.000000556 42 1 0.000000220 -0.000003073 0.000003442 43 1 0.000000521 -0.000003761 -0.000002079 44 1 -0.000000333 0.000001120 0.000006120 45 1 0.000000374 -0.000002601 -0.000001708 46 1 -0.000000178 0.000001923 -0.000000647 47 1 0.000000224 -0.000001310 -0.000001108 48 1 -0.000000398 0.000003263 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006120 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000072 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= 1.23D-11 DEPred=-9.59D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.30192950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26503 0.73497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65178 R48 2.04984 0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89611 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 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0.00000 0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10534 0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 -0.00000 0.00000 2.12923 A63 2.12549 -0.00000 -0.00000 0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07104 0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 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0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.996017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715054 2.562897 2 9 0 -3.569143 -1.141893 1.732313 3 9 0 -7.010472 -1.112019 -1.437619 4 8 0 -0.873479 0.289530 -1.258824 5 7 0 -2.130157 2.040752 0.730045 6 7 0 1.550131 -1.017928 0.230142 7 7 0 -1.822770 2.742864 -0.383028 8 7 0 -3.484061 3.761741 0.750046 9 7 0 8.660242 0.931253 -1.670421 10 6 0 -1.561192 -0.210096 -0.138946 11 6 0 -0.886811 -1.562556 0.256356 12 6 0 -1.437740 0.801621 1.025183 13 6 0 -3.038174 -0.457746 -0.476160 14 6 0 -0.805409 -2.514192 -0.940393 15 6 0 0.478306 -1.383662 0.866430 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519363 -0.243079 -1.770074 18 6 0 2.652040 -0.968858 1.055477 19 6 0 -5.304214 -1.134352 0.171262 20 6 0 -4.851057 -0.457112 -2.113406 21 6 0 -3.121532 2.659963 1.389450 22 6 0 2.404126 -1.316508 2.361223 23 6 0 -5.722505 -0.899722 -1.130315 24 6 0 3.948665 -0.565586 0.491676 25 6 0 -2.664993 3.762548 -0.327543 26 6 0 5.114072 -0.524559 1.273161 27 6 0 4.033035 -0.209986 -0.863106 28 6 0 6.325892 -0.140875 0.723265 29 6 0 5.239912 0.175336 -1.424883 30 6 0 6.396336 0.212353 -0.632987 31 6 0 7.644081 0.608562 -1.204821 32 1 0 -1.527241 -2.012065 1.021182 33 1 0 -0.379685 1.026509 1.181829 34 1 0 -1.858864 0.401614 1.947332 35 1 0 -0.152153 -2.101168 -1.710379 36 1 0 -1.796916 -2.678395 -1.369984 37 1 0 -0.404157 -3.480206 -0.623038 38 1 0 -1.071872 1.244841 -1.315716 39 1 0 -2.815578 0.094683 -2.522317 40 1 0 -5.989142 -1.481714 0.935499 41 1 0 -5.210972 -0.286980 -3.121825 42 1 0 -3.534965 2.283542 2.314791 43 1 0 3.087241 -1.361448 3.197297 44 1 0 -2.679231 4.528694 -1.090718 45 1 0 5.081659 -0.795635 2.323121 46 1 0 3.134205 -0.240163 -1.468365 47 1 0 7.219901 -0.113384 1.336966 48 1 0 5.293164 0.448425 -2.473465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611309 4.273462 6.297539 0.000000 5 N 5.076303 3.633793 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130551 4.811439 7 N 5.931097 4.755611 6.548629 2.772548 1.351436 8 N 7.156880 5.001772 6.401171 4.786120 2.189808 9 N 9.352730 12.862130 15.805076 9.564154 11.109722 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959650 3.843439 6.110976 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140699 5.872960 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641253 11.141071 5.200821 6.618300 25 C 7.073229 5.395743 6.623961 4.017295 2.090244 26 C 4.702502 8.717233 12.437766 6.551676 7.704197 27 C 4.977127 8.086889 11.095170 4.947726 6.751955 28 C 6.077594 9.996597 13.545153 7.479630 8.732944 29 C 6.294650 9.449996 12.317847 6.116712 7.901987 30 C 6.767109 10.331476 13.496070 7.297111 8.826209 31 C 8.191692 11.722937 14.757050 8.523704 10.066310 32 H 2.767192 2.330723 6.076315 3.305022 4.107748 33 H 3.271527 3.895850 7.443262 2.596874 2.072908 34 H 3.416538 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944508 6.934649 2.537646 5.198429 36 H 4.784301 3.889200 5.444197 3.110252 5.176052 37 H 3.821162 4.586123 7.065073 3.851674 5.940613 38 H 5.208548 4.606880 6.390354 0.977352 2.436920 39 H 6.469772 4.494314 4.497759 2.325109 3.851603 40 H 6.938148 2.570367 2.609880 5.841435 5.228933 41 H 8.360947 5.195106 2.599123 4.755732 5.454049 42 H 5.867140 3.474774 6.139183 4.881630 2.131632 43 H 2.446142 6.819225 11.113437 6.186278 6.699518 44 H 8.006409 6.396641 7.120227 4.610804 3.131536 45 H 4.433271 8.677864 12.667395 7.033604 7.911591 46 H 4.909592 7.482803 10.182120 4.047964 6.144028 47 H 6.775665 10.845165 14.532691 8.509010 9.614169 48 H 7.118505 9.937714 12.445378 6.287136 8.240368 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613483 10.716009 12.702536 0.000000 10 C 3.235606 2.974554 4.501469 10.398355 0.000000 11 C 2.497198 4.452131 5.944541 10.053744 1.562114 12 C 3.587509 2.428937 3.609078 10.452383 1.547258 13 C 4.676025 3.424877 4.416612 11.840967 1.535096 14 C 3.026141 5.383524 7.029943 10.099633 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317706 4.702751 12.939256 2.577695 17 C 5.504637 3.703806 4.731895 12.236493 2.548745 18 C 1.377602 5.989166 7.753941 6.865817 4.444512 19 C 6.855587 5.240277 5.255443 14.236030 3.867906 20 C 6.839733 4.733348 5.278897 13.589665 3.844831 21 C 6.057666 2.198939 1.324455 12.294773 3.606646 22 C 2.315159 6.471172 7.940734 7.774675 4.816506 23 C 7.399734 5.388396 5.502329 14.508880 4.333005 24 C 2.454786 6.709725 8.604530 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750765 4.127450 26 C 3.746062 7.844668 9.621535 4.833155 6.830233 27 C 2.830684 6.575733 8.653532 4.833759 5.640903 28 C 4.880603 8.714387 10.557761 3.511179 7.934374 29 C 4.216333 7.586774 9.679893 3.511461 6.932330 30 C 5.073882 8.603468 10.589295 2.591979 7.984033 31 C 6.468447 9.739193 11.730286 1.163398 9.302867 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968101 2.734438 4.159938 9.479698 2.160925 34 H 4.072480 3.303534 3.919849 11.136438 2.194391 35 H 2.799429 5.293153 7.178371 9.319629 2.833892 36 H 4.064514 5.510427 6.986869 11.066705 2.768306 37 H 3.257295 6.387227 7.988552 10.135152 3.502384 38 H 3.792717 1.917766 4.052260 9.743623 1.934183 39 H 5.279522 3.546137 4.960095 11.537765 2.710504 40 H 7.586387 6.078176 5.814090 15.073741 4.730559 41 H 7.581720 5.306682 5.862230 14.000044 4.714273 42 H 6.411214 3.228129 2.153158 12.900917 4.016819 43 H 3.359274 7.332961 8.684361 7.746579 5.836442 44 H 7.099098 2.103221 2.150437 11.910554 4.961049 45 H 4.111163 8.216774 9.829334 5.633540 7.108593 46 H 2.449313 5.886256 8.045995 5.652444 4.880062 47 H 5.847183 9.637761 11.398942 3.494314 8.904788 48 H 4.844582 7.763433 9.920119 3.495027 7.270888 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634220 6.128987 5.439052 22 C 3.914240 4.586000 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532324 24 C 4.942788 5.582762 7.054378 5.333770 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689282 8.338088 6.625611 4.732210 27 C 5.223747 5.875233 7.086121 5.359654 4.123701 28 C 7.366293 7.826457 9.445886 7.697782 5.979906 29 C 6.586620 7.140454 8.356290 6.634320 5.509399 30 C 7.548872 8.029290 9.459577 7.706729 6.310197 31 C 8.923279 9.353591 10.760044 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167458 4.190730 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626054 43 H 4.947996 5.465564 7.199421 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836551 8.595454 6.947052 4.864009 46 H 4.570772 5.310910 6.255404 4.579359 3.716538 47 H 8.305817 8.711440 10.422769 8.680775 6.876344 48 H 7.048976 7.594099 8.615194 6.951259 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309119 6.827446 4.543668 4.997741 22 C 6.662611 7.301204 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809671 1.470285 9.275879 9.177872 25 C 4.912167 4.342337 7.250502 5.585153 5.076782 26 C 9.127194 9.158423 2.511253 10.494128 10.525075 27 C 8.140906 7.606735 2.482740 9.439735 8.975045 28 C 10.326635 10.156586 3.780624 11.685507 11.535636 29 C 9.462349 8.776054 3.762771 10.744373 10.134186 30 C 10.482939 9.991069 4.273865 11.805224 11.364140 31 C 11.829579 11.210142 5.702428 13.137340 12.573372 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631640 5.471888 5.749163 34 H 2.893255 4.122134 4.798109 4.169419 5.116661 35 H 4.551251 3.846318 4.098242 5.569474 4.994502 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102324 4.405333 5.371425 43 H 7.581391 8.341027 2.220567 8.923283 9.593642 44 H 5.798489 4.892562 7.953093 6.368141 5.533623 45 H 9.240640 9.541339 2.745902 10.611861 10.883760 46 H 7.390995 6.660406 2.670816 8.642620 8.014210 47 H 11.251045 11.180443 4.655795 12.619616 12.559110 48 H 9.810322 8.867557 4.630082 11.036493 10.190921 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822906 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946340 0.000000 26 C 8.830622 3.025702 11.106253 1.403773 9.025264 27 C 8.031093 3.778099 9.783543 1.403212 7.805859 28 C 9.876352 4.409679 12.213742 2.425948 9.857835 29 C 9.165565 4.960028 11.018943 2.426825 8.749843 30 C 10.033487 5.219238 12.179916 2.803774 9.736778 31 C 11.262190 6.624175 13.451621 4.232355 10.816388 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198281 3.824958 6.132055 4.663227 3.871271 34 H 2.646829 4.614795 5.108141 6.064800 4.137726 35 H 6.410501 4.871160 5.727894 4.901405 6.527615 36 H 6.153629 5.781469 4.316407 6.398549 6.582248 37 H 7.009701 4.633989 5.933048 5.355805 7.593166 38 H 3.677173 5.671238 5.124638 5.634723 3.139007 39 H 4.687877 7.285996 3.372942 7.434722 4.277025 40 H 5.057939 8.515100 2.162728 9.989808 6.336207 41 H 5.779432 9.439992 2.145514 9.850581 5.539738 42 H 1.081145 6.945165 5.175641 8.212551 3.150593 43 H 7.615046 1.080595 9.826141 2.948869 8.471601 44 H 3.136721 8.480731 6.223407 8.507918 1.081489 45 H 8.950154 2.727993 11.343149 2.165823 9.370895 46 H 7.464053 4.044413 8.887667 2.147325 7.138197 47 H 10.706981 5.068362 13.198927 3.408810 10.747305 48 H 9.519460 5.902180 11.178843 3.409979 8.883729 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141230 8.078478 7.520792 8.394485 33 H 5.709249 5.018245 6.821864 6.252944 7.061930 34 H 7.066410 6.556455 8.293544 7.862293 8.651138 35 H 6.254626 4.670144 7.192388 5.859893 7.028219 36 H 7.706295 6.351244 8.763601 7.593664 8.719458 37 H 6.540816 5.517304 7.632642 6.772109 7.738333 38 H 6.935342 5.327425 7.797728 6.402685 7.570091 39 H 8.812972 7.053319 9.703390 8.130301 9.404402 40 H 11.149508 10.261399 12.389631 11.593484 12.598812 41 H 11.224032 9.516271 12.161632 10.597845 11.881634 42 H 9.152938 8.578540 10.278485 9.768734 10.564561 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584304 8.219576 10.304739 9.043021 10.060131 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381623 3.252019 0.000000 34 H 10.014233 2.606449 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046028 2.473906 4.854753 4.877653 1.774137 38 H 8.739850 4.034339 2.600869 3.460906 3.492480 39 H 10.554826 4.319096 4.530185 4.581186 3.546102 40 H 13.957614 4.494126 6.149623 4.650798 6.438542 41 H 13.028019 5.806057 6.602122 6.116137 5.556537 42 H 11.839101 4.914939 3.580437 2.546762 6.846246 43 H 6.635086 5.143173 4.667336 5.397662 5.926731 44 H 11.043154 6.969128 4.766307 5.189946 7.122161 45 H 4.580846 6.844875 5.869330 7.053048 6.735454 46 H 4.596604 5.573739 4.579892 6.083552 3.784450 47 H 2.676157 8.956406 7.686165 9.113822 8.220996 48 H 2.676175 8.048882 6.773224 8.408159 6.060875 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412315 0.000000 40 H 4.931740 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420218 7.187043 4.508470 5.357820 4.701338 43 H 6.815378 5.592312 6.667702 8.347309 9.354727 44 H 7.266265 8.338895 3.663048 4.661386 7.154444 45 H 8.031102 6.780925 7.434421 9.307916 11.178499 46 H 5.501873 4.871598 4.463140 6.051682 9.516064 47 H 9.757553 8.561738 8.811072 10.753985 13.285794 48 H 7.827126 7.163636 6.518308 8.116601 11.943069 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610413 0.000000 44 H 5.807394 4.167790 9.291558 0.000000 45 H 11.655231 9.150280 2.249896 10.011703 0.000000 46 H 8.507532 8.072124 4.798738 7.528656 4.298429 47 H 13.207481 11.062031 4.700784 11.199793 2.451540 48 H 10.549789 10.209354 6.348171 9.061990 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363977168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3152. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3152. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000003127 -0.000002084 2 9 0.000000314 -0.000002336 -0.000000746 3 9 -0.000000146 0.000001407 -0.000000201 4 8 -0.000000198 0.000001500 0.000000609 5 7 0.000000080 -0.000001050 0.000002881 6 7 0.000000122 -0.000000215 -0.000001346 7 7 -0.000000232 0.000000343 0.000003789 8 7 -0.000000055 -0.000001082 0.000005157 9 7 -0.000000311 0.000002455 -0.000000027 10 6 -0.000000014 0.000000074 0.000000056 11 6 0.000000119 -0.000000393 -0.000001662 12 6 0.000000099 -0.000001315 0.000001297 13 6 -0.000000032 0.000000419 0.000000022 14 6 -0.000000031 0.000001084 -0.000002852 15 6 0.000000198 -0.000001081 -0.000001675 16 6 0.000000102 -0.000000789 -0.000000389 17 6 -0.000000276 0.000001985 0.000000314 18 6 0.000000206 -0.000001184 -0.000001475 19 6 0.000000064 -0.000000489 -0.000000503 20 6 -0.000000306 0.000002334 0.000000292 21 6 0.000000087 -0.000001886 0.000003861 22 6 0.000000432 -0.000002821 -0.000001896 23 6 -0.000000113 0.000001093 -0.000000144 24 6 0.000000087 -0.000000444 -0.000001167 25 6 -0.000000255 0.000000276 0.000005213 26 6 0.000000199 -0.000001355 -0.000001315 27 6 -0.000000140 0.000001228 -0.000000695 28 6 0.000000111 -0.000000631 -0.000000988 29 6 -0.000000249 0.000001997 -0.000000461 30 6 -0.000000133 0.000001046 -0.000000553 31 6 -0.000000133 0.000001843 -0.000000319 32 1 0.000000239 -0.000001356 -0.000002127 33 1 0.000000142 -0.000001506 0.000001434 34 1 0.000000260 -0.000002529 0.000000918 35 1 -0.000000147 0.000002082 -0.000002455 36 1 -0.000000084 0.000001573 -0.000002915 37 1 0.000000075 0.000000721 -0.000004104 38 1 -0.000000267 0.000001531 0.000001817 39 1 -0.000000381 0.000002947 0.000000652 40 1 0.000000211 -0.000001464 -0.000000812 41 1 -0.000000451 0.000003563 0.000000554 42 1 0.000000210 -0.000003056 0.000003495 43 1 0.000000540 -0.000003809 -0.000002035 44 1 -0.000000381 0.000001165 0.000006113 45 1 0.000000376 -0.000002654 -0.000001630 46 1 -0.000000212 0.000001946 -0.000000653 47 1 0.000000213 -0.000001331 -0.000001112 48 1 -0.000000388 0.000003289 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006113 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000022 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= 4.18D-11 DEPred=-3.00D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.13751616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57625 0.42375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-6.701229D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715043 2.562904 2 9 0 -3.569145 -1.141894 1.732313 3 9 0 -7.010469 -1.112027 -1.437624 4 8 0 -0.873477 0.289530 -1.258821 5 7 0 -2.130160 2.040754 0.730042 6 7 0 1.550132 -1.017927 0.230146 7 7 0 -1.822769 2.742866 -0.383031 8 7 0 -3.484066 3.761742 0.750035 9 7 0 8.660240 0.931249 -1.670427 10 6 0 -1.561192 -0.210095 -0.138944 11 6 0 -0.886811 -1.562553 0.256362 12 6 0 -1.437743 0.801624 1.025184 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805408 -2.514193 -0.940385 15 6 0 0.478307 -1.383657 0.866435 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519361 -0.243081 -1.770074 18 6 0 2.652041 -0.968855 1.055480 19 6 0 -5.304214 -1.134357 0.171259 20 6 0 -4.851054 -0.457117 -2.113408 21 6 0 -3.121539 2.659965 1.389442 22 6 0 2.404127 -1.316499 2.361227 23 6 0 -5.722503 -0.899728 -1.130318 24 6 0 3.948665 -0.565585 0.491677 25 6 0 -2.664993 3.762548 -0.327550 26 6 0 5.114080 -0.524587 1.273154 27 6 0 4.033029 -0.209960 -0.863098 28 6 0 6.325899 -0.140904 0.723255 29 6 0 5.239905 0.175362 -1.424877 30 6 0 6.396335 0.212352 -0.632989 31 6 0 7.644080 0.608559 -1.204826 32 1 0 -1.527241 -2.012061 1.021189 33 1 0 -0.379689 1.026513 1.181832 34 1 0 -1.858870 0.401618 1.947332 35 1 0 -0.152152 -2.101170 -1.710372 36 1 0 -1.796914 -2.678397 -1.369975 37 1 0 -0.404155 -3.480205 -0.623027 38 1 0 -1.071870 1.244841 -1.315714 39 1 0 -2.815575 0.094681 -2.522317 40 1 0 -5.989142 -1.481719 0.935495 41 1 0 -5.210967 -0.286987 -3.121828 42 1 0 -3.534976 2.283544 2.314781 43 1 0 3.087242 -1.361434 3.197302 44 1 0 -2.679229 4.528694 -1.090726 45 1 0 5.081672 -0.795687 2.323108 46 1 0 3.134193 -0.240115 -1.468351 47 1 0 7.219913 -0.113435 1.336950 48 1 0 5.293151 0.448471 -2.473454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076302 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130551 4.811442 7 N 5.931095 4.755614 6.548633 2.772548 1.351436 8 N 7.156880 5.001775 6.401172 4.786119 2.189809 9 N 9.352730 12.862132 15.805072 9.564152 11.109725 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843441 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497745 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641255 11.141070 5.200820 6.618304 25 C 7.073227 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717241 12.437769 6.551681 7.704217 27 C 4.977127 8.086885 11.095164 4.947716 6.751941 28 C 6.077594 9.996603 13.545154 7.479634 8.732961 29 C 6.294650 9.449993 12.317841 6.116703 7.901976 30 C 6.767109 10.331478 13.496067 7.297109 8.826213 31 C 8.191692 11.722939 14.757047 8.523701 10.066314 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596875 2.072908 34 H 3.416540 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944505 6.934645 2.537647 5.198429 36 H 4.784301 3.889195 5.444194 3.110254 5.176052 37 H 3.821162 4.586119 7.065070 3.851675 5.940613 38 H 5.208545 4.606881 6.390356 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841436 5.228935 41 H 8.360949 5.195107 2.599123 4.755732 5.454049 42 H 5.867143 3.474775 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186276 6.699518 44 H 8.006407 6.396645 7.120233 4.610803 3.131536 45 H 4.433271 8.677876 12.667401 7.033613 7.911623 46 H 4.909591 7.482794 10.182109 4.047944 6.143998 47 H 6.775666 10.845175 14.532695 8.509018 9.614195 48 H 7.118505 9.937708 12.445368 6.287122 8.240346 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716009 12.702540 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587512 2.428937 3.609078 10.452387 1.547258 13 C 4.676025 3.424880 4.416612 11.840966 1.535096 14 C 3.026140 5.383525 7.029943 10.099630 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317710 4.702753 12.939255 2.577695 17 C 5.504636 3.703808 4.731892 12.236489 2.548745 18 C 1.377602 5.989166 7.753945 6.865816 4.444513 19 C 6.855587 5.240281 5.255445 14.236029 3.867907 20 C 6.839732 4.733351 5.278895 13.589661 3.844831 21 C 6.057670 2.198939 1.324455 12.294779 3.606645 22 C 2.315159 6.471170 7.940736 7.774675 4.816507 23 C 7.399733 5.388400 5.502329 14.508877 4.333005 24 C 2.454786 6.709726 8.604535 5.395753 5.557210 25 C 6.397753 1.323696 1.353540 11.750765 4.127450 26 C 3.746061 7.844685 9.621559 4.833155 6.830240 27 C 2.830684 6.575714 8.653516 4.833759 5.640896 28 C 4.880602 8.714402 10.557783 3.511179 7.934379 29 C 4.216333 7.586758 9.679878 3.511461 6.932324 30 C 5.073882 8.603468 10.589300 2.591979 7.984033 31 C 6.468447 9.739192 11.730290 1.163398 9.302867 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968105 2.734437 4.159938 9.479704 2.160925 34 H 4.072484 3.303534 3.919849 11.136443 2.194391 35 H 2.799428 5.293154 7.178370 9.319626 2.833892 36 H 4.064513 5.510428 6.986868 11.066702 2.768306 37 H 3.257293 6.387228 7.988551 10.135149 3.502384 38 H 3.792716 1.917766 4.052259 9.743620 1.934182 39 H 5.279521 3.546137 4.960091 11.537760 2.710504 40 H 7.586387 6.078181 5.814093 15.073740 4.730559 41 H 7.581719 5.306685 5.862227 14.000038 4.714273 42 H 6.411220 3.228129 2.153158 12.900926 4.016818 43 H 3.359273 7.332958 8.684362 7.746579 5.836442 44 H 7.099098 2.103221 2.150437 11.910551 4.961050 45 H 4.111163 8.216803 9.829374 5.633541 7.108604 46 H 2.449313 5.886219 8.045959 5.652444 4.880048 47 H 5.847182 9.637785 11.398976 3.494314 8.904797 48 H 4.844582 7.763404 9.920090 3.495027 7.270878 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574601 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175762 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582767 7.054378 5.333768 3.585119 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174296 6.689298 8.338093 6.625603 4.732210 27 C 5.223746 5.875224 7.086115 5.359658 4.123700 28 C 7.366292 7.826471 9.445890 7.697775 5.979906 29 C 6.586620 7.140447 8.356283 6.634323 5.509398 30 C 7.548871 8.029294 9.459576 7.706727 6.310196 31 C 8.923278 9.353594 10.760042 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461996 5.036976 7.289449 6.982579 45 H 6.362571 6.836577 8.595464 6.947040 4.864009 46 H 4.570771 5.310889 6.255391 4.579371 3.716537 47 H 8.305817 8.711460 10.422776 8.680764 6.876344 48 H 7.048975 7.594084 8.615184 6.951266 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309116 6.827451 4.543668 4.997738 22 C 6.662613 7.301204 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275880 9.177870 25 C 4.912170 4.342337 7.250503 5.585157 5.076784 26 C 9.127200 9.158427 2.511253 10.494133 10.525077 27 C 8.140901 7.606727 2.482740 9.439730 8.975038 28 C 10.326640 10.156588 3.780624 11.685511 11.535638 29 C 9.462344 8.776047 3.762771 10.744368 10.134178 30 C 10.482939 9.991067 4.273865 11.805223 11.364137 31 C 11.829578 11.210139 5.702428 13.137339 12.573368 32 H 2.737796 3.858624 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893254 4.122133 4.798115 4.169418 5.116660 35 H 4.551249 3.846317 4.098240 5.569471 4.994500 36 H 3.348452 3.009596 5.347763 4.130450 3.848967 37 H 4.528413 4.636723 4.297045 5.490398 5.579893 38 H 4.023033 2.900098 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803137 7.102332 4.405330 5.371420 43 H 7.581393 8.341027 2.220567 8.923285 9.593642 44 H 5.798493 4.892563 7.953093 6.368147 5.533626 45 H 9.240650 9.541346 2.745902 10.611870 10.883766 46 H 7.390984 6.660393 2.670816 8.642610 8.014198 47 H 11.251053 11.180448 4.655795 12.619622 12.559114 48 H 9.810313 8.867545 4.630082 11.036485 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822912 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632906 7.946342 0.000000 26 C 8.830646 3.025702 11.106257 1.403773 9.025284 27 C 8.031080 3.778099 9.783537 1.403212 7.805840 28 C 9.876374 4.409680 12.213744 2.425948 9.857853 29 C 9.165555 4.960027 11.018937 2.426825 8.749825 30 C 10.033493 5.219238 12.179914 2.803774 9.736779 31 C 11.262196 6.624175 13.451618 4.232355 10.816388 32 H 4.950276 4.211314 4.844223 5.688429 6.038186 33 H 3.198282 3.824959 6.132056 4.663233 3.871271 34 H 2.646830 4.614800 5.108140 6.064807 4.137726 35 H 6.410500 4.871159 5.727891 4.901402 6.527615 36 H 6.153627 5.781469 4.316405 6.398547 6.582248 37 H 7.009700 4.633988 5.933046 5.355803 7.593166 38 H 3.677171 5.671236 5.124640 5.634721 3.139006 39 H 4.687873 7.285995 3.372942 7.434720 4.277023 40 H 5.057940 8.515103 2.162728 9.989809 6.336212 41 H 5.779428 9.439992 2.145514 9.850579 5.539739 42 H 1.081145 6.945172 5.175636 8.212560 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480729 6.223411 8.507918 1.081489 45 H 8.950192 2.727993 11.343156 2.165823 9.370929 46 H 7.464023 4.044412 8.887656 2.147325 7.138158 47 H 10.707014 5.068363 13.198932 3.408810 10.747334 48 H 9.519437 5.902180 11.178833 3.409979 8.883697 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709269 5.018235 6.821881 6.252937 7.061936 34 H 7.066428 6.556449 8.293560 7.862289 8.651144 35 H 6.254617 4.670149 7.192380 5.859896 7.028216 36 H 7.706287 6.351247 8.763594 7.593667 8.719456 37 H 6.540803 5.517313 7.632630 6.772115 7.738330 38 H 6.935351 5.327410 7.797735 6.402672 7.570088 39 H 8.812975 7.053311 9.703391 8.130292 9.404398 40 H 11.149513 10.261395 12.389635 11.593479 12.598812 41 H 11.224033 9.516263 12.161632 10.597837 11.881630 42 H 9.152964 8.578530 10.278509 9.768726 10.564570 43 H 2.917315 4.325188 4.254351 5.325433 5.300757 44 H 9.584323 8.219554 10.304756 9.043000 10.060129 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381628 3.252017 0.000000 34 H 10.014239 2.606447 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046025 2.473906 4.854753 4.877652 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492482 39 H 10.554821 4.319097 4.530184 4.581185 3.546102 40 H 13.957614 4.494126 6.149624 4.650798 6.438539 41 H 13.028014 5.806058 6.602122 6.116136 5.556535 42 H 11.839109 4.914938 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667335 5.397666 5.926731 44 H 11.043152 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844873 5.869360 7.053075 6.735441 46 H 4.596605 5.573739 4.579867 6.083535 3.784464 47 H 2.676157 8.956405 7.686189 9.113844 8.220986 48 H 2.676175 8.048882 6.773209 8.408148 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711907 2.412316 0.000000 40 H 4.931735 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357814 4.701337 43 H 6.815379 5.592312 6.667698 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154450 45 H 8.031090 6.780903 7.434438 9.307922 11.178508 46 H 5.501883 4.871619 4.463112 6.051668 9.516055 47 H 9.757543 8.561721 8.811085 10.753989 13.285801 48 H 7.827132 7.163650 6.518287 8.116588 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807396 4.167790 9.291554 0.000000 45 H 11.655236 9.150320 2.249897 10.011737 0.000000 46 H 8.507520 8.072098 4.798737 7.528614 4.298429 47 H 13.207483 11.062066 4.700785 11.199821 2.451540 48 H 10.549777 10.209335 6.348170 9.061954 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363484086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3029 2462. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000003066 -0.000002094 2 9 0.000000310 -0.000002328 -0.000000743 3 9 -0.000000169 0.000001407 -0.000000207 4 8 -0.000000205 0.000001476 0.000000611 5 7 0.000000032 -0.000001018 0.000003009 6 7 0.000000034 -0.000000207 -0.000001311 7 7 -0.000000252 0.000000361 0.000003686 8 7 -0.000000048 -0.000001198 0.000005201 9 7 -0.000000363 0.000002431 0.000000000 10 6 -0.000000001 0.000000004 0.000000111 11 6 0.000000114 -0.000000364 -0.000001691 12 6 0.000000130 -0.000001411 0.000001320 13 6 -0.000000013 0.000000435 0.000000002 14 6 -0.000000025 0.000001106 -0.000002841 15 6 0.000000236 -0.000001128 -0.000001710 16 6 0.000000102 -0.000000793 -0.000000381 17 6 -0.000000260 0.000001986 0.000000326 18 6 0.000000233 -0.000001148 -0.000001482 19 6 0.000000029 -0.000000487 -0.000000546 20 6 -0.000000319 0.000002336 0.000000291 21 6 0.000000045 -0.000001850 0.000003888 22 6 0.000000424 -0.000002878 -0.000001912 23 6 -0.000000084 0.000001092 -0.000000098 24 6 0.000000098 -0.000000443 -0.000001157 25 6 -0.000000205 0.000000335 0.000005193 26 6 0.000000130 -0.000001350 -0.000001343 27 6 -0.000000124 0.000001216 -0.000000702 28 6 0.000000080 -0.000000631 -0.000000911 29 6 -0.000000325 0.000001963 -0.000000506 30 6 -0.000000181 0.000001038 -0.000000532 31 6 0.000000046 0.000001906 -0.000000408 32 1 0.000000253 -0.000001363 -0.000002129 33 1 0.000000129 -0.000001486 0.000001435 34 1 0.000000263 -0.000002509 0.000000898 35 1 -0.000000157 0.000002071 -0.000002451 36 1 -0.000000087 0.000001569 -0.000002920 37 1 0.000000077 0.000000723 -0.000004115 38 1 -0.000000263 0.000001563 0.000001797 39 1 -0.000000381 0.000002943 0.000000646 40 1 0.000000224 -0.000001463 -0.000000807 41 1 -0.000000445 0.000003569 0.000000546 42 1 0.000000249 -0.000003045 0.000003451 43 1 0.000000547 -0.000003825 -0.000002000 44 1 -0.000000386 0.000001189 0.000006086 45 1 0.000000404 -0.000002620 -0.000001606 46 1 -0.000000196 0.000001923 -0.000000650 47 1 0.000000224 -0.000001302 -0.000001099 48 1 -0.000000373 0.000003271 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000026 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= -8.64D-12 DEPred=-6.70D-12 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.03667297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.54630 0.45370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 0.00000 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3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.268721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715051 2.562900 2 9 0 -3.569144 -1.141891 1.732314 3 9 0 -7.010471 -1.112022 -1.437619 4 8 0 -0.873478 0.289528 -1.258823 5 7 0 -2.130157 2.040753 0.730042 6 7 0 1.550131 -1.017928 0.230144 7 7 0 -1.822769 2.742864 -0.383032 8 7 0 -3.484062 3.761742 0.750038 9 7 0 8.660240 0.931256 -1.670423 10 6 0 -1.561191 -0.210096 -0.138945 11 6 0 -0.886811 -1.562555 0.256359 12 6 0 -1.437740 0.801622 1.025182 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805409 -2.514194 -0.940389 15 6 0 0.478306 -1.383661 0.866432 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519362 -0.243081 -1.770074 18 6 0 2.652040 -0.968858 1.055479 19 6 0 -5.304214 -1.134353 0.171262 20 6 0 -4.851056 -0.457115 -2.113406 21 6 0 -3.121533 2.659965 1.389445 22 6 0 2.404126 -1.316507 2.361225 23 6 0 -5.722505 -0.899724 -1.130315 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664992 3.762547 -0.327549 26 6 0 5.114076 -0.524575 1.273158 27 6 0 4.033031 -0.209971 -0.863101 28 6 0 6.325895 -0.140890 0.723260 29 6 0 5.239907 0.175353 -1.424878 30 6 0 6.396335 0.212355 -0.632987 31 6 0 7.644080 0.608564 -1.204822 32 1 0 -1.527241 -2.012064 1.021186 33 1 0 -0.379685 1.026511 1.181828 34 1 0 -1.858865 0.401617 1.947331 35 1 0 -0.152154 -2.101171 -1.710375 36 1 0 -1.796916 -2.678397 -1.369979 37 1 0 -0.404157 -3.480207 -0.623032 38 1 0 -1.071871 1.244840 -1.315717 39 1 0 -2.815577 0.094680 -2.522317 40 1 0 -5.989142 -1.481713 0.935499 41 1 0 -5.210970 -0.286985 -3.121825 42 1 0 -3.534967 2.283545 2.314786 43 1 0 3.087242 -1.361446 3.197298 44 1 0 -2.679230 4.528693 -1.090725 45 1 0 5.081666 -0.795665 2.323114 46 1 0 3.134198 -0.240135 -1.468357 47 1 0 7.219907 -0.113412 1.336958 48 1 0 5.293156 0.448454 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076304 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130551 4.811439 7 N 5.931098 4.755611 6.548630 2.772548 1.351436 8 N 7.156881 5.001772 6.401170 4.786120 2.189809 9 N 9.352730 12.862130 15.805074 9.564152 11.109720 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672955 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401001 5.659777 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959652 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140699 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641254 11.141070 5.200820 6.618300 25 C 7.073230 5.395743 6.623962 4.017295 2.090244 26 C 4.702502 8.717237 12.437767 6.551679 7.704206 27 C 4.977127 8.086886 11.095166 4.947720 6.751944 28 C 6.077594 9.996599 13.545153 7.479632 8.732951 29 C 6.294650 9.449994 12.317844 6.116706 7.901977 30 C 6.767109 10.331476 13.496068 7.297109 8.826208 31 C 8.191692 11.722937 14.757048 8.523702 10.066309 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596874 2.072908 34 H 3.416539 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944507 6.934647 2.537646 5.198429 36 H 4.784301 3.889199 5.444196 3.110253 5.176052 37 H 3.821161 4.586122 7.065072 3.851674 5.940613 38 H 5.208548 4.606881 6.390354 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867142 3.474774 6.139181 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186278 6.699519 44 H 8.006410 6.396641 7.120228 4.610804 3.131536 45 H 4.433271 8.677870 12.667398 7.033609 7.911608 46 H 4.909591 7.482797 10.182114 4.047952 6.144008 47 H 6.775666 10.845169 14.532693 8.509014 9.614181 48 H 7.118505 9.937710 12.445372 6.287127 8.240352 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.716006 12.702533 0.000000 10 C 3.235606 2.974554 4.501469 10.398354 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587509 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424878 4.416611 11.840966 1.535096 14 C 3.026141 5.383524 7.029943 10.099633 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525087 4.317707 4.702751 12.939255 2.577695 17 C 5.504636 3.703806 4.731894 12.236491 2.548745 18 C 1.377602 5.989166 7.753942 6.865817 4.444512 19 C 6.855587 5.240278 5.255443 14.236029 3.867907 20 C 6.839732 4.733348 5.278896 13.589663 3.844831 21 C 6.057666 2.198939 1.324455 12.294771 3.606646 22 C 2.315159 6.471173 7.940736 7.774675 4.816507 23 C 7.399733 5.388396 5.502328 14.508878 4.333005 24 C 2.454786 6.709725 8.604530 5.395753 5.557209 25 C 6.397751 1.323696 1.353540 11.750761 4.127450 26 C 3.746061 7.844676 9.621546 4.833155 6.830236 27 C 2.830684 6.575721 8.653520 4.833759 5.640898 28 C 4.880603 8.714394 10.557770 3.511179 7.934376 29 C 4.216333 7.586762 9.679881 3.511461 6.932325 30 C 5.073882 8.603466 10.589294 2.591980 7.984031 31 C 6.468447 9.739189 11.730284 1.163398 9.302866 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479697 2.160925 34 H 4.072480 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293153 7.178370 9.319629 2.833892 36 H 4.064514 5.510427 6.986868 11.066705 2.768306 37 H 3.257295 6.387227 7.988552 10.135153 3.502384 38 H 3.792716 1.917766 4.052259 9.743620 1.934182 39 H 5.279522 3.546137 4.960093 11.537762 2.710504 40 H 7.586387 6.078177 5.814090 15.073740 4.730559 41 H 7.581719 5.306682 5.862229 14.000041 4.714273 42 H 6.411215 3.228129 2.153158 12.900917 4.016819 43 H 3.359273 7.332962 8.684363 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910549 4.961049 45 H 4.111163 8.216790 9.829355 5.633541 7.108599 46 H 2.449313 5.886233 8.045972 5.652444 4.880053 47 H 5.847183 9.637773 11.398958 3.494314 8.904792 48 H 4.844582 7.763414 9.920099 3.495027 7.270881 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532324 24 C 4.942788 5.582763 7.054378 5.333770 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689289 8.338090 6.625608 4.732210 27 C 5.223746 5.875225 7.086117 5.359657 4.123700 28 C 7.366293 7.826462 9.445888 7.697779 5.979906 29 C 6.586620 7.140447 8.356285 6.634323 5.509398 30 C 7.548871 8.029289 9.459576 7.706729 6.310197 31 C 8.923279 9.353590 10.760042 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468561 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943457 6.408194 5.626055 43 H 4.947996 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836564 8.595459 6.947046 4.864009 46 H 4.570772 5.310895 6.255396 4.579367 3.716537 47 H 8.305817 8.711449 10.422772 8.680770 6.876344 48 H 7.048975 7.594088 8.615187 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309118 6.827447 4.543667 4.997740 22 C 6.662612 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809670 1.470285 9.275879 9.177871 25 C 4.912167 4.342336 7.250503 5.585153 5.076782 26 C 9.127196 9.158425 2.511253 10.494131 10.525076 27 C 8.140903 7.606730 2.482740 9.439732 8.975041 28 C 10.326637 10.156587 3.780623 11.685509 11.535637 29 C 9.462346 8.776050 3.762771 10.744370 10.134181 30 C 10.482938 9.991068 4.273865 11.805223 11.364138 31 C 11.829578 11.210140 5.702428 13.137339 12.573370 32 H 2.737797 3.858623 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169419 5.116661 35 H 4.551250 3.846317 4.098242 5.569473 4.994501 36 H 3.348455 3.009595 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803140 7.102326 4.405332 5.371424 43 H 7.581392 8.341028 2.220567 8.923284 9.593642 44 H 5.798489 4.892562 7.953093 6.368142 5.533623 45 H 9.240645 9.541343 2.745902 10.611865 10.883763 46 H 7.390988 6.660398 2.670816 8.642614 8.014203 47 H 11.251049 11.180446 4.655795 12.619619 12.559112 48 H 9.810316 8.867550 4.630082 11.036488 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822907 2.538639 9.811933 0.000000 25 C 2.090977 7.663044 5.632903 7.946340 0.000000 26 C 8.830633 3.025702 11.106255 1.403773 9.025274 27 C 8.031083 3.778099 9.783539 1.403212 7.805846 28 C 9.876361 4.409679 12.213743 2.425948 9.857843 29 C 9.165555 4.960028 11.018940 2.426825 8.749830 30 C 10.033486 5.219238 12.179915 2.803774 9.736775 31 C 11.262189 6.624175 13.451619 4.232355 10.816385 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824959 6.132056 4.663228 3.871271 34 H 2.646829 4.614797 5.108141 6.064801 4.137726 35 H 6.410500 4.871159 5.727893 4.901404 6.527615 36 H 6.153628 5.781469 4.316406 6.398549 6.582248 37 H 7.009701 4.633988 5.933047 5.355805 7.593166 38 H 3.677172 5.671239 5.124638 5.634722 3.139006 39 H 4.687876 7.285996 3.372942 7.434721 4.277024 40 H 5.057939 8.515101 2.162728 9.989808 6.336208 41 H 5.779431 9.439992 2.145514 9.850580 5.539738 42 H 1.081145 6.945168 5.175639 8.212553 3.150593 43 H 7.615049 1.080595 9.826141 2.948869 8.471602 44 H 3.136721 8.480732 6.223407 8.507917 1.081489 45 H 8.950173 2.727993 11.343152 2.165823 9.370914 46 H 7.464033 4.044412 8.887661 2.147325 7.138173 47 H 10.706996 5.068363 13.198930 3.408810 10.747319 48 H 9.519443 5.902180 11.178837 3.409979 8.883707 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709258 5.018236 6.821871 6.252936 7.061930 34 H 7.066417 6.556448 8.293550 7.862287 8.651138 35 H 6.254622 4.670148 7.192385 5.859896 7.028219 36 H 7.706291 6.351247 8.763598 7.593667 8.719458 37 H 6.540809 5.517311 7.632637 6.772114 7.738333 38 H 6.935347 5.327416 7.797732 6.402676 7.570089 39 H 8.812974 7.053315 9.703390 8.130296 9.404400 40 H 11.149510 10.261396 12.389633 11.593481 12.598811 41 H 11.224032 9.516267 12.161632 10.597840 11.881632 42 H 9.152949 8.578531 10.278495 9.768725 10.564561 43 H 2.917315 4.325189 4.254350 5.325433 5.300758 44 H 9.584314 8.219562 10.304748 9.043006 10.060128 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381622 3.252019 0.000000 34 H 10.014233 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739848 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319096 4.530185 4.581186 3.546101 40 H 13.957613 4.494126 6.149624 4.650798 6.438541 41 H 13.028017 5.806057 6.602122 6.116137 5.556535 42 H 11.839100 4.914938 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667337 5.397664 5.926731 44 H 11.043149 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844874 5.869346 7.053061 6.735447 46 H 4.596605 5.573739 4.579874 6.083539 3.784459 47 H 2.676157 8.956405 7.686175 9.113831 8.220992 48 H 2.676175 8.048882 6.773211 8.408149 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822004 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931738 6.133111 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701337 43 H 6.815378 5.592311 6.667702 8.347309 9.354729 44 H 7.266265 8.338895 3.663047 4.661386 7.154445 45 H 8.031096 6.780914 7.434431 9.307920 11.178503 46 H 5.501880 4.871611 4.463123 6.051674 9.516059 47 H 9.757548 8.561730 8.811079 10.753988 13.285797 48 H 7.827131 7.163646 6.518295 8.116594 11.943064 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610416 0.000000 44 H 5.807394 4.167790 9.291559 0.000000 45 H 11.655234 9.150299 2.249896 10.011722 0.000000 46 H 8.507525 8.072106 4.798737 7.528630 4.298429 47 H 13.207482 11.062046 4.700785 11.199807 2.451540 48 H 10.549783 10.209339 6.348170 9.061966 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364363071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2477 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3180 623. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003163 -0.000002110 2 9 0.000000312 -0.000002326 -0.000000770 3 9 -0.000000167 0.000001404 -0.000000204 4 8 -0.000000208 0.000001478 0.000000600 5 7 -0.000000017 -0.000001003 0.000002928 6 7 0.000000096 -0.000000252 -0.000001392 7 7 -0.000000156 0.000000359 0.000003781 8 7 -0.000000102 -0.000001102 0.000005329 9 7 -0.000000293 0.000002444 -0.000000039 10 6 -0.000000013 0.000000094 0.000000099 11 6 0.000000106 -0.000000389 -0.000001683 12 6 0.000000115 -0.000001355 0.000001325 13 6 -0.000000059 0.000000408 0.000000004 14 6 -0.000000017 0.000001091 -0.000002867 15 6 0.000000177 -0.000001045 -0.000001642 16 6 0.000000115 -0.000000787 -0.000000402 17 6 -0.000000249 0.000001985 0.000000349 18 6 0.000000188 -0.000001210 -0.000001470 19 6 0.000000096 -0.000000495 -0.000000467 20 6 -0.000000287 0.000002346 0.000000273 21 6 0.000000081 -0.000001905 0.000003860 22 6 0.000000412 -0.000002794 -0.000001845 23 6 -0.000000142 0.000001088 -0.000000145 24 6 0.000000114 -0.000000434 -0.000001168 25 6 -0.000000212 0.000000203 0.000005112 26 6 0.000000224 -0.000001343 -0.000001288 27 6 -0.000000118 0.000001234 -0.000000756 28 6 0.000000116 -0.000000610 -0.000000999 29 6 -0.000000211 0.000001987 -0.000000459 30 6 -0.000000114 0.000001063 -0.000000587 31 6 -0.000000234 0.000001824 -0.000000265 32 1 0.000000249 -0.000001353 -0.000002131 33 1 0.000000118 -0.000001498 0.000001437 34 1 0.000000275 -0.000002506 0.000000878 35 1 -0.000000159 0.000002071 -0.000002443 36 1 -0.000000072 0.000001577 -0.000002907 37 1 0.000000072 0.000000724 -0.000004106 38 1 -0.000000253 0.000001543 0.000001807 39 1 -0.000000385 0.000002944 0.000000659 40 1 0.000000207 -0.000001467 -0.000000813 41 1 -0.000000458 0.000003566 0.000000540 42 1 0.000000236 -0.000003039 0.000003439 43 1 0.000000539 -0.000003807 -0.000002026 44 1 -0.000000384 0.000001204 0.000006079 45 1 0.000000386 -0.000002643 -0.000001634 46 1 -0.000000211 0.000001940 -0.000000649 47 1 0.000000207 -0.000001329 -0.000001110 48 1 -0.000000393 0.000003278 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006079 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 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= -5.18D-11 DEPred=-3.27D-12 R= 1.59D+01 Trust test= 1.59D+01 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-1.49955271D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77825 0.22175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.233914D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715043 2.562902 2 9 0 -3.569145 -1.141895 1.732313 3 9 0 -7.010469 -1.112026 -1.437625 4 8 0 -0.873478 0.289532 -1.258821 5 7 0 -2.130161 2.040754 0.730044 6 7 0 1.550132 -1.017926 0.230145 7 7 0 -1.822772 2.742867 -0.383028 8 7 0 -3.484069 3.761740 0.750040 9 7 0 8.660243 0.931244 -1.670428 10 6 0 -1.561192 -0.210094 -0.138944 11 6 0 -0.886810 -1.562553 0.256360 12 6 0 -1.437743 0.801623 1.025185 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514191 -0.940387 15 6 0 0.478307 -1.383657 0.866434 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519361 -0.243079 -1.770074 18 6 0 2.652041 -0.968855 1.055480 19 6 0 -5.304214 -1.134357 0.171259 20 6 0 -4.851054 -0.457115 -2.113408 21 6 0 -3.121540 2.659963 1.389446 22 6 0 2.404127 -1.316499 2.361226 23 6 0 -5.722503 -0.899727 -1.130319 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664996 3.762548 -0.327545 26 6 0 5.114078 -0.524577 1.273156 27 6 0 4.033032 -0.209970 -0.863102 28 6 0 6.325898 -0.140895 0.723258 29 6 0 5.239909 0.175350 -1.424880 30 6 0 6.396337 0.212349 -0.632990 31 6 0 7.644082 0.608555 -1.204826 32 1 0 -1.527240 -2.012062 1.021187 33 1 0 -0.379689 1.026513 1.181833 34 1 0 -1.858869 0.401617 1.947333 35 1 0 -0.152152 -2.101167 -1.710374 36 1 0 -1.796914 -2.678395 -1.369977 37 1 0 -0.404154 -3.480203 -0.623031 38 1 0 -1.071871 1.244843 -1.315713 39 1 0 -2.815575 0.094684 -2.522316 40 1 0 -5.989142 -1.481719 0.935494 41 1 0 -5.210967 -0.286984 -3.121828 42 1 0 -3.534976 2.283541 2.314785 43 1 0 3.087242 -1.361435 3.197300 44 1 0 -2.679234 4.528695 -1.090721 45 1 0 5.081668 -0.795667 2.323112 46 1 0 3.134198 -0.240133 -1.468356 47 1 0 7.219910 -0.113419 1.336955 48 1 0 5.293157 0.448451 -2.473459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076301 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130551 4.811443 7 N 5.931094 4.755613 6.548631 2.772548 1.351436 8 N 7.156878 5.001773 6.401170 4.786119 2.189809 9 N 9.352730 12.862133 15.805074 9.564154 11.109730 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672952 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641256 11.141070 5.200821 6.618305 25 C 7.073226 5.395745 6.623963 4.017294 2.090244 26 C 4.702502 8.717240 12.437768 6.551679 7.704213 27 C 4.977127 8.086888 11.095166 4.947720 6.751950 28 C 6.077594 9.996603 13.545154 7.479633 8.732959 29 C 6.294650 9.449996 12.317843 6.116707 7.901985 30 C 6.767109 10.331479 13.496068 7.297111 8.826216 31 C 8.191692 11.722940 14.757048 8.523704 10.066318 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271524 3.895850 7.443262 2.596875 2.072908 34 H 3.416538 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944506 6.934645 2.537647 5.198429 36 H 4.784302 3.889196 5.444194 3.110255 5.176052 37 H 3.821163 4.586120 7.065071 3.851675 5.940613 38 H 5.208545 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867141 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186276 6.699518 44 H 8.006406 6.396643 7.120230 4.610804 3.131536 45 H 4.433271 8.677874 12.667400 7.033610 7.911614 46 H 4.909591 7.482798 10.182113 4.047952 6.144013 47 H 6.775666 10.845173 14.532694 8.509015 9.614189 48 H 7.118505 9.937712 12.445371 6.287129 8.240359 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716015 12.702546 0.000000 10 C 3.235607 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587513 2.428937 3.609078 10.452390 1.547258 13 C 4.676026 3.424879 4.416611 11.840968 1.535096 14 C 3.026140 5.383524 7.029942 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702751 12.939257 2.577695 17 C 5.504636 3.703807 4.731892 12.236491 2.548745 18 C 1.377602 5.989167 7.753945 6.865817 4.444513 19 C 6.855588 5.240279 5.255443 14.236030 3.867907 20 C 6.839732 4.733349 5.278895 13.589662 3.844831 21 C 6.057671 2.198939 1.324455 12.294784 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388398 5.502328 14.508878 4.333005 24 C 2.454786 6.709729 8.604537 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750773 4.127450 26 C 3.746061 7.844681 9.621554 4.833155 6.830238 27 C 2.830684 6.575725 8.653527 4.833759 5.640899 28 C 4.880603 8.714400 10.557780 3.511179 7.934378 29 C 4.216333 7.586769 9.679890 3.511461 6.932327 30 C 5.073882 8.603473 10.589304 2.591980 7.984034 31 C 6.468447 9.739198 11.730296 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968106 2.734437 4.159938 9.479707 2.160925 34 H 4.072484 3.303534 3.919849 11.136446 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833892 36 H 4.064513 5.510428 6.986867 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135147 3.502384 38 H 3.792717 1.917766 4.052259 9.743624 1.934183 39 H 5.279521 3.546137 4.960091 11.537762 2.710504 40 H 7.586387 6.078179 5.814091 15.073742 4.730559 41 H 7.581719 5.306683 5.862227 14.000040 4.714273 42 H 6.411220 3.228129 2.153158 12.900930 4.016818 43 H 3.359273 7.332958 8.684362 7.746580 5.836441 44 H 7.099100 2.103221 2.150437 11.910560 4.961050 45 H 4.111163 8.216795 9.829363 5.633541 7.108601 46 H 2.449313 5.886237 8.045977 5.652444 4.880054 47 H 5.847183 9.637780 11.398969 3.494314 8.904795 48 H 4.844582 7.763420 9.920108 3.495027 7.270883 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689294 8.338092 6.625605 4.732210 27 C 5.223746 5.875230 7.086118 5.359655 4.123700 28 C 7.366292 7.826469 9.445889 7.697776 5.979906 29 C 6.586620 7.140453 8.356286 6.634321 5.509398 30 C 7.548871 8.029296 9.459577 7.706727 6.310197 31 C 8.923279 9.353597 10.760044 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982579 45 H 6.362572 6.836569 8.595461 6.947044 4.864009 46 H 4.570772 5.310900 6.255396 4.579365 3.716537 47 H 8.305817 8.711456 10.422774 8.680767 6.876344 48 H 7.048975 7.594094 8.615188 6.951262 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827451 4.543667 4.997738 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809670 1.470285 9.275880 9.177871 25 C 4.912169 4.342336 7.250504 5.585155 5.076782 26 C 9.127198 9.158426 2.511253 10.494132 10.525076 27 C 8.140904 7.606730 2.482740 9.439733 8.975040 28 C 10.326639 10.156587 3.780623 11.685511 11.535637 29 C 9.462347 8.776049 3.762771 10.744371 10.134181 30 C 10.482940 9.991068 4.273865 11.805224 11.364138 31 C 11.829580 11.210141 5.702428 13.137341 12.573369 32 H 2.737797 3.858624 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569470 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528413 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102331 4.405330 5.371421 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798491 4.892562 7.953094 6.368144 5.533624 45 H 9.240647 9.541343 2.745902 10.611867 10.883764 46 H 7.390989 6.660397 2.670816 8.642614 8.014202 47 H 11.251051 11.180446 4.655795 12.619621 12.559113 48 H 9.810317 8.867550 4.630082 11.036489 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822913 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632904 7.946345 0.000000 26 C 8.830642 3.025702 11.106256 1.403773 9.025280 27 C 8.031090 3.778099 9.783539 1.403212 7.805851 28 C 9.876371 4.409679 12.213744 2.425948 9.857851 29 C 9.165564 4.960028 11.018939 2.426825 8.749838 30 C 10.033496 5.219238 12.179915 2.803774 9.736784 31 C 11.262200 6.624175 13.451620 4.232355 10.816395 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824958 6.132056 4.663234 3.871271 34 H 2.646829 4.614798 5.108140 6.064807 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153627 5.781469 4.316405 6.398547 6.582248 37 H 7.009700 4.633988 5.933046 5.355802 7.593166 38 H 3.677172 5.671236 5.124639 5.634723 3.139006 39 H 4.687874 7.285995 3.372942 7.434720 4.277023 40 H 5.057939 8.515102 2.162728 9.989810 6.336210 41 H 5.779428 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945170 5.175636 8.212560 3.150593 43 H 7.615048 1.080595 9.826142 2.948869 8.471599 44 H 3.136721 8.480730 6.223409 8.507921 1.081489 45 H 8.950181 2.727993 11.343153 2.165823 9.370919 46 H 7.464038 4.044412 8.887660 2.147325 7.138177 47 H 10.707007 5.068363 13.198931 3.408810 10.747328 48 H 9.519452 5.902180 11.178836 3.409979 8.883715 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709264 5.018243 6.821879 6.252944 7.061938 34 H 7.066424 6.556454 8.293557 7.862294 8.651145 35 H 6.254620 4.670146 7.192382 5.859894 7.028216 36 H 7.706289 6.351245 8.763596 7.593665 8.719456 37 H 6.540805 5.517307 7.632632 6.772110 7.738328 38 H 6.935349 5.327418 7.797734 6.402679 7.570092 39 H 8.812973 7.053314 9.703390 8.130295 9.404399 40 H 11.149513 10.261397 12.389635 11.593482 12.598813 41 H 11.224032 9.516265 12.161631 10.597839 11.881631 42 H 9.152959 8.578538 10.278506 9.768734 10.564572 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584319 8.219566 10.304755 9.043013 10.060136 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381631 3.252018 0.000000 34 H 10.014241 2.606447 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473907 4.854753 4.877652 1.774137 38 H 8.739852 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581185 3.546101 40 H 13.957615 4.494126 6.149624 4.650798 6.438539 41 H 13.028016 5.806058 6.602122 6.116136 5.556534 42 H 11.839113 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667335 5.397665 5.926731 44 H 11.043159 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869351 7.053068 6.735445 46 H 4.596605 5.573739 4.579880 6.083544 3.784458 47 H 2.676157 8.956405 7.686184 9.113839 8.220989 48 H 2.676175 8.048882 6.773220 8.408156 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357816 4.701336 43 H 6.815379 5.592312 6.667698 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154447 45 H 8.031094 6.780910 7.434432 9.307919 11.178506 46 H 5.501879 4.871608 4.463124 6.051673 9.516059 47 H 9.757546 8.561725 8.811082 10.753988 13.285800 48 H 7.827129 7.163642 6.518298 8.116593 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610418 0.000000 44 H 5.807395 4.167790 9.291555 0.000000 45 H 11.655234 9.150309 2.249896 10.011727 0.000000 46 H 8.507523 8.072111 4.798737 7.528633 4.298429 47 H 13.207482 11.062059 4.700785 11.199816 2.451540 48 H 10.549781 10.209348 6.348170 9.061974 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363164321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2812 2588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003131 -0.000002115 2 9 0.000000302 -0.000002323 -0.000000775 3 9 -0.000000203 0.000001403 -0.000000214 4 8 -0.000000214 0.000001511 0.000000606 5 7 -0.000000027 -0.000000924 0.000002906 6 7 0.000000061 -0.000000217 -0.000001383 7 7 -0.000000259 0.000000264 0.000003899 8 7 -0.000000188 -0.000001047 0.000005348 9 7 -0.000000318 0.000002446 -0.000000023 10 6 -0.000000056 0.000000071 0.000000136 11 6 0.000000091 -0.000000370 -0.000001694 12 6 0.000000087 -0.000001309 0.000001327 13 6 -0.000000099 0.000000393 -0.000000024 14 6 -0.000000023 0.000001095 -0.000002859 15 6 0.000000194 -0.000001091 -0.000001652 16 6 0.000000172 -0.000000762 -0.000000451 17 6 -0.000000190 0.000001977 0.000000431 18 6 0.000000212 -0.000001201 -0.000001435 19 6 0.000000092 -0.000000495 -0.000000456 20 6 -0.000000278 0.000002353 0.000000245 21 6 0.000000235 -0.000002064 0.000003845 22 6 0.000000406 -0.000002831 -0.000001865 23 6 -0.000000131 0.000001085 -0.000000112 24 6 0.000000110 -0.000000441 -0.000001167 25 6 -0.000000110 0.000000246 0.000005009 26 6 0.000000220 -0.000001344 -0.000001298 27 6 -0.000000120 0.000001237 -0.000000769 28 6 0.000000103 -0.000000611 -0.000001003 29 6 -0.000000223 0.000001981 -0.000000455 30 6 -0.000000120 0.000001061 -0.000000566 31 6 -0.000000169 0.000001837 -0.000000302 32 1 0.000000263 -0.000001359 -0.000002135 33 1 0.000000108 -0.000001506 0.000001436 34 1 0.000000290 -0.000002503 0.000000865 35 1 -0.000000158 0.000002069 -0.000002445 36 1 -0.000000070 0.000001574 -0.000002910 37 1 0.000000076 0.000000719 -0.000004109 38 1 -0.000000242 0.000001522 0.000001795 39 1 -0.000000399 0.000002936 0.000000648 40 1 0.000000204 -0.000001464 -0.000000811 41 1 -0.000000463 0.000003566 0.000000532 42 1 0.000000228 -0.000003018 0.000003446 43 1 0.000000538 -0.000003815 -0.000002025 44 1 -0.000000403 0.000001224 0.000006075 45 1 0.000000391 -0.000002638 -0.000001621 46 1 -0.000000214 0.000001932 -0.000000647 47 1 0.000000203 -0.000001320 -0.000001105 48 1 -0.000000393 0.000003279 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001648 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 0.000000020 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 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.54986896D-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= 5.36437102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 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0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000016 0.000004 NO Predicted change in Energy=-1.089182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715062 2.562900 2 9 0 -3.569143 -1.141883 1.732318 3 9 0 -7.010474 -1.112018 -1.437611 4 8 0 -0.873478 0.289520 -1.258828 5 7 0 -2.130150 2.040754 0.730033 6 7 0 1.550129 -1.017929 0.230146 7 7 0 -1.822764 2.742860 -0.383044 8 7 0 -3.484051 3.761746 0.750027 9 7 0 8.660233 0.931277 -1.670416 10 6 0 -1.561190 -0.210099 -0.138948 11 6 0 -0.886813 -1.562559 0.256360 12 6 0 -1.437735 0.801622 1.025177 13 6 0 -3.038174 -0.457748 -0.476158 14 6 0 -0.805412 -2.514200 -0.940385 15 6 0 0.478305 -1.383665 0.866433 16 6 0 -3.968968 -0.907072 0.462171 17 6 0 -3.519363 -0.243087 -1.770073 18 6 0 2.652039 -0.968863 1.055480 19 6 0 -5.304215 -1.134346 0.171269 20 6 0 -4.851058 -0.457120 -2.113403 21 6 0 -3.121523 2.659970 1.389437 22 6 0 2.404126 -1.316517 2.361225 23 6 0 -5.722507 -0.899722 -1.130309 24 6 0 3.948662 -0.565587 0.491679 25 6 0 -2.664984 3.762545 -0.327562 26 6 0 5.114078 -0.524594 1.273155 27 6 0 4.033024 -0.209948 -0.863093 28 6 0 6.325896 -0.140904 0.723259 29 6 0 5.239898 0.175381 -1.424869 30 6 0 6.396330 0.212365 -0.632983 31 6 0 7.644074 0.608580 -1.204817 32 1 0 -1.527244 -2.012064 1.021188 33 1 0 -0.379680 1.026509 1.181820 34 1 0 -1.858860 0.401621 1.947328 35 1 0 -0.152156 -2.101180 -1.710373 36 1 0 -1.796919 -2.678403 -1.369975 37 1 0 -0.404161 -3.480213 -0.623026 38 1 0 -1.071870 1.244831 -1.315725 39 1 0 -2.815579 0.094670 -2.522319 40 1 0 -5.989143 -1.481702 0.935508 41 1 0 -5.210973 -0.286992 -3.121823 42 1 0 -3.534955 2.283555 2.314780 43 1 0 3.087242 -1.361458 3.197298 44 1 0 -2.679222 4.528688 -1.090742 45 1 0 5.081672 -0.795705 2.323106 46 1 0 3.134187 -0.240098 -1.468344 47 1 0 7.219911 -0.113440 1.336952 48 1 0 5.293143 0.448501 -2.473444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611313 4.273462 6.297539 0.000000 5 N 5.076311 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336556 8.722053 3.130549 4.811433 7 N 5.931106 4.755609 6.548628 2.772547 1.351436 8 N 7.156888 5.001770 6.401171 4.786120 2.189808 9 N 9.352730 12.862123 15.805072 9.564146 11.109701 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139038 2.420101 2.919232 14 C 3.916034 4.082255 6.380920 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023839 4.306888 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260283 9.979988 4.401002 5.659773 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661314 21 C 5.959658 3.843438 6.110977 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140703 5.872964 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641250 11.141069 5.200819 6.618292 25 C 7.073238 5.395742 6.623962 4.017294 2.090244 26 C 4.702503 8.717236 12.437768 6.551682 7.704208 27 C 4.977127 8.086878 11.095163 4.947710 6.751920 28 C 6.077594 9.996597 13.545154 7.479633 8.732948 29 C 6.294650 9.449985 12.317840 6.116696 7.901951 30 C 6.767109 10.331470 13.496066 7.297105 8.826192 31 C 8.191692 11.722931 14.757047 8.523696 10.066291 32 H 2.767191 2.330724 6.076314 3.305022 4.107749 33 H 3.271537 3.895850 7.443262 2.596874 2.072908 34 H 3.416545 2.313807 6.347287 3.356036 2.059651 35 H 4.384789 4.944510 6.934650 2.537645 5.198428 36 H 4.784298 3.889203 5.444198 3.110252 5.176053 37 H 3.821155 4.586125 7.065074 3.851674 5.940613 38 H 5.208555 4.606880 6.390354 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851604 40 H 6.938148 2.570367 2.609881 5.841435 5.228933 41 H 8.360948 5.195106 2.599123 4.755731 5.454051 42 H 5.867148 3.474774 6.139185 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186282 6.699523 44 H 8.006418 6.396639 7.120227 4.610804 3.131536 45 H 4.433272 8.677872 12.667401 7.033618 7.911622 46 H 4.909591 7.482787 10.182109 4.047935 6.143973 47 H 6.775666 10.845168 14.532695 8.509018 9.614184 48 H 7.118505 9.937699 12.445367 6.287112 8.240316 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613482 10.715987 12.702508 0.000000 10 C 3.235604 2.974554 4.501469 10.398347 0.000000 11 C 2.497198 4.452131 5.944541 10.053744 1.562114 12 C 3.587502 2.428937 3.609078 10.452367 1.547258 13 C 4.676023 3.424876 4.416612 11.840961 1.535096 14 C 3.026144 5.383523 7.029943 10.099638 2.553896 15 C 1.299012 4.887159 6.495311 8.873472 2.558826 16 C 5.525085 4.317705 4.702750 12.939249 2.577695 17 C 5.504636 3.703806 4.731895 12.236487 2.548745 18 C 1.377602 5.989165 7.753938 6.865817 4.444511 19 C 6.855586 5.240276 5.255443 14.236025 3.867906 20 C 6.839732 4.733347 5.278898 13.589660 3.844831 21 C 6.057659 2.198939 1.324455 12.294749 3.606646 22 C 2.315159 6.471178 7.940739 7.774675 4.816509 23 C 7.399733 5.388395 5.502330 14.508875 4.333005 24 C 2.454786 6.709718 8.604521 5.395753 5.557206 25 C 6.397746 1.323696 1.353540 11.750739 4.127449 26 C 3.746061 7.844681 9.621548 4.833155 6.830238 27 C 2.830684 6.575695 8.653492 4.833759 5.640888 28 C 4.880602 8.714393 10.557767 3.511179 7.934376 29 C 4.216333 7.586735 9.679849 3.511461 6.932316 30 C 5.073882 8.603451 10.589275 2.591980 7.984026 31 C 6.468447 9.739172 11.730261 1.163398 9.302860 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968093 2.734438 4.159938 9.479680 2.160925 34 H 4.072473 3.303534 3.919849 11.136422 2.194391 35 H 2.799432 5.293152 7.178370 9.319634 2.833892 36 H 4.064516 5.510426 6.986869 11.066710 2.768307 37 H 3.257299 6.387226 7.988552 10.135162 3.502384 38 H 3.792714 1.917766 4.052260 9.743610 1.934183 39 H 5.279521 3.546137 4.960096 11.537759 2.710504 40 H 7.586385 6.078175 5.814089 15.073736 4.730559 41 H 7.581719 5.306682 5.862232 14.000040 4.714273 42 H 6.411208 3.228129 2.153158 12.900893 4.016820 43 H 3.359273 7.332969 8.684367 7.746580 5.836444 44 H 7.099093 2.103221 2.150437 11.910526 4.961049 45 H 4.111163 8.216807 9.829372 5.633541 7.108605 46 H 2.449312 5.886194 8.045931 5.652445 4.880038 47 H 5.847182 9.637780 11.398962 3.494314 8.904794 48 H 4.844581 7.763375 9.920055 3.495028 7.270868 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815510 4.490970 17 C 3.574599 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456656 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749001 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534025 3.634220 6.128987 5.439052 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942788 5.582755 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689289 8.338092 6.625606 4.732210 27 C 5.223746 5.875205 7.086110 5.359666 4.123700 28 C 7.366292 7.826460 9.445887 7.697779 5.979906 29 C 6.586620 7.140426 8.356278 6.634331 5.509398 30 C 7.548871 8.029277 9.459572 7.706734 6.310196 31 C 8.923279 9.353576 10.760038 9.011964 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236821 3.133356 35 H 2.167457 4.190729 3.543057 1.090968 2.748134 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751513 39 H 3.766643 3.870783 2.131077 3.653695 4.951645 40 H 5.147965 5.092831 3.427755 5.608573 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626053 43 H 4.947996 5.465569 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036973 7.289447 6.982581 45 H 6.362572 6.836574 8.595464 6.947040 4.864009 46 H 4.570771 5.310867 6.255386 4.579381 3.716537 47 H 8.305817 8.711450 10.422774 8.680767 6.876344 48 H 7.048975 7.594061 8.615177 6.951277 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309121 6.827442 4.543668 4.997743 22 C 6.662611 7.301206 1.373788 8.015461 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809670 1.470285 9.275877 9.177870 25 C 4.912166 4.342337 7.250500 5.585152 5.076783 26 C 9.127196 9.158427 2.511253 10.494131 10.525078 27 C 8.140896 7.606725 2.482740 9.439727 8.975037 28 C 10.326636 10.156588 3.780623 11.685508 11.535638 29 C 9.462339 8.776044 3.762771 10.744365 10.134177 30 C 10.482934 9.991065 4.273865 11.805219 11.364136 31 C 11.829573 11.210137 5.702428 13.137336 12.573368 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631637 5.471888 5.749163 34 H 2.893255 4.122134 4.798106 4.169419 5.116661 35 H 4.551253 3.846318 4.098243 5.569475 4.994502 36 H 3.348458 3.009595 5.347765 4.130456 3.848968 37 H 4.528417 4.636722 4.297048 5.490403 5.579894 38 H 4.023031 2.900096 4.938679 5.077833 4.220805 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803144 7.102320 4.405335 5.371428 43 H 7.581391 8.341029 2.220567 8.923283 9.593643 44 H 5.798488 4.892562 7.953092 6.368140 5.533623 45 H 9.240648 9.541348 2.745902 10.611868 10.883767 46 H 7.390979 6.660390 2.670816 8.642606 8.014197 47 H 11.251049 11.180448 4.655795 12.619619 12.559115 48 H 9.810307 8.867542 4.630082 11.036481 10.190908 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822896 2.538640 9.811932 0.000000 25 C 2.090977 7.663049 5.632902 7.946332 0.000000 26 C 8.830634 3.025703 11.106256 1.403773 9.025279 27 C 8.031056 3.778099 9.783536 1.403212 7.805818 28 C 9.876356 4.409680 12.213743 2.425948 9.857842 29 C 9.165526 4.960028 11.018935 2.426825 8.749799 30 C 10.033468 5.219238 12.179912 2.803774 9.736758 31 C 11.262168 6.624175 13.451617 4.232355 10.816364 32 H 4.950277 4.211313 4.844221 5.688429 6.038186 33 H 3.198282 3.824963 6.132056 4.663219 3.871272 34 H 2.646829 4.614797 5.108141 6.064793 4.137726 35 H 6.410500 4.871158 5.727895 4.901407 6.527614 36 H 6.153630 5.781467 4.316409 6.398551 6.582247 37 H 7.009701 4.633985 5.933048 5.355809 7.593166 38 H 3.677172 5.671244 5.124638 5.634719 3.139006 39 H 4.687878 7.285998 3.372942 7.434721 4.277026 40 H 5.057939 8.515099 2.162728 9.989806 6.336206 41 H 5.779434 9.439993 2.145514 9.850580 5.539739 42 H 1.081145 6.945168 5.175643 8.212542 3.150593 43 H 7.615051 1.080595 9.826141 2.948870 8.471608 44 H 3.136721 8.480738 6.223406 8.507911 1.081489 45 H 8.950186 2.727994 11.343155 2.165823 9.370932 46 H 7.463995 4.044412 8.887654 2.147325 7.138132 47 H 10.706998 5.068363 13.198931 3.408810 10.747325 48 H 9.519404 5.902180 11.178831 3.409979 8.883663 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709259 5.018212 6.821867 6.252912 7.061915 34 H 7.066416 6.556430 8.293545 7.862268 8.651125 35 H 6.254620 4.670158 7.192385 5.859906 7.028223 36 H 7.706290 6.351255 8.763598 7.593675 8.719462 37 H 6.540806 5.517325 7.632636 6.772129 7.738340 38 H 6.935352 5.327400 7.797733 6.402660 7.570081 39 H 8.812977 7.053310 9.703392 8.130290 9.404398 40 H 11.149510 10.261391 12.389631 11.593475 12.598808 41 H 11.224035 9.516264 12.161634 10.597837 11.881631 42 H 9.152948 8.578505 10.278488 9.768696 10.564542 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219534 10.304748 9.042975 10.060111 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381606 3.252020 0.000000 34 H 10.014219 2.606450 1.778893 0.000000 35 H 8.269195 3.059450 4.266027 4.749276 0.000000 36 H 9.998194 2.496876 4.716630 4.527127 1.776036 37 H 9.046038 2.473907 4.854752 4.877653 1.774137 38 H 8.739839 4.034340 2.600869 3.460906 3.492479 39 H 10.554821 4.319094 4.530185 4.581187 3.546101 40 H 13.957609 4.494126 6.149623 4.650798 6.438544 41 H 13.028016 5.806055 6.602123 6.116138 5.556537 42 H 11.839079 4.914940 3.580437 2.546762 6.846246 43 H 6.635087 5.143172 4.667342 5.397665 5.926730 44 H 11.043129 6.969128 4.766308 5.189946 7.122159 45 H 4.580847 6.844874 5.869358 7.053069 6.735442 46 H 4.596605 5.573740 4.579839 6.083514 3.784476 47 H 2.676157 8.956405 7.686177 9.113831 8.220989 48 H 2.676175 8.048883 6.773180 8.408125 6.060894 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711903 2.412315 0.000000 40 H 4.931742 6.133114 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420220 7.187044 4.508470 5.357822 4.701339 43 H 6.815376 5.592307 6.667708 8.347312 9.354726 44 H 7.266264 8.338894 3.663047 4.661387 7.154442 45 H 8.031091 6.780903 7.434444 9.307926 11.178505 46 H 5.501892 4.871634 4.463096 6.051665 9.516052 47 H 9.757546 8.561726 8.811085 10.753991 13.285796 48 H 7.827142 7.163667 6.518270 8.116585 11.943057 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485520 7.610417 0.000000 44 H 5.807394 4.167791 9.291566 0.000000 45 H 11.655239 9.150310 2.249898 10.011743 0.000000 46 H 8.507520 8.072071 4.798737 7.528588 4.298429 47 H 13.207485 11.062046 4.700786 11.199816 2.451540 48 H 10.549777 10.209301 6.348171 9.061920 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366842036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3592 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3077 374. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000441 -0.000003215 -0.000002110 2 9 0.000000327 -0.000002339 -0.000000737 3 9 -0.000000093 0.000001410 -0.000000185 4 8 -0.000000177 0.000001434 0.000000580 5 7 0.000000023 -0.000001177 0.000002978 6 7 0.000000139 -0.000000277 -0.000001382 7 7 -0.000000022 0.000000480 0.000003622 8 7 0.000000086 -0.000001175 0.000005237 9 7 -0.000000243 0.000002459 -0.000000066 10 6 0.000000051 0.000000120 0.000000031 11 6 0.000000130 -0.000000418 -0.000001627 12 6 0.000000150 -0.000001389 0.000001292 13 6 -0.000000016 0.000000432 0.000000031 14 6 -0.000000012 0.000001073 -0.000002878 15 6 0.000000187 -0.000000994 -0.000001630 16 6 0.000000007 -0.000000823 -0.000000342 17 6 -0.000000344 0.000001995 0.000000224 18 6 0.000000150 -0.000001232 -0.000001528 19 6 0.000000112 -0.000000490 -0.000000481 20 6 -0.000000313 0.000002329 0.000000323 21 6 -0.000000126 -0.000001653 0.000003833 22 6 0.000000420 -0.000002742 -0.000001827 23 6 -0.000000157 0.000001100 -0.000000203 24 6 0.000000108 -0.000000433 -0.000001186 25 6 -0.000000446 0.000000215 0.000005293 26 6 0.000000264 -0.000001333 -0.000001267 27 6 -0.000000120 0.000001240 -0.000000771 28 6 0.000000135 -0.000000602 -0.000001021 29 6 -0.000000180 0.000001979 -0.000000426 30 6 -0.000000066 0.000001072 -0.000000634 31 6 -0.000000383 0.000001781 -0.000000187 32 1 0.000000235 -0.000001345 -0.000002134 33 1 0.000000150 -0.000001491 0.000001439 34 1 0.000000246 -0.000002524 0.000000914 35 1 -0.000000151 0.000002083 -0.000002449 36 1 -0.000000079 0.000001582 -0.000002907 37 1 0.000000063 0.000000735 -0.000004100 38 1 -0.000000281 0.000001566 0.000001841 39 1 -0.000000362 0.000002958 0.000000670 40 1 0.000000210 -0.000001471 -0.000000817 41 1 -0.000000454 0.000003567 0.000000555 42 1 0.000000236 -0.000003070 0.000003452 43 1 0.000000548 -0.000003793 -0.000002029 44 1 -0.000000353 0.000001135 0.000006119 45 1 0.000000368 -0.000002627 -0.000001634 46 1 -0.000000203 0.000001925 -0.000000650 47 1 0.000000196 -0.000001315 -0.000001106 48 1 -0.000000399 0.000003256 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006119 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000036 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.64D-11 DEPred=-1.09D-12 R=-1.50D+01 Trust test=-1.50D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.17168189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.10462 0.89538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 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2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D86 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11639 -0.00000 -0.00001 -0.00000 -0.00001 -3.11640 D90 0.02557 -0.00000 -0.00001 -0.00000 -0.00001 0.02556 D91 0.02444 -0.00000 -0.00001 -0.00000 -0.00001 0.02443 D92 -3.11678 -0.00000 -0.00001 -0.00000 -0.00001 -3.11679 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.362818D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715055 2.562899 2 9 0 -3.569143 -1.141889 1.732315 3 9 0 -7.010473 -1.112021 -1.437617 4 8 0 -0.873478 0.289526 -1.258825 5 7 0 -2.130155 2.040753 0.730040 6 7 0 1.550131 -1.017928 0.230144 7 7 0 -1.822768 2.742863 -0.383035 8 7 0 -3.484058 3.761743 0.750037 9 7 0 8.660238 0.931262 -1.670420 10 6 0 -1.561191 -0.210097 -0.138946 11 6 0 -0.886812 -1.562556 0.256358 12 6 0 -1.437738 0.801622 1.025181 13 6 0 -3.038174 -0.457747 -0.476159 14 6 0 -0.805410 -2.514195 -0.940389 15 6 0 0.478306 -1.383662 0.866432 16 6 0 -3.968969 -0.907075 0.462168 17 6 0 -3.519363 -0.243082 -1.770074 18 6 0 2.652039 -0.968859 1.055479 19 6 0 -5.304215 -1.134351 0.171264 20 6 0 -4.851057 -0.457116 -2.113405 21 6 0 -3.121530 2.659966 1.389444 22 6 0 2.404126 -1.316510 2.361224 23 6 0 -5.722505 -0.899723 -1.130313 24 6 0 3.948664 -0.565586 0.491677 25 6 0 -2.664989 3.762547 -0.327551 26 6 0 5.114076 -0.524578 1.273158 27 6 0 4.033030 -0.209967 -0.863100 28 6 0 6.325895 -0.140891 0.723261 29 6 0 5.239906 0.175358 -1.424877 30 6 0 6.396333 0.212357 -0.632986 31 6 0 7.644078 0.608568 -1.204820 32 1 0 -1.527242 -2.012064 1.021185 33 1 0 -0.379684 1.026510 1.181826 34 1 0 -1.858864 0.401617 1.947330 35 1 0 -0.152154 -2.101173 -1.710375 36 1 0 -1.796917 -2.678398 -1.369979 37 1 0 -0.404158 -3.480208 -0.623031 38 1 0 -1.071871 1.244838 -1.315719 39 1 0 -2.815578 0.094678 -2.522318 40 1 0 -5.989142 -1.481710 0.935501 41 1 0 -5.210972 -0.286986 -3.121824 42 1 0 -3.534963 2.283548 2.314785 43 1 0 3.087241 -1.361449 3.197298 44 1 0 -2.679227 4.528692 -1.090728 45 1 0 5.081666 -0.795671 2.323113 46 1 0 3.134196 -0.240130 -1.468355 47 1 0 7.219907 -0.113414 1.336958 48 1 0 5.293154 0.448462 -2.473455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076306 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722053 3.130550 4.811437 7 N 5.931100 4.755611 6.548630 2.772548 1.351436 8 N 7.156883 5.001772 6.401172 4.786120 2.189809 9 N 9.352730 12.862128 15.805074 9.564151 11.109715 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672956 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959653 3.843440 6.110976 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140700 5.872962 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641252 11.141070 5.200820 6.618297 25 C 7.073232 5.395743 6.623963 4.017295 2.090244 26 C 4.702503 8.717236 12.437767 6.551679 7.704205 27 C 4.977127 8.086884 11.095166 4.947718 6.751939 28 C 6.077594 9.996598 13.545153 7.479632 8.732949 29 C 6.294650 9.449992 12.317843 6.116704 7.901972 30 C 6.767109 10.331474 13.496068 7.297108 8.826204 31 C 8.191692 11.722935 14.757048 8.523701 10.066304 32 H 2.767191 2.330723 6.076315 3.305022 4.107749 33 H 3.271531 3.895850 7.443262 2.596874 2.072908 34 H 3.416541 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944508 6.934649 2.537646 5.198429 36 H 4.784300 3.889200 5.444197 3.110252 5.176052 37 H 3.821159 4.586123 7.065073 3.851674 5.940613 38 H 5.208550 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454050 42 H 5.867143 3.474775 6.139183 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186279 6.699520 44 H 8.006412 6.396641 7.120228 4.610804 3.131536 45 H 4.433271 8.677870 12.667399 7.033611 7.911609 46 H 4.909591 7.482795 10.182114 4.047949 6.144002 47 H 6.775666 10.845168 14.532693 8.509015 9.614179 48 H 7.118505 9.937708 12.445372 6.287125 8.240345 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613482 10.716001 12.702526 0.000000 10 C 3.235605 2.974554 4.501469 10.398352 0.000000 11 C 2.497198 4.452131 5.944541 10.053744 1.562114 12 C 3.587507 2.428937 3.609078 10.452378 1.547258 13 C 4.676025 3.424877 4.416612 11.840965 1.535096 14 C 3.026142 5.383523 7.029943 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317707 4.702751 12.939253 2.577695 17 C 5.504636 3.703806 4.731895 12.236490 2.548745 18 C 1.377602 5.989166 7.753940 6.865817 4.444512 19 C 6.855587 5.240277 5.255444 14.236028 3.867906 20 C 6.839733 4.733348 5.278898 13.589663 3.844831 21 C 6.057664 2.198939 1.324455 12.294765 3.606646 22 C 2.315159 6.471174 7.940736 7.774675 4.816507 23 C 7.399733 5.388396 5.502330 14.508878 4.333005 24 C 2.454786 6.709723 8.604527 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750755 4.127450 26 C 3.746061 7.844676 9.621544 4.833155 6.830236 27 C 2.830684 6.575715 8.653514 4.833759 5.640896 28 C 4.880603 8.714392 10.557767 3.511179 7.934375 29 C 4.216333 7.586756 9.679873 3.511461 6.932323 30 C 5.073882 8.603462 10.589288 2.591980 7.984030 31 C 6.468447 9.739185 11.730277 1.163398 9.302864 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734438 4.159938 9.479692 2.160925 34 H 4.072478 3.303534 3.919849 11.136433 2.194391 35 H 2.799430 5.293153 7.178370 9.319630 2.833892 36 H 4.064515 5.510427 6.986869 11.066707 2.768306 37 H 3.257296 6.387227 7.988552 10.135155 3.502384 38 H 3.792716 1.917766 4.052260 9.743618 1.934183 39 H 5.279522 3.546137 4.960095 11.537762 2.710504 40 H 7.586386 6.078177 5.814091 15.073739 4.730559 41 H 7.581720 5.306682 5.862231 14.000041 4.714273 42 H 6.411213 3.228129 2.153158 12.900910 4.016819 43 H 3.359273 7.332963 8.684363 7.746580 5.836443 44 H 7.099096 2.103221 2.150437 11.910542 4.961049 45 H 4.111163 8.216792 9.829355 5.633541 7.108600 46 H 2.449313 5.886226 8.045964 5.652444 4.880050 47 H 5.847183 9.637773 11.398956 3.494314 8.904792 48 H 4.844582 7.763406 9.920090 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534025 3.634220 6.128987 5.439052 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582760 7.054377 5.333771 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689288 8.338090 6.625608 4.732210 27 C 5.223746 5.875221 7.086116 5.359659 4.123700 28 C 7.366293 7.826461 9.445887 7.697780 5.979906 29 C 6.586620 7.140442 8.356284 6.634325 5.509398 30 C 7.548871 8.029286 9.459575 7.706731 6.310197 31 C 8.923279 9.353586 10.760041 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626054 43 H 4.947996 5.465566 7.199422 5.796724 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836564 8.595460 6.947045 4.864009 46 H 4.570772 5.310890 6.255395 4.579369 3.716537 47 H 8.305817 8.711447 10.422772 8.680770 6.876344 48 H 7.048975 7.594082 8.615186 6.951267 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309120 6.827445 4.543668 4.997742 22 C 6.662611 7.301205 1.373788 8.015461 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925048 7.809670 1.470285 9.275878 9.177871 25 C 4.912168 4.342337 7.250502 5.585154 5.076783 26 C 9.127196 9.158426 2.511253 10.494130 10.525077 27 C 8.140901 7.606730 2.482740 9.439731 8.975041 28 C 10.326636 10.156587 3.780624 11.685508 11.535637 29 C 9.462344 8.776049 3.762771 10.744369 10.134181 30 C 10.482937 9.991067 4.273865 11.805222 11.364138 31 C 11.829577 11.210140 5.702428 13.137338 12.573370 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492567 3.631640 5.471888 5.749163 34 H 2.893255 4.122134 4.798109 4.169419 5.116661 35 H 4.551251 3.846318 4.098242 5.569474 4.994502 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102324 4.405334 5.371426 43 H 7.581391 8.341028 2.220567 8.923283 9.593642 44 H 5.798490 4.892562 7.953093 6.368142 5.533624 45 H 9.240645 9.541344 2.745902 10.611865 10.883764 46 H 7.390987 6.660397 2.670816 8.642613 8.014203 47 H 11.251048 11.180446 4.655795 12.619618 12.559113 48 H 9.810315 8.867549 4.630082 11.036487 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822903 2.538639 9.811932 0.000000 25 C 2.090977 7.663045 5.632903 7.946337 0.000000 26 C 8.830631 3.025702 11.106255 1.403773 9.025273 27 C 8.031077 3.778099 9.783539 1.403212 7.805840 28 C 9.876357 4.409680 12.213743 2.425948 9.857841 29 C 9.165548 4.960028 11.018939 2.426825 8.749823 30 C 10.033480 5.219238 12.179914 2.803774 9.736770 31 C 11.262182 6.624175 13.451619 4.232355 10.816379 32 H 4.950277 4.211313 4.844222 5.688429 6.038187 33 H 3.198281 3.824960 6.132056 4.663225 3.871271 34 H 2.646829 4.614797 5.108141 6.064799 4.137726 35 H 6.410501 4.871159 5.727894 4.901405 6.527615 36 H 6.153629 5.781469 4.316407 6.398549 6.582248 37 H 7.009701 4.633987 5.933048 5.355806 7.593166 38 H 3.677172 5.671240 5.124639 5.634721 3.139007 39 H 4.687877 7.285996 3.372942 7.434721 4.277025 40 H 5.057940 8.515100 2.162728 9.989808 6.336208 41 H 5.779432 9.439992 2.145514 9.850581 5.539739 42 H 1.081145 6.945167 5.175641 8.212549 3.150593 43 H 7.615048 1.080595 9.826141 2.948870 8.471603 44 H 3.136721 8.480733 6.223408 8.507915 1.081489 45 H 8.950173 2.727993 11.343153 2.165823 9.370915 46 H 7.464026 4.044412 8.887660 2.147325 7.138165 47 H 10.706993 5.068363 13.198930 3.408810 10.747318 48 H 9.519434 5.902180 11.178836 3.409979 8.883698 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709256 5.018231 6.821869 6.252931 7.061926 34 H 7.066416 6.556444 8.293547 7.862283 8.651134 35 H 6.254622 4.670150 7.192385 5.859898 7.028220 36 H 7.706292 6.351248 8.763599 7.593669 8.719459 37 H 6.540810 5.517314 7.632638 6.772118 7.738335 38 H 6.935348 5.327413 7.797731 6.402673 7.570087 39 H 8.812974 7.053314 9.703391 8.130295 9.404400 40 H 11.149510 10.261395 12.389632 11.593480 12.598810 41 H 11.224033 9.516267 12.161633 10.597841 11.881632 42 H 9.152946 8.578525 10.278491 9.768718 10.564555 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584313 8.219556 10.304746 9.042999 10.060123 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381618 3.252019 0.000000 34 H 10.014229 2.606449 1.778893 0.000000 35 H 8.269191 3.059450 4.266028 4.749276 0.000000 36 H 9.998190 2.496876 4.716630 4.527126 1.776036 37 H 9.046031 2.473906 4.854752 4.877653 1.774137 38 H 8.739846 4.034339 2.600869 3.460906 3.492480 39 H 10.554823 4.319095 4.530185 4.581186 3.546102 40 H 13.957612 4.494126 6.149624 4.650798 6.438542 41 H 13.028017 5.806056 6.602122 6.116137 5.556536 42 H 11.839094 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667338 5.397664 5.926730 44 H 11.043144 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844874 5.869346 7.053061 6.735447 46 H 4.596605 5.573739 4.579868 6.083534 3.784462 47 H 2.676157 8.956405 7.686174 9.113829 8.220992 48 H 2.676175 8.048882 6.773205 8.408144 6.060883 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931740 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420218 7.187043 4.508470 5.357820 4.701339 43 H 6.815378 5.592310 6.667703 8.347310 9.354727 44 H 7.266265 8.338895 3.663047 4.661386 7.154445 45 H 8.031096 6.780913 7.434433 9.307921 11.178503 46 H 5.501882 4.871615 4.463118 6.051673 9.516058 47 H 9.757549 8.561730 8.811079 10.753988 13.285796 48 H 7.827133 7.163650 6.518290 8.116593 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485519 7.610415 0.000000 44 H 5.807395 4.167790 9.291560 0.000000 45 H 11.655235 9.150298 2.249897 10.011724 0.000000 46 H 8.507525 8.072099 4.798737 7.528622 4.298429 47 H 13.207483 11.062043 4.700785 11.199807 2.451540 48 H 10.549783 10.209330 6.348171 9.061957 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364789192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2347 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003160 -0.000002091 2 9 0.000000335 -0.000002336 -0.000000712 3 9 -0.000000072 0.000001421 -0.000000181 4 8 -0.000000166 0.000001422 0.000000578 5 7 -0.000000012 -0.000001259 0.000003189 6 7 0.000000093 -0.000000242 -0.000001370 7 7 0.000000009 0.000000525 0.000003376 8 7 0.000000198 -0.000001391 0.000005197 9 7 -0.000000206 0.000002479 -0.000000077 10 6 0.000000082 0.000000069 0.000000032 11 6 0.000000141 -0.000000414 -0.000001672 12 6 0.000000187 -0.000001506 0.000001282 13 6 0.000000040 0.000000458 0.000000078 14 6 -0.000000014 0.000001102 -0.000002859 15 6 0.000000218 -0.000001031 -0.000001663 16 6 -0.000000034 -0.000000830 -0.000000319 17 6 -0.000000376 0.000001996 0.000000158 18 6 0.000000144 -0.000001201 -0.000001509 19 6 0.000000061 -0.000000476 -0.000000552 20 6 -0.000000327 0.000002321 0.000000332 21 6 -0.000000244 -0.000001422 0.000003810 22 6 0.000000417 -0.000002814 -0.000001836 23 6 -0.000000145 0.000001089 -0.000000148 24 6 0.000000095 -0.000000436 -0.000001186 25 6 -0.000000534 0.000000364 0.000005411 26 6 0.000000309 -0.000001341 -0.000001270 27 6 -0.000000089 0.000001262 -0.000000808 28 6 0.000000154 -0.000000556 -0.000001232 29 6 -0.000000024 0.000002006 -0.000000325 30 6 0.000000036 0.000001113 -0.000000658 31 6 -0.000000660 0.000001683 -0.000000072 32 1 0.000000220 -0.000001353 -0.000002116 33 1 0.000000174 -0.000001477 0.000001431 34 1 0.000000234 -0.000002518 0.000000921 35 1 -0.000000157 0.000002078 -0.000002443 36 1 -0.000000092 0.000001575 -0.000002915 37 1 0.000000068 0.000000729 -0.000004101 38 1 -0.000000302 0.000001583 0.000001847 39 1 -0.000000350 0.000002953 0.000000654 40 1 0.000000226 -0.000001459 -0.000000816 41 1 -0.000000440 0.000003563 0.000000557 42 1 0.000000277 -0.000003078 0.000003433 43 1 0.000000555 -0.000003808 -0.000002019 44 1 -0.000000343 0.000001110 0.000006114 45 1 0.000000364 -0.000002670 -0.000001618 46 1 -0.000000230 0.000001947 -0.000000641 47 1 0.000000165 -0.000001351 -0.000001107 48 1 -0.000000428 0.000003279 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006114 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000059 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= -4.96D-11 DEPred=-5.36D-12 R= 9.24D+00 Trust test= 9.24D+00 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.21786195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39996 0.60004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 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0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 0.00000 -0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 -0.00000 0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 -0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 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-3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.932044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562905 2 9 0 -3.569146 -1.141894 1.732313 3 9 0 -7.010468 -1.112029 -1.437626 4 8 0 -0.873477 0.289532 -1.258820 5 7 0 -2.130163 2.040754 0.730043 6 7 0 1.550133 -1.017926 0.230146 7 7 0 -1.822772 2.742867 -0.383029 8 7 0 -3.484071 3.761740 0.750036 9 7 0 8.660242 0.931243 -1.670430 10 6 0 -1.561192 -0.210094 -0.138943 11 6 0 -0.886810 -1.562552 0.256362 12 6 0 -1.437744 0.801625 1.025185 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514191 -0.940384 15 6 0 0.478307 -1.383655 0.866436 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519360 -0.243080 -1.770074 18 6 0 2.652041 -0.968853 1.055481 19 6 0 -5.304213 -1.134358 0.171258 20 6 0 -4.851053 -0.457117 -2.113409 21 6 0 -3.121543 2.659963 1.389443 22 6 0 2.404127 -1.316495 2.361228 23 6 0 -5.722502 -0.899729 -1.130320 24 6 0 3.948666 -0.565585 0.491677 25 6 0 -2.664997 3.762548 -0.327548 26 6 0 5.114081 -0.524588 1.273153 27 6 0 4.033030 -0.209960 -0.863099 28 6 0 6.325900 -0.140906 0.723254 29 6 0 5.239906 0.175359 -1.424878 30 6 0 6.396337 0.212348 -0.632991 31 6 0 7.644082 0.608554 -1.204827 32 1 0 -1.527240 -2.012060 1.021189 33 1 0 -0.379690 1.026515 1.181833 34 1 0 -1.858871 0.401618 1.947333 35 1 0 -0.152151 -2.101168 -1.710371 36 1 0 -1.796913 -2.678396 -1.369974 37 1 0 -0.404153 -3.480204 -0.623026 38 1 0 -1.071871 1.244843 -1.315712 39 1 0 -2.815574 0.094683 -2.522316 40 1 0 -5.989142 -1.481721 0.935493 41 1 0 -5.210966 -0.286986 -3.121829 42 1 0 -3.534980 2.283542 2.314781 43 1 0 3.087242 -1.361429 3.197302 44 1 0 -2.679233 4.528695 -1.090723 45 1 0 5.081673 -0.795687 2.323107 46 1 0 3.134194 -0.240115 -1.468351 47 1 0 7.219915 -0.113438 1.336949 48 1 0 5.293153 0.448468 -2.473455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130551 4.811444 7 N 5.931093 4.755614 6.548633 2.772549 1.351437 8 N 7.156878 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862134 15.805072 9.564153 11.109731 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843440 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872961 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641257 11.141070 5.200820 6.618307 25 C 7.073225 5.395746 6.623964 4.017294 2.090244 26 C 4.702503 8.717243 12.437769 6.551682 7.704220 27 C 4.977127 8.086887 11.095164 4.947717 6.751945 28 C 6.077594 9.996605 13.545154 7.479635 8.732966 29 C 6.294650 9.449995 12.317841 6.116704 7.901981 30 C 6.767109 10.331480 13.496067 7.297110 8.826218 31 C 8.191692 11.722940 14.757047 8.523702 10.066319 32 H 2.767192 2.330722 6.076316 3.305023 4.107747 33 H 3.271523 3.895851 7.443262 2.596875 2.072908 34 H 3.416538 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944505 6.934644 2.537648 5.198430 36 H 4.784302 3.889194 5.444193 3.110255 5.176052 37 H 3.821164 4.586119 7.065070 3.851675 5.940613 38 H 5.208543 4.606881 6.390356 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195107 2.599123 4.755732 5.454048 42 H 5.867142 3.474773 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699517 44 H 8.006405 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677878 12.667402 7.033614 7.911626 46 H 4.909591 7.482795 10.182109 4.047945 6.144002 47 H 6.775666 10.845177 14.532696 8.509018 9.614199 48 H 7.118505 9.937709 12.445368 6.287124 8.240351 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716014 12.702548 0.000000 10 C 3.235608 2.974555 4.501468 10.398356 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587514 2.428937 3.609078 10.452390 1.547258 13 C 4.676026 3.424880 4.416610 11.840967 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702751 12.939256 2.577695 17 C 5.504636 3.703808 4.731891 12.236490 2.548745 18 C 1.377602 5.989168 7.753947 6.865816 4.444513 19 C 6.855588 5.240281 5.255442 14.236030 3.867907 20 C 6.839732 4.733351 5.278893 13.589661 3.844831 21 C 6.057672 2.198940 1.324455 12.294786 3.606645 22 C 2.315159 6.471170 7.940737 7.774675 4.816506 23 C 7.399733 5.388399 5.502327 14.508877 4.333005 24 C 2.454786 6.709729 8.604539 5.395752 5.557211 25 C 6.397755 1.323696 1.353540 11.750773 4.127450 26 C 3.746061 7.844688 9.621564 4.833154 6.830241 27 C 2.830684 6.575719 8.653521 4.833758 5.640897 28 C 4.880602 8.714406 10.557789 3.511179 7.934380 29 C 4.216333 7.586763 9.679885 3.511460 6.932325 30 C 5.073882 8.603473 10.589306 2.591979 7.984034 31 C 6.468447 9.739197 11.730297 1.163398 9.302868 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968108 2.734436 4.159939 9.479708 2.160925 34 H 4.072486 3.303534 3.919849 11.136447 2.194391 35 H 2.799427 5.293155 7.178369 9.319624 2.833892 36 H 4.064512 5.510429 6.986867 11.066701 2.768307 37 H 3.257291 6.387229 7.988551 10.135146 3.502384 38 H 3.792717 1.917766 4.052259 9.743623 1.934182 39 H 5.279521 3.546137 4.960090 11.537760 2.710504 40 H 7.586388 6.078181 5.814091 15.073741 4.730559 41 H 7.581719 5.306684 5.862225 14.000038 4.714273 42 H 6.411222 3.228129 2.153158 12.900933 4.016817 43 H 3.359273 7.332957 8.684362 7.746579 5.836441 44 H 7.099101 2.103221 2.150437 11.910559 4.961050 45 H 4.111163 8.216806 9.829378 5.633541 7.108605 46 H 2.449313 5.886223 8.045964 5.652444 4.880049 47 H 5.847182 9.637789 11.398982 3.494313 8.904798 48 H 4.844582 7.763410 9.920097 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582769 7.054379 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689300 8.338094 6.625602 4.732210 27 C 5.223746 5.875227 7.086116 5.359657 4.123700 28 C 7.366292 7.826474 9.445891 7.697774 5.979906 29 C 6.586620 7.140450 8.356284 6.634322 5.509398 30 C 7.548871 8.029297 9.459577 7.706726 6.310196 31 C 8.923278 9.353598 10.760043 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768076 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836579 8.595464 6.947039 4.864008 46 H 4.570772 5.310891 6.255392 4.579370 3.716537 47 H 8.305816 8.711463 10.422777 8.680763 6.876344 48 H 7.048975 7.594088 8.615185 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827453 4.543666 4.997736 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912169 4.342336 7.250505 5.585155 5.076783 26 C 9.127201 9.158427 2.511253 10.494134 10.525078 27 C 8.140902 7.606727 2.482740 9.439731 8.975037 28 C 10.326641 10.156588 3.780624 11.685512 11.535638 29 C 9.462345 8.776047 3.762771 10.744369 10.134178 30 C 10.482940 9.991067 4.273865 11.805224 11.364137 31 C 11.829579 11.210139 5.702427 13.137340 12.573368 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169418 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009596 5.347762 4.130449 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803135 7.102334 4.405328 5.371418 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953095 6.368146 5.533625 45 H 9.240651 9.541346 2.745902 10.611870 10.883766 46 H 7.390985 6.660393 2.670816 8.642610 8.014198 47 H 11.251054 11.180448 4.655795 12.619623 12.559114 48 H 9.810314 8.867546 4.630082 11.036486 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822916 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632904 7.946346 0.000000 26 C 8.830651 3.025702 11.106257 1.403773 9.025289 27 C 8.031085 3.778099 9.783537 1.403212 7.805844 28 C 9.876379 4.409680 12.213744 2.425948 9.857859 29 C 9.165560 4.960027 11.018937 2.426825 8.749832 30 C 10.033499 5.219238 12.179914 2.803774 9.736785 31 C 11.262202 6.624175 13.451618 4.232354 10.816395 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663236 3.871271 34 H 2.646830 4.614799 5.108140 6.064809 4.137726 35 H 6.410500 4.871159 5.727890 4.901401 6.527615 36 H 6.153626 5.781469 4.316404 6.398546 6.582248 37 H 7.009700 4.633988 5.933046 5.355801 7.593166 38 H 3.677171 5.671235 5.124640 5.634723 3.139006 39 H 4.687872 7.285994 3.372942 7.434720 4.277023 40 H 5.057938 8.515103 2.162728 9.989810 6.336211 41 H 5.779426 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945172 5.175634 8.212564 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480729 6.223410 8.507922 1.081489 45 H 8.950196 2.727993 11.343156 2.165823 9.370933 46 H 7.464027 4.044412 8.887656 2.147325 7.138163 47 H 10.707019 5.068363 13.198933 3.408810 10.747339 48 H 9.519443 5.902180 11.178833 3.409979 8.883704 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709272 5.018239 6.821885 6.252941 7.061940 34 H 7.066430 6.556451 8.293563 7.862292 8.651147 35 H 6.254617 4.670148 7.192379 5.859895 7.028215 36 H 7.706287 6.351247 8.763593 7.593666 8.719455 37 H 6.540801 5.517311 7.632628 6.772113 7.738327 38 H 6.935352 5.327413 7.797737 6.402675 7.570091 39 H 8.812975 7.053311 9.703391 8.130292 9.404398 40 H 11.149514 10.261395 12.389637 11.593480 12.598813 41 H 11.224033 9.516263 12.161632 10.597836 11.881630 42 H 9.152969 8.578535 10.278515 9.768731 10.564576 43 H 2.917315 4.325188 4.254351 5.325433 5.300757 44 H 9.584327 8.219559 10.304762 9.043006 10.060136 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381632 3.252017 0.000000 34 H 10.014242 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527124 1.776036 37 H 9.046022 2.473907 4.854753 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492482 39 H 10.554821 4.319098 4.530184 4.581185 3.546102 40 H 13.957615 4.494126 6.149624 4.650798 6.438538 41 H 13.028014 5.806059 6.602122 6.116136 5.556534 42 H 11.839116 4.914936 3.580439 2.546762 6.846244 43 H 6.635086 5.143174 4.667335 5.397666 5.926731 44 H 11.043159 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844873 5.869363 7.053077 6.735440 46 H 4.596604 5.573739 4.579871 6.083537 3.784463 47 H 2.676157 8.956405 7.686192 9.113847 8.220985 48 H 2.676175 8.048882 6.773213 8.408151 6.060881 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187040 4.508468 5.357813 4.701334 43 H 6.815379 5.592313 6.667697 8.347308 9.354731 44 H 7.266267 8.338895 3.663047 4.661385 7.154449 45 H 8.031089 6.780902 7.434439 9.307922 11.178509 46 H 5.501883 4.871617 4.463114 6.051667 9.516055 47 H 9.757542 8.561719 8.811087 10.753989 13.285802 48 H 7.827131 7.163648 6.518290 8.116588 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610420 0.000000 44 H 5.807395 4.167790 9.291553 0.000000 45 H 11.655236 9.150324 2.249897 10.011741 0.000000 46 H 8.507519 8.072102 4.798737 7.528618 4.298429 47 H 13.207483 11.062072 4.700785 11.199827 2.451540 48 H 10.549777 10.209340 6.348170 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363236215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000471 -0.000003096 -0.000002124 2 9 0.000000302 -0.000002320 -0.000000771 3 9 -0.000000215 0.000001399 -0.000000216 4 8 -0.000000224 0.000001507 0.000000617 5 7 0.000000042 -0.000000937 0.000002884 6 7 0.000000043 -0.000000210 -0.000001338 7 7 -0.000000328 0.000000320 0.000003870 8 7 -0.000000161 -0.000001024 0.000005246 9 7 -0.000000321 0.000002444 -0.000000021 10 6 -0.000000052 0.000000025 0.000000132 11 6 0.000000107 -0.000000352 -0.000001686 12 6 0.000000091 -0.000001330 0.000001343 13 6 -0.000000066 0.000000408 -0.000000028 14 6 -0.000000027 0.000001107 -0.000002846 15 6 0.000000194 -0.000001122 -0.000001674 16 6 0.000000179 -0.000000773 -0.000000426 17 6 -0.000000208 0.000001976 0.000000417 18 6 0.000000273 -0.000001172 -0.000001461 19 6 0.000000050 -0.000000494 -0.000000494 20 6 -0.000000298 0.000002346 0.000000268 21 6 0.000000187 -0.000002055 0.000003903 22 6 0.000000414 -0.000002848 -0.000001909 23 6 -0.000000081 0.000001099 -0.000000116 24 6 0.000000082 -0.000000448 -0.000001153 25 6 -0.000000078 0.000000213 0.000005061 26 6 0.000000137 -0.000001357 -0.000001319 27 6 -0.000000128 0.000001223 -0.000000718 28 6 0.000000090 -0.000000630 -0.000000922 29 6 -0.000000307 0.000001971 -0.000000504 30 6 -0.000000130 0.000001059 -0.000000564 31 6 -0.000000046 0.000001877 -0.000000359 32 1 0.000000261 -0.000001361 -0.000002141 33 1 0.000000099 -0.000001494 0.000001438 34 1 0.000000282 -0.000002506 0.000000884 35 1 -0.000000158 0.000002067 -0.000002453 36 1 -0.000000077 0.000001572 -0.000002915 37 1 0.000000079 0.000000716 -0.000004114 38 1 -0.000000233 0.000001542 0.000001772 39 1 -0.000000399 0.000002934 0.000000649 40 1 0.000000208 -0.000001465 -0.000000804 41 1 -0.000000453 0.000003567 0.000000538 42 1 0.000000222 -0.000003043 0.000003483 43 1 0.000000537 -0.000003823 -0.000002007 44 1 -0.000000401 0.000001222 0.000006075 45 1 0.000000412 -0.000002630 -0.000001616 46 1 -0.000000204 0.000001933 -0.000000646 47 1 0.000000217 -0.000001318 -0.000001095 48 1 -0.000000388 0.000003281 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006075 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000025 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 1.14D-11 DEPred=-2.93D-12 R=-3.88D+00 Trust test=-3.88D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-5.21116310D-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: 0.94294 0.05706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.811590D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715055 2.562901 2 9 0 -3.569144 -1.141887 1.732316 3 9 0 -7.010472 -1.112021 -1.437617 4 8 0 -0.873478 0.289524 -1.258825 5 7 0 -2.130154 2.040754 0.730037 6 7 0 1.550130 -1.017928 0.230146 7 7 0 -1.822766 2.742862 -0.383038 8 7 0 -3.484057 3.761744 0.750032 9 7 0 8.660236 0.931266 -1.670421 10 6 0 -1.561191 -0.210097 -0.138946 11 6 0 -0.886812 -1.562557 0.256360 12 6 0 -1.437738 0.801622 1.025180 13 6 0 -3.038174 -0.457747 -0.476159 14 6 0 -0.805411 -2.514197 -0.940386 15 6 0 0.478306 -1.383662 0.866434 16 6 0 -3.968969 -0.907074 0.462169 17 6 0 -3.519362 -0.243084 -1.770074 18 6 0 2.652039 -0.968860 1.055480 19 6 0 -5.304215 -1.134350 0.171265 20 6 0 -4.851057 -0.457118 -2.113405 21 6 0 -3.121529 2.659968 1.389440 22 6 0 2.404126 -1.316510 2.361226 23 6 0 -5.722505 -0.899724 -1.130313 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664988 3.762546 -0.327556 26 6 0 5.114078 -0.524588 1.273155 27 6 0 4.033027 -0.209956 -0.863096 28 6 0 6.325896 -0.140900 0.723258 29 6 0 5.239902 0.175370 -1.424873 30 6 0 6.396332 0.212359 -0.632986 31 6 0 7.644077 0.608571 -1.204820 32 1 0 -1.527243 -2.012064 1.021188 33 1 0 -0.379683 1.026510 1.181825 34 1 0 -1.858863 0.401619 1.947330 35 1 0 -0.152155 -2.101175 -1.710373 36 1 0 -1.796917 -2.678401 -1.369976 37 1 0 -0.404159 -3.480210 -0.623028 38 1 0 -1.071870 1.244836 -1.315720 39 1 0 -2.815577 0.094675 -2.522318 40 1 0 -5.989143 -1.481708 0.935502 41 1 0 -5.210971 -0.286989 -3.121825 42 1 0 -3.534963 2.283550 2.314782 43 1 0 3.087242 -1.361449 3.197299 44 1 0 -2.679225 4.528690 -1.090734 45 1 0 5.081671 -0.795691 2.323108 46 1 0 3.134191 -0.240111 -1.468349 47 1 0 7.219910 -0.113432 1.336953 48 1 0 5.293148 0.448483 -2.473449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076307 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130550 4.811436 7 N 5.931101 4.755611 6.548630 2.772548 1.351436 8 N 7.156885 5.001772 6.401171 4.786120 2.189809 9 N 9.352730 12.862127 15.805072 9.564148 11.109711 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843439 6.110976 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140700 5.872963 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641252 11.141069 5.200819 6.618296 25 C 7.073233 5.395743 6.623962 4.017294 2.090244 26 C 4.702503 8.717237 12.437768 6.551681 7.704210 27 C 4.977127 8.086882 11.095164 4.947713 6.751930 28 C 6.077594 9.996599 13.545153 7.479633 8.732952 29 C 6.294650 9.449989 12.317841 6.116699 7.901963 30 C 6.767109 10.331474 13.496067 7.297106 8.826201 31 C 8.191692 11.722934 14.757047 8.523698 10.066300 32 H 2.767191 2.330724 6.076315 3.305023 4.107749 33 H 3.271532 3.895850 7.443262 2.596874 2.072908 34 H 3.416542 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944508 6.934648 2.537646 5.198429 36 H 4.784299 3.889200 5.444196 3.110253 5.176052 37 H 3.821158 4.586123 7.065072 3.851674 5.940613 38 H 5.208551 4.606881 6.390354 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454050 42 H 5.867145 3.474774 6.139182 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186280 6.699521 44 H 8.006413 6.396641 7.120228 4.610804 3.131536 45 H 4.433271 8.677873 12.667401 7.033615 7.911619 46 H 4.909591 7.482791 10.182110 4.047940 6.143987 47 H 6.775666 10.845171 14.532694 8.509017 9.614186 48 H 7.118505 9.937704 12.445368 6.287118 8.240331 6 7 8 9 10 6 N 0.000000 7 N 5.088808 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613482 10.715996 12.702521 0.000000 10 C 3.235605 2.974554 4.501469 10.398350 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587506 2.428937 3.609078 10.452375 1.547258 13 C 4.676024 3.424877 4.416612 11.840963 1.535096 14 C 3.026142 5.383523 7.029943 10.099635 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317707 4.702751 12.939252 2.577695 17 C 5.504636 3.703806 4.731894 12.236488 2.548745 18 C 1.377602 5.989165 7.753940 6.865817 4.444511 19 C 6.855587 5.240277 5.255443 14.236027 3.867907 20 C 6.839732 4.733348 5.278897 13.589660 3.844831 21 C 6.057663 2.198939 1.324455 12.294761 3.606646 22 C 2.315159 6.471175 7.940738 7.774675 4.816508 23 C 7.399733 5.388396 5.502329 14.508876 4.333005 24 C 2.454786 6.709722 8.604526 5.395753 5.557207 25 C 6.397749 1.323696 1.353540 11.750750 4.127450 26 C 3.746061 7.844681 9.621550 4.833155 6.830238 27 C 2.830684 6.575705 8.653504 4.833759 5.640892 28 C 4.880602 8.714395 10.557771 3.511179 7.934376 29 C 4.216333 7.586746 9.679863 3.511461 6.932320 30 C 5.073882 8.603459 10.589285 2.591980 7.984029 31 C 6.468447 9.739181 11.730273 1.163398 9.302863 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968098 2.734438 4.159938 9.479690 2.160925 34 H 4.072478 3.303534 3.919849 11.136431 2.194391 35 H 2.799431 5.293152 7.178369 9.319631 2.833892 36 H 4.064515 5.510427 6.986869 11.066707 2.768307 37 H 3.257297 6.387227 7.988552 10.135157 3.502384 38 H 3.792715 1.917766 4.052259 9.743614 1.934183 39 H 5.279521 3.546137 4.960094 11.537759 2.710504 40 H 7.586386 6.078177 5.814090 15.073738 4.730559 41 H 7.581719 5.306682 5.862230 14.000039 4.714273 42 H 6.411212 3.228129 2.153158 12.900907 4.016819 43 H 3.359273 7.332964 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910537 4.961049 45 H 4.111163 8.216802 9.829368 5.633541 7.108603 46 H 2.449313 5.886209 8.045947 5.652444 4.880043 47 H 5.847182 9.637779 11.398964 3.494314 8.904794 48 H 4.844581 7.763390 9.920073 3.495027 7.270873 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582760 7.054377 5.333771 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689291 8.338092 6.625606 4.732210 27 C 5.223746 5.875214 7.086113 5.359662 4.123700 28 C 7.366292 7.826463 9.445888 7.697778 5.979906 29 C 6.586620 7.140436 8.356281 6.634328 5.509398 30 C 7.548871 8.029284 9.459574 7.706731 6.310196 31 C 8.923279 9.353583 10.760039 9.011961 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626054 43 H 4.947997 5.465567 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836572 8.595463 6.947041 4.864009 46 H 4.570771 5.310878 6.255389 4.579375 3.716537 47 H 8.305817 8.711452 10.422774 8.680767 6.876344 48 H 7.048975 7.594072 8.615181 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309119 6.827446 4.543668 4.997741 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809670 1.470285 9.275878 9.177870 25 C 4.912167 4.342337 7.250501 5.585153 5.076783 26 C 9.127197 9.158426 2.511253 10.494131 10.525077 27 C 8.140899 7.606726 2.482740 9.439729 8.975038 28 C 10.326637 10.156587 3.780623 11.685509 11.535637 29 C 9.462342 8.776046 3.762771 10.744367 10.134178 30 C 10.482936 9.991066 4.273865 11.805221 11.364136 31 C 11.829575 11.210138 5.702428 13.137337 12.573368 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631640 5.471888 5.749163 34 H 2.893255 4.122134 4.798109 4.169419 5.116661 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528416 4.636722 4.297047 5.490401 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803142 7.102324 4.405333 5.371425 43 H 7.581392 8.341028 2.220567 8.923284 9.593643 44 H 5.798489 4.892562 7.953092 6.368142 5.533624 45 H 9.240648 9.541346 2.745902 10.611868 10.883766 46 H 7.390982 6.660392 2.670816 8.642609 8.014198 47 H 11.251050 11.180447 4.655795 12.619620 12.559114 48 H 9.810310 8.867544 4.630082 11.036483 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822902 2.538639 9.811932 0.000000 25 C 2.090977 7.663046 5.632903 7.946336 0.000000 26 C 8.830637 3.025702 11.106256 1.403773 9.025279 27 C 8.031068 3.778099 9.783536 1.403212 7.805829 28 C 9.876361 4.409680 12.213743 2.425948 9.857845 29 C 9.165540 4.960028 11.018936 2.426825 8.749812 30 C 10.033478 5.219238 12.179913 2.803774 9.736767 31 C 11.262179 6.624175 13.451617 4.232355 10.816374 32 H 4.950277 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663224 3.871271 34 H 2.646829 4.614798 5.108141 6.064798 4.137726 35 H 6.410500 4.871159 5.727893 4.901405 6.527614 36 H 6.153629 5.781468 4.316407 6.398550 6.582247 37 H 7.009701 4.633986 5.933048 5.355806 7.593166 38 H 3.677172 5.671241 5.124638 5.634720 3.139006 39 H 4.687877 7.285996 3.372942 7.434720 4.277025 40 H 5.057939 8.515101 2.162728 9.989807 6.336208 41 H 5.779432 9.439992 2.145514 9.850580 5.539739 42 H 1.081145 6.945169 5.175640 8.212549 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471604 44 H 3.136721 8.480734 6.223407 8.507914 1.081489 45 H 8.950185 2.727994 11.343155 2.165823 9.370927 46 H 7.464010 4.044412 8.887656 2.147325 7.138147 47 H 10.707001 5.068363 13.198931 3.408810 10.747326 48 H 9.519421 5.902180 11.178832 3.409979 8.883681 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709261 5.018223 6.821871 6.252924 7.061924 34 H 7.066419 6.556439 8.293550 7.862278 8.651133 35 H 6.254620 4.670153 7.192384 5.859901 7.028221 36 H 7.706290 6.351251 8.763597 7.593671 8.719460 37 H 6.540806 5.517319 7.632635 6.772122 7.738336 38 H 6.935350 5.327406 7.797733 6.402666 7.570084 39 H 8.812975 7.053311 9.703391 8.130291 9.404398 40 H 11.149511 10.261393 12.389633 11.593478 12.598810 41 H 11.224033 9.516264 12.161632 10.597837 11.881631 42 H 9.152952 8.578517 10.278495 9.768710 10.564553 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584319 8.219545 10.304749 9.042987 10.060119 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381615 3.252019 0.000000 34 H 10.014227 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266029 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527126 1.776036 37 H 9.046033 2.473907 4.854752 4.877653 1.774137 38 H 8.739843 4.034339 2.600869 3.460906 3.492480 39 H 10.554821 4.319095 4.530185 4.581186 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438542 41 H 13.028015 5.806056 6.602122 6.116137 5.556535 42 H 11.839091 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667339 5.397665 5.926730 44 H 11.043139 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869356 7.053069 6.735443 46 H 4.596605 5.573740 4.579854 6.083525 3.784469 47 H 2.676157 8.956405 7.686180 9.113834 8.220989 48 H 2.676175 8.048882 6.773194 8.408136 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420218 7.187043 4.508470 5.357819 4.701338 43 H 6.815377 5.592309 6.667704 8.347310 9.354728 44 H 7.266265 8.338894 3.663047 4.661386 7.154444 45 H 8.031092 6.780906 7.434439 9.307923 11.178505 46 H 5.501887 4.871625 4.463105 6.051667 9.516054 47 H 9.757546 8.561726 8.811083 10.753989 13.285798 48 H 7.827137 7.163658 6.518279 8.116587 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610417 0.000000 44 H 5.807394 4.167790 9.291561 0.000000 45 H 11.655237 9.150310 2.249898 10.011737 0.000000 46 H 8.507520 8.072085 4.798737 7.528603 4.298429 47 H 13.207484 11.062051 4.700785 11.199815 2.451540 48 H 10.549778 10.209318 6.348170 9.061938 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365617318 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 66. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1451 726. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000003166 -0.000002127 2 9 0.000000305 -0.000002334 -0.000000780 3 9 -0.000000195 0.000001396 -0.000000210 4 8 -0.000000225 0.000001524 0.000000626 5 7 0.000000079 -0.000000873 0.000002648 6 7 0.000000100 -0.000000272 -0.000001394 7 7 -0.000000319 0.000000309 0.000004083 8 7 -0.000000279 -0.000000861 0.000005302 9 7 -0.000000259 0.000002455 -0.000000055 10 6 -0.000000056 0.000000125 0.000000074 11 6 0.000000128 -0.000000396 -0.000001650 12 6 0.000000061 -0.000001219 0.000001329 13 6 -0.000000106 0.000000392 -0.000000044 14 6 -0.000000026 0.000001071 -0.000002870 15 6 0.000000154 -0.000001046 -0.000001626 16 6 0.000000192 -0.000000761 -0.000000436 17 6 -0.000000216 0.000001983 0.000000425 18 6 0.000000228 -0.000001202 -0.000001467 19 6 0.000000100 -0.000000509 -0.000000427 20 6 -0.000000270 0.000002351 0.000000269 21 6 0.000000248 -0.000002203 0.000003919 22 6 0.000000417 -0.000002776 -0.000001852 23 6 -0.000000130 0.000001096 -0.000000186 24 6 0.000000105 -0.000000434 -0.000001175 25 6 0.000000000 0.000000062 0.000004969 26 6 0.000000215 -0.000001340 -0.000001298 27 6 -0.000000115 0.000001231 -0.000000729 28 6 0.000000120 -0.000000615 -0.000000998 29 6 -0.000000215 0.000001983 -0.000000451 30 6 -0.000000073 0.000001068 -0.000000611 31 6 -0.000000313 0.000001799 -0.000000226 32 1 0.000000257 -0.000001352 -0.000002141 33 1 0.000000105 -0.000001524 0.000001441 34 1 0.000000285 -0.000002523 0.000000878 35 1 -0.000000153 0.000002076 -0.000002449 36 1 -0.000000065 0.000001578 -0.000002906 37 1 0.000000072 0.000000722 -0.000004106 38 1 -0.000000243 0.000001499 0.000001815 39 1 -0.000000401 0.000002947 0.000000669 40 1 0.000000195 -0.000001476 -0.000000809 41 1 -0.000000466 0.000003567 0.000000543 42 1 0.000000183 -0.000003030 0.000003487 43 1 0.000000540 -0.000003800 -0.000002033 44 1 -0.000000411 0.000001231 0.000006099 45 1 0.000000379 -0.000002636 -0.000001637 46 1 -0.000000209 0.000001937 -0.000000656 47 1 0.000000204 -0.000001323 -0.000001112 48 1 -0.000000392 0.000003269 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001649 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 0.000000037 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 Trust test= 0.00D+00 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.51103174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437099D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 0.00000 0.00000 0.00000 3.12090 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 0.00000 0.00000 3.14008 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11387 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00001 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-0.00000 -0.00811 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00001 -0.00001 -0.92396 D31 1.24704 -0.00000 0.00000 -0.00001 -0.00001 1.24703 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98837 D33 -2.99407 -0.00000 0.00000 -0.00001 -0.00001 -2.99408 D34 -0.82308 -0.00000 0.00000 -0.00001 -0.00001 -0.82309 D35 1.22471 -0.00000 0.00000 -0.00001 -0.00001 1.22470 D36 1.17225 -0.00000 0.00000 -0.00001 -0.00001 1.17224 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00001 -0.00001 -0.89217 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15758 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 0.00000 0.00000 -0.00000 -0.00000 1.12364 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 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0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 -0.00000 0.00000 -0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11639 0.00000 0.00000 -0.00002 -0.00002 -3.11642 D90 0.02557 0.00000 0.00000 -0.00002 -0.00002 0.02554 D91 0.02444 0.00000 0.00000 -0.00002 -0.00002 0.02442 D92 -3.11678 -0.00000 0.00000 -0.00003 -0.00003 -3.11681 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 0.00000 -0.00000 -0.00000 0.00257 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000039 0.000004 NO Predicted change in Energy=-6.239354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715007 2.562909 2 9 0 -3.569150 -1.141917 1.732302 3 9 0 -7.010459 -1.112043 -1.437653 4 8 0 -0.873477 0.289554 -1.258805 5 7 0 -2.130183 2.040754 0.730064 6 7 0 1.550137 -1.017920 0.230143 7 7 0 -1.822786 2.742879 -0.382998 8 7 0 -3.484101 3.761733 0.750061 9 7 0 8.660260 0.931185 -1.670450 10 6 0 -1.561194 -0.210084 -0.138936 11 6 0 -0.886806 -1.562541 0.256363 12 6 0 -1.437760 0.801626 1.025201 13 6 0 -3.038173 -0.457743 -0.476161 14 6 0 -0.805399 -2.514174 -0.940389 15 6 0 0.478310 -1.383641 0.866436 16 6 0 -3.968969 -0.907092 0.462155 17 6 0 -3.519356 -0.243067 -1.770076 18 6 0 2.652045 -0.968840 1.055479 19 6 0 -5.304211 -1.134377 0.171239 20 6 0 -4.851046 -0.457109 -2.113419 21 6 0 -3.121572 2.659952 1.389461 22 6 0 2.404129 -1.316466 2.361230 23 6 0 -5.722496 -0.899737 -1.130338 24 6 0 3.948672 -0.565583 0.491671 25 6 0 -2.665017 3.762555 -0.327516 26 6 0 5.114080 -0.524550 1.273157 27 6 0 4.033046 -0.210007 -0.863116 28 6 0 6.325902 -0.140883 0.723254 29 6 0 5.239925 0.175297 -1.424899 30 6 0 6.396349 0.212321 -0.633004 31 6 0 7.644097 0.608510 -1.204844 32 1 0 -1.527234 -2.012057 1.021188 33 1 0 -0.379708 1.026521 1.181858 34 1 0 -1.858890 0.401610 1.947343 35 1 0 -0.152146 -2.101144 -1.710374 36 1 0 -1.796904 -2.678382 -1.369979 37 1 0 -0.404140 -3.480186 -0.623036 38 1 0 -1.071873 1.244865 -1.315690 39 1 0 -2.815569 0.094709 -2.522311 40 1 0 -5.989141 -1.481753 0.935467 41 1 0 -5.210955 -0.286970 -3.121838 42 1 0 -3.535015 2.283519 2.314793 43 1 0 3.087243 -1.361394 3.197305 44 1 0 -2.679251 4.528708 -1.090684 45 1 0 5.081664 -0.795608 2.323121 46 1 0 3.134216 -0.240189 -1.468376 47 1 0 7.219911 -0.113388 1.336955 48 1 0 5.293179 0.448368 -2.473486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611293 4.273462 6.297540 0.000000 5 N 5.076283 3.633800 6.201308 2.932851 0.000000 6 N 2.562360 5.336568 8.722053 3.130553 4.811462 7 N 5.931071 4.755620 6.548639 2.772549 1.351436 8 N 7.156861 5.001781 6.401171 4.786118 2.189809 9 N 9.352730 12.862152 15.805075 9.564167 11.109782 10 C 3.861723 2.898573 5.674035 1.405952 2.478947 11 C 2.833224 3.090354 6.369596 2.392941 3.841109 12 C 3.672936 2.969879 6.386138 2.407762 1.449825 13 C 5.017729 2.372201 4.139037 2.420102 2.919232 14 C 3.916046 4.082240 6.380910 2.822572 5.029199 15 C 1.749974 4.146093 7.839914 3.023832 4.306891 16 C 5.229521 1.352136 3.591926 3.738413 3.484639 17 C 6.259458 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260296 9.979989 4.400996 5.659792 19 C 6.536649 2.333969 2.345274 4.868676 4.524180 20 C 7.405260 4.111178 2.355560 4.136293 4.661310 21 C 5.959635 3.843446 6.110970 4.205476 1.342037 22 C 1.712012 6.008833 10.154199 5.140686 5.872956 23 C 7.497747 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641268 11.141071 5.200822 6.618331 25 C 7.073204 5.395753 6.623970 4.017294 2.090244 26 C 4.702502 8.717250 12.437768 6.551674 7.704225 27 C 4.977128 8.086905 11.095168 4.947736 6.752002 28 C 6.077594 9.996615 13.545154 7.479632 8.732981 29 C 6.294650 9.450015 12.317845 6.116725 7.902043 30 C 6.767109 10.331495 13.496069 7.297120 8.826260 31 C 8.191692 11.722958 14.757049 8.523715 10.066367 32 H 2.767195 2.330718 6.076321 3.305023 4.107746 33 H 3.271500 3.895851 7.443262 2.596876 2.072908 34 H 3.416528 2.313809 6.347283 3.356037 2.059651 35 H 4.384799 4.944497 6.934634 2.537650 5.198431 36 H 4.784309 3.889180 5.444184 3.110260 5.176051 37 H 3.821178 4.586110 7.065065 3.851677 5.940613 38 H 5.208526 4.606884 6.390359 0.977352 2.436918 39 H 6.469767 4.494314 4.497759 2.325109 3.851596 40 H 6.938156 2.570367 2.609880 5.841436 5.228939 41 H 8.360948 5.195106 2.599123 4.755732 5.454045 42 H 5.867131 3.474777 6.139169 4.881627 2.131632 43 H 2.446142 6.819236 11.113442 6.186263 6.699509 44 H 8.006382 6.396652 7.120240 4.610803 3.131535 45 H 4.433270 8.677879 12.667398 7.033596 7.911606 46 H 4.909593 7.482818 10.182116 4.047981 6.144081 47 H 6.775665 10.845184 14.532694 8.509011 9.614203 48 H 7.118506 9.937733 12.445374 6.287155 8.240433 6 7 8 9 10 6 N 0.000000 7 N 5.088827 0.000000 8 N 6.961246 2.254297 0.000000 9 N 7.613483 10.716063 12.702613 0.000000 10 C 3.235615 2.974556 4.501468 10.398373 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587533 2.428936 3.609078 10.452431 1.547258 13 C 4.676029 3.424883 4.416611 11.840979 1.535096 14 C 3.026131 5.383527 7.029941 10.099613 2.553896 15 C 1.299012 4.887156 6.495315 8.873472 2.558826 16 C 5.525092 4.317716 4.702755 12.939270 2.577694 17 C 5.504637 3.703809 4.731887 12.236496 2.548745 18 C 1.377602 5.989172 7.753959 6.865816 4.444516 19 C 6.855590 5.240288 5.255448 14.236039 3.867906 20 C 6.839732 4.733354 5.278890 13.589664 3.844831 21 C 6.057692 2.198939 1.324455 12.294847 3.606644 22 C 2.315159 6.471157 7.940731 7.774674 4.816503 23 C 7.399734 5.388405 5.502328 14.508882 4.333005 24 C 2.454786 6.709746 8.604565 5.395753 5.557218 25 C 6.397769 1.323696 1.353540 11.750831 4.127450 26 C 3.746062 7.844683 9.621568 4.833155 6.830240 27 C 2.830685 6.575775 8.653586 4.833758 5.640919 28 C 4.880603 8.714413 10.557807 3.511179 7.934384 29 C 4.216334 7.586825 9.679959 3.511460 6.932348 30 C 5.073882 8.603511 10.589357 2.591979 7.984048 31 C 6.468447 9.739242 11.730356 1.163398 9.302884 32 H 3.329305 4.966739 6.102416 10.940412 2.143396 33 H 2.968131 2.734434 4.159938 9.479756 2.160925 34 H 4.072506 3.303533 3.919849 11.136489 2.194391 35 H 2.799419 5.293158 7.178369 9.319609 2.833892 36 H 4.064506 5.510433 6.986865 11.066686 2.768307 37 H 3.257279 6.387230 7.988550 10.135118 3.502384 38 H 3.792721 1.917767 4.052258 9.743647 1.934183 39 H 5.279520 3.546136 4.960082 11.537764 2.710504 40 H 7.586391 6.078189 5.814099 15.073753 4.730559 41 H 7.581717 5.306686 5.862220 14.000037 4.714273 42 H 6.411243 3.228129 2.153159 12.900996 4.016815 43 H 3.359273 7.332940 8.684353 7.746578 5.836436 44 H 7.099112 2.103221 2.150437 11.910617 4.961050 45 H 4.111163 8.216775 9.829354 5.633541 7.108595 46 H 2.449314 5.886306 8.046052 5.652443 4.880081 47 H 5.847183 9.637783 11.398986 3.494314 8.904798 48 H 4.844582 7.763497 9.920196 3.495027 7.270909 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910657 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815497 4.490973 17 C 3.574602 3.638406 1.397082 3.634814 4.922747 18 C 3.676212 4.456676 5.914872 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835170 5.829493 20 C 4.749004 4.804776 2.442769 4.687726 6.175762 21 C 4.909943 2.534025 3.634215 6.128984 5.439058 22 C 3.914240 4.586000 6.197325 4.757758 2.438790 23 C 5.074065 5.089199 2.798016 5.178835 6.532325 24 C 4.942788 5.582792 7.054384 5.333760 3.585119 25 C 5.644430 3.478951 4.239369 6.575037 6.147305 26 C 6.174296 6.689307 8.338093 6.625603 4.732210 27 C 5.223747 5.875275 7.086130 5.359636 4.123701 28 C 7.366293 7.826490 9.445893 7.697771 5.979906 29 C 6.586620 7.140501 8.356300 6.634301 5.509399 30 C 7.548871 8.029332 9.459587 7.706713 6.310197 31 C 8.923279 9.353637 10.760054 9.011941 7.720580 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149900 2.577706 34 H 2.768077 1.089821 2.828881 4.236819 3.133367 35 H 2.167458 4.190733 3.543050 1.090968 2.748133 36 H 2.172180 4.239850 2.696460 1.092975 3.443038 37 H 2.164179 4.703081 4.011840 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787114 3.751504 39 H 3.766647 3.870779 2.131076 3.653701 4.951643 40 H 5.147963 5.092832 3.427755 5.608557 6.468564 41 H 5.633612 5.711390 3.427791 5.397045 7.033972 42 H 5.103168 2.873593 3.943449 6.408188 5.626063 43 H 4.947997 5.465559 7.199421 5.796729 3.498568 44 H 6.490817 4.461996 5.036979 7.289451 6.982577 45 H 6.362571 6.836566 8.595457 6.947048 4.864008 46 H 4.570772 5.310956 6.255414 4.579339 3.716539 47 H 8.305817 8.711470 10.422776 8.680764 6.876344 48 H 7.048975 7.594152 8.615206 6.951237 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647832 6.826177 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781769 4.309109 6.827468 4.543667 4.997731 22 C 6.662616 7.301201 1.373788 8.015467 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386288 24 C 7.925058 7.809671 1.470285 9.275886 9.177870 25 C 4.912175 4.342335 7.250511 5.585163 5.076783 26 C 9.127203 9.158423 2.511253 10.494136 10.525073 27 C 8.140916 7.606736 2.482740 9.439741 8.975043 28 C 10.326647 10.156586 3.780624 11.685516 11.535635 29 C 9.462361 8.776057 3.762771 10.744380 10.134184 30 C 10.482951 9.991071 4.273865 11.805232 11.364138 31 C 11.829592 11.210145 5.702427 13.137349 12.573370 32 H 2.737798 3.858630 4.307650 3.969671 4.826111 33 H 4.140003 4.492566 3.631661 5.471888 5.749162 34 H 2.893254 4.122130 4.798134 4.169417 5.116657 35 H 4.551240 3.846312 4.098236 5.569460 4.994492 36 H 3.348440 3.009597 5.347759 4.130436 3.848965 37 H 4.528406 4.636724 4.297038 5.490390 5.579893 38 H 4.023036 2.900100 4.938673 5.077838 4.220809 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657226 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714913 4.803127 7.102353 4.405325 5.371409 43 H 7.581396 8.341024 2.220567 8.923291 9.593641 44 H 5.798500 4.892564 7.953097 6.368155 5.533629 45 H 9.240648 9.541336 2.745902 10.611869 10.883758 46 H 7.391004 6.660408 2.670817 8.642624 8.014208 47 H 11.251057 11.180443 4.655795 12.619626 12.559109 48 H 9.810334 8.867561 4.630082 11.036500 10.190919 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077950 8.854758 0.000000 24 C 7.822944 2.538639 9.811935 0.000000 25 C 2.090977 7.663031 5.632909 7.946366 0.000000 26 C 8.830659 3.025701 11.106256 1.403773 9.025285 27 C 8.031147 3.778099 9.783544 1.403212 7.805905 28 C 9.876400 4.409679 12.213745 2.425948 9.857869 29 C 9.165630 4.960028 11.018944 2.426825 8.749901 30 C 10.033548 5.219238 12.179918 2.803774 9.736829 31 C 11.262259 6.624174 13.451623 4.232354 10.816448 32 H 4.950273 4.211315 4.844228 5.688429 6.038186 33 H 3.198283 3.824951 6.132055 4.663264 3.871269 34 H 2.646829 4.614804 5.108138 6.064835 4.137725 35 H 6.410499 4.871162 5.727881 4.901393 6.527616 36 H 6.153622 5.781472 4.316396 6.398540 6.582250 37 H 7.009698 4.633994 5.933041 5.355787 7.593167 38 H 3.677170 5.671221 5.124643 5.634727 3.139006 39 H 4.687864 7.285989 3.372942 7.434718 4.277018 40 H 5.057942 8.515109 2.162728 9.989817 6.336220 41 H 5.779419 9.439989 2.145514 9.850576 5.539737 42 H 1.081145 6.945177 5.175627 8.212596 3.150593 43 H 7.615045 1.080595 9.826145 2.948869 8.471582 44 H 3.136721 8.480714 6.223418 8.507938 1.081489 45 H 8.950179 2.727992 11.343152 2.165823 9.370901 46 H 7.464109 4.044413 8.887666 2.147325 7.138250 47 H 10.707028 5.068362 13.198931 3.408811 10.747335 48 H 9.519533 5.902180 11.178843 3.409979 8.883800 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141229 8.078478 7.520791 8.394484 33 H 5.709279 5.018299 6.821903 6.253003 7.061982 34 H 7.066442 6.556498 8.293583 7.862341 8.651184 35 H 6.254617 4.670125 7.192376 5.859873 7.028202 36 H 7.706287 6.351228 8.763590 7.593647 8.719443 37 H 6.540801 5.517275 7.632622 6.772076 7.738304 38 H 6.935342 5.327445 7.797735 6.402710 7.570108 39 H 8.812967 7.053318 9.703385 8.130300 9.404400 40 H 11.149519 10.261406 12.389643 11.593492 12.598823 41 H 11.224027 9.516265 12.161626 10.597839 11.881628 42 H 9.152984 8.578597 10.278542 9.768801 10.564628 43 H 2.917314 4.325188 4.254349 5.325432 5.300756 44 H 9.584319 8.219619 10.304768 9.043076 10.060178 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381678 3.252013 0.000000 34 H 10.014283 2.606444 1.778893 0.000000 35 H 8.269171 3.059450 4.266038 4.749279 0.000000 36 H 9.998172 2.496876 4.716633 4.527121 1.776036 37 H 9.045997 2.473907 4.854755 4.877652 1.774137 38 H 8.739872 4.034339 2.600868 3.460905 3.492484 39 H 10.554824 4.319103 4.530183 4.581182 3.546101 40 H 13.957625 4.494128 6.149624 4.650798 6.438527 41 H 13.028013 5.806065 6.602122 6.116133 5.556529 42 H 11.839175 4.914934 3.580440 2.546762 6.846243 43 H 6.635085 5.143175 4.667324 5.397668 5.926735 44 H 11.043210 6.969128 4.766304 5.189946 7.122163 45 H 4.580846 6.844874 5.869346 7.053072 6.735449 46 H 4.596604 5.573738 4.579951 6.083596 3.784427 47 H 2.676157 8.956405 7.686199 9.113859 8.220986 48 H 2.676175 8.048880 6.773290 8.408211 6.060851 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990048 4.822006 0.000000 39 H 3.171053 4.711911 2.412316 0.000000 40 H 4.931719 6.133098 6.056540 4.951063 0.000000 41 H 4.521461 6.288570 4.768720 2.498597 4.300559 42 H 6.420205 7.187038 4.508468 5.357804 4.701334 43 H 6.815382 5.592320 6.667680 8.347301 9.354739 44 H 7.266270 8.338897 3.663047 4.661382 7.154460 45 H 8.031097 6.780918 7.434413 9.307909 11.178510 46 H 5.501855 4.871565 4.463169 6.051683 9.516069 47 H 9.757543 8.561720 8.811076 10.753981 13.285807 48 H 7.827105 7.163599 6.518342 8.116603 11.943076 41 42 43 44 45 41 H 0.000000 42 H 6.242847 0.000000 43 H 10.485516 7.610422 0.000000 44 H 5.807397 4.167790 9.291534 0.000000 45 H 11.655226 9.150315 2.249894 10.011703 0.000000 46 H 8.507526 8.072181 4.798738 7.528706 4.298429 47 H 13.207475 11.062087 4.700783 11.199817 2.451540 48 H 10.549783 10.209428 6.348170 9.062061 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3356135924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000002 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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1456 406. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000448 -0.000002970 -0.000002054 2 9 0.000000315 -0.000002333 -0.000000704 3 9 -0.000000143 0.000001418 -0.000000208 4 8 -0.000000208 0.000001484 0.000000623 5 7 0.000000021 -0.000001078 0.000003221 6 7 -0.000000040 -0.000000155 -0.000001272 7 7 -0.000000243 0.000000344 0.000003445 8 7 0.000000089 -0.000001485 0.000005110 9 7 -0.000000400 0.000002436 0.000000030 10 6 0.000000048 -0.000000093 0.000000088 11 6 0.000000101 -0.000000332 -0.000001755 12 6 0.000000160 -0.000001538 0.000001283 13 6 0.000000069 0.000000476 0.000000071 14 6 -0.000000038 0.000001135 -0.000002809 15 6 0.000000328 -0.000001199 -0.000001772 16 6 0.000000040 -0.000000796 -0.000000351 17 6 -0.000000270 0.000001993 0.000000262 18 6 0.000000227 -0.000001097 -0.000001443 19 6 -0.000000035 -0.000000470 -0.000000641 20 6 -0.000000371 0.000002322 0.000000279 21 6 -0.000000064 -0.000001604 0.000003848 22 6 0.000000420 -0.000002985 -0.000001943 23 6 -0.000000049 0.000001073 -0.000000004 24 6 0.000000066 -0.000000459 -0.000001137 25 6 -0.000000329 0.000000615 0.000005337 26 6 0.000000169 -0.000001353 -0.000001357 27 6 -0.000000092 0.000001243 -0.000000773 28 6 0.000000079 -0.000000580 -0.000001144 29 6 -0.000000183 0.000001979 -0.000000388 30 6 -0.000000125 0.000001056 -0.000000501 31 6 -0.000000057 0.000001856 -0.000000383 32 1 0.000000239 -0.000001385 -0.000002103 33 1 0.000000168 -0.000001474 0.000001422 34 1 0.000000241 -0.000002515 0.000000929 35 1 -0.000000160 0.000002071 -0.000002444 36 1 -0.000000107 0.000001553 -0.000002936 37 1 0.000000088 0.000000717 -0.000004119 38 1 -0.000000293 0.000001565 0.000001813 39 1 -0.000000367 0.000002946 0.000000604 40 1 0.000000254 -0.000001448 -0.000000811 41 1 -0.000000424 0.000003567 0.000000552 42 1 0.000000289 -0.000003043 0.000003429 43 1 0.000000553 -0.000003842 -0.000001980 44 1 -0.000000379 0.000001148 0.000006099 45 1 0.000000404 -0.000002658 -0.000001565 46 1 -0.000000233 0.000001936 -0.000000636 47 1 0.000000194 -0.000001331 -0.000001093 48 1 -0.000000398 0.000003291 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000052 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= 4.91D-11 DEPred=-6.24D-12 R=-7.87D+00 Trust test=-7.87D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.26817528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20421 0.79579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.296358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715024 2.562909 2 9 0 -3.569148 -1.141902 1.732309 3 9 0 -7.010463 -1.112037 -1.437639 4 8 0 -0.873476 0.289540 -1.258813 5 7 0 -2.130171 2.040755 0.730050 6 7 0 1.550134 -1.017923 0.230147 7 7 0 -1.822777 2.742872 -0.383019 8 7 0 -3.484085 3.761737 0.750040 9 7 0 8.660248 0.931221 -1.670440 10 6 0 -1.561193 -0.210089 -0.138939 11 6 0 -0.886809 -1.562547 0.256365 12 6 0 -1.437751 0.801627 1.025192 13 6 0 -3.038172 -0.457745 -0.476160 14 6 0 -0.805404 -2.514185 -0.940382 15 6 0 0.478309 -1.383648 0.866438 16 6 0 -3.968969 -0.907083 0.462161 17 6 0 -3.519357 -0.243077 -1.770075 18 6 0 2.652043 -0.968848 1.055481 19 6 0 -5.304212 -1.134366 0.171250 20 6 0 -4.851048 -0.457116 -2.113414 21 6 0 -3.121556 2.659960 1.389446 22 6 0 2.404129 -1.316483 2.361231 23 6 0 -5.722498 -0.899734 -1.130328 24 6 0 3.948669 -0.565584 0.491675 25 6 0 -2.665005 3.762550 -0.327540 26 6 0 5.114084 -0.524586 1.273151 27 6 0 4.033033 -0.209967 -0.863102 28 6 0 6.325904 -0.140909 0.723250 29 6 0 5.239910 0.175348 -1.424883 30 6 0 6.396341 0.212338 -0.632997 31 6 0 7.644087 0.608537 -1.204836 32 1 0 -1.527237 -2.012057 1.021192 33 1 0 -0.379698 1.026519 1.181844 34 1 0 -1.858880 0.401618 1.947337 35 1 0 -0.152150 -2.101160 -1.710369 36 1 0 -1.796910 -2.678393 -1.369971 37 1 0 -0.404147 -3.480197 -0.623025 38 1 0 -1.071871 1.244851 -1.315704 39 1 0 -2.815570 0.094691 -2.522314 40 1 0 -5.989141 -1.481733 0.935482 41 1 0 -5.210959 -0.286983 -3.121834 42 1 0 -3.534997 2.283535 2.314782 43 1 0 3.087244 -1.361414 3.197305 44 1 0 -2.679241 4.528698 -1.090714 45 1 0 5.081676 -0.795679 2.323107 46 1 0 3.134197 -0.240122 -1.468354 47 1 0 7.219918 -0.113441 1.336944 48 1 0 5.293157 0.448451 -2.473462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611300 4.273462 6.297539 0.000000 5 N 5.076295 3.633798 6.201308 2.932850 0.000000 6 N 2.562360 5.336564 8.722052 3.130550 4.811451 7 N 5.931085 4.755617 6.548635 2.772548 1.351436 8 N 7.156873 5.001776 6.401168 4.786118 2.189809 9 N 9.352730 12.862141 15.805071 9.564156 11.109751 10 C 3.861728 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672946 2.969878 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916041 4.082245 6.380912 2.822571 5.029198 15 C 1.749974 4.146092 7.839913 3.023834 4.306891 16 C 5.229522 1.352136 3.591926 3.738413 3.484637 17 C 6.259460 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260293 9.979988 4.400998 5.659787 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661311 21 C 5.959646 3.843442 6.110971 4.205476 1.342037 22 C 1.712012 6.008832 10.154198 5.140692 5.872961 23 C 7.497747 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641262 11.141069 5.200820 6.618317 25 C 7.073218 5.395749 6.623966 4.017293 2.090244 26 C 4.702503 8.717249 12.437770 6.551680 7.704230 27 C 4.977127 8.086892 11.095162 4.947719 6.751960 28 C 6.077594 9.996612 13.545154 7.479635 8.732978 29 C 6.294650 9.450001 12.317839 6.116707 7.901998 30 C 6.767109 10.331486 13.496066 7.297112 8.826234 31 C 8.191692 11.722948 14.757046 8.523706 10.066337 32 H 2.767193 2.330720 6.076319 3.305023 4.107747 33 H 3.271514 3.895851 7.443262 2.596875 2.072908 34 H 3.416536 2.313808 6.347285 3.356036 2.059651 35 H 4.384795 4.944500 6.934638 2.537648 5.198430 36 H 4.784304 3.889187 5.444188 3.110259 5.176052 37 H 3.821168 4.586115 7.065068 3.851676 5.940613 38 H 5.208537 4.606882 6.390357 0.977352 2.436918 39 H 6.469770 4.494314 4.497759 2.325109 3.851598 40 H 6.938155 2.570367 2.609880 5.841435 5.228937 41 H 8.360949 5.195106 2.599123 4.755732 5.454047 42 H 5.867140 3.474774 6.139172 4.881627 2.131632 43 H 2.446142 6.819234 11.113441 6.186270 6.699517 44 H 8.006397 6.396647 7.120235 4.610803 3.131536 45 H 4.433271 8.677884 12.667403 7.033611 7.911632 46 H 4.909591 7.482800 10.182107 4.047949 6.144018 47 H 6.775666 10.845184 14.532696 8.509018 9.614211 48 H 7.118505 9.937715 12.445365 6.287129 8.240371 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961236 2.254297 0.000000 9 N 7.613482 10.716032 12.702573 0.000000 10 C 3.235610 2.974555 4.501467 10.398362 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587522 2.428937 3.609078 10.452407 1.547258 13 C 4.676027 3.424881 4.416609 11.840970 1.535096 14 C 3.026136 5.383526 7.029941 10.099622 2.553896 15 C 1.299012 4.887157 6.495314 8.873472 2.558826 16 C 5.525090 4.317712 4.702752 12.939261 2.577694 17 C 5.504636 3.703808 4.731887 12.236490 2.548745 18 C 1.377602 5.989170 7.753954 6.865816 4.444514 19 C 6.855588 5.240284 5.255444 14.236032 3.867906 20 C 6.839731 4.733351 5.278890 13.589659 3.844831 21 C 6.057680 2.198939 1.324455 12.294810 3.606644 22 C 2.315159 6.471167 7.940738 7.774675 4.816506 23 C 7.399733 5.388402 5.502326 14.508877 4.333005 24 C 2.454786 6.709736 8.604551 5.395753 5.557214 25 C 6.397760 1.323696 1.353540 11.750794 4.127449 26 C 3.746061 7.844694 9.621576 4.833155 6.830243 27 C 2.830684 6.575732 8.653538 4.833759 5.640902 28 C 4.880602 8.714415 10.557805 3.511179 7.934384 29 C 4.216333 7.586779 9.679906 3.511461 6.932331 30 C 5.073882 8.603487 10.589327 2.591979 7.984039 31 C 6.468447 9.739214 11.730321 1.163398 9.302874 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968118 2.734436 4.159939 9.479727 2.160925 34 H 4.072495 3.303534 3.919849 11.136464 2.194391 35 H 2.799425 5.293155 7.178368 9.319618 2.833891 36 H 4.064510 5.510431 6.986865 11.066695 2.768307 37 H 3.257286 6.387229 7.988550 10.135134 3.502384 38 H 3.792718 1.917766 4.052258 9.743631 1.934183 39 H 5.279520 3.546136 4.960085 11.537759 2.710504 40 H 7.586389 6.078184 5.814093 15.073745 4.730559 41 H 7.581717 5.306685 5.862221 14.000034 4.714273 42 H 6.411231 3.228129 2.153159 12.900959 4.016816 43 H 3.359273 7.332952 8.684362 7.746579 5.836440 44 H 7.099105 2.103221 2.150437 11.910580 4.961050 45 H 4.111163 8.216808 9.829387 5.633541 7.108606 46 H 2.449313 5.886238 8.045981 5.652444 4.880054 47 H 5.847182 9.637797 11.398998 3.494314 8.904801 48 H 4.844582 7.763429 9.920121 3.495027 7.270886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815501 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456670 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835174 5.829492 20 C 4.749003 4.804777 2.442769 4.687726 6.175761 21 C 4.909942 2.534025 3.634216 6.128984 5.439056 22 C 3.914240 4.586003 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178837 6.532324 24 C 4.942787 5.582779 7.054380 5.333764 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689309 8.338096 6.625599 4.732210 27 C 5.223746 5.875240 7.086118 5.359652 4.123700 28 C 7.366292 7.826486 9.445893 7.697770 5.979906 29 C 6.586619 7.140465 8.356287 6.634316 5.509398 30 C 7.548871 8.029311 9.459580 7.706720 6.310196 31 C 8.923278 9.353613 10.760046 9.011949 7.720580 32 H 1.094152 2.815110 2.634554 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167458 4.190732 3.543051 1.090968 2.748133 36 H 2.172180 4.239851 2.696462 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787113 3.751507 39 H 3.766646 3.870781 2.131076 3.653699 4.951643 40 H 5.147964 5.092832 3.427755 5.608561 6.468562 41 H 5.633611 5.711391 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943451 6.408189 5.626060 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461996 5.036976 7.289449 6.982578 45 H 6.362571 6.836585 8.595465 6.947037 4.864008 46 H 4.570771 5.310906 6.255394 4.579364 3.716537 47 H 8.305816 8.711474 10.422779 8.680759 6.876344 48 H 7.048975 7.594105 8.615188 6.951258 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826177 0.000000 19 C 1.385338 2.783675 8.006951 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309111 6.827461 4.543666 4.997733 22 C 6.662615 7.301203 1.373788 8.015466 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925054 7.809669 1.470285 9.275882 9.177869 25 C 4.912171 4.342335 7.250509 5.585158 5.076782 26 C 9.127204 9.158426 2.511253 10.494137 10.525076 27 C 8.140905 7.606727 2.482740 9.439732 8.975036 28 C 10.326645 10.156587 3.780623 11.685515 11.535637 29 C 9.462349 8.776046 3.762771 10.744371 10.134176 30 C 10.482944 9.991066 4.273865 11.805226 11.364135 31 C 11.829584 11.210139 5.702427 13.137343 12.573366 32 H 2.737798 3.858627 4.307650 3.969670 4.826108 33 H 4.140003 4.492567 3.631654 5.471888 5.749163 34 H 2.893255 4.122132 4.798125 4.169418 5.116659 35 H 4.551243 3.846312 4.098239 5.569463 4.994494 36 H 3.348446 3.009597 5.347761 4.130442 3.848966 37 H 4.528410 4.636723 4.297040 5.490394 5.579893 38 H 4.023034 2.900098 4.938675 5.077836 4.220808 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714913 4.803131 7.102344 4.405326 5.371413 43 H 7.581396 8.341026 2.220567 8.923289 9.593642 44 H 5.798495 4.892562 7.953097 6.368149 5.533626 45 H 9.240654 9.541345 2.745902 10.611874 10.883765 46 H 7.390987 6.660392 2.670816 8.642611 8.014196 47 H 11.251058 11.180448 4.655795 12.619627 12.559113 48 H 9.810317 8.867545 4.630082 11.036487 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822929 2.538639 9.811933 0.000000 25 C 2.090977 7.663040 5.632906 7.946354 0.000000 26 C 8.830664 3.025702 11.106258 1.403773 9.025296 27 C 8.031102 3.778099 9.783536 1.403212 7.805859 28 C 9.876396 4.409680 12.213745 2.425948 9.857870 29 C 9.165581 4.960027 11.018936 2.426825 8.749850 30 C 10.033519 5.219238 12.179914 2.803774 9.736802 31 C 11.262225 6.624175 13.451618 4.232355 10.816415 32 H 4.950274 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663249 3.871270 34 H 2.646829 4.614804 5.108140 6.064821 4.137726 35 H 6.410498 4.871160 5.727884 4.901398 6.527615 36 H 6.153624 5.781469 4.316399 6.398543 6.582249 37 H 7.009699 4.633989 5.933043 5.355794 7.593166 38 H 3.677170 5.671230 5.124641 5.634724 3.139005 39 H 4.687867 7.285992 3.372942 7.434718 4.277019 40 H 5.057939 8.515107 2.162728 9.989813 6.336215 41 H 5.779422 9.439991 2.145514 9.850576 5.539736 42 H 1.081145 6.945178 5.175630 8.212579 3.150593 43 H 7.615051 1.080595 9.826144 2.948869 8.471594 44 H 3.136721 8.480725 6.223413 8.507929 1.081489 45 H 8.950206 2.727993 11.343157 2.165823 9.370937 46 H 7.464044 4.044412 8.887655 2.147325 7.138179 47 H 10.707036 5.068363 13.198934 3.408810 10.747350 48 H 9.519466 5.902180 11.178831 3.409979 8.883725 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709282 5.018256 6.821898 6.252961 7.061957 34 H 7.066442 6.556466 8.293576 7.862308 8.651163 35 H 6.254614 4.670142 7.192376 5.859889 7.028210 36 H 7.706284 6.351242 8.763589 7.593661 8.719450 37 H 6.540795 5.517301 7.632620 6.772102 7.738317 38 H 6.935352 5.327418 7.797739 6.402682 7.570096 39 H 8.812972 7.053309 9.703389 8.130290 9.404396 40 H 11.149518 10.261397 12.389641 11.593482 12.598816 41 H 11.224030 9.516259 12.161629 10.597833 11.881626 42 H 9.152985 8.578553 10.278534 9.768753 10.564598 43 H 2.917315 4.325188 4.254351 5.325433 5.300757 44 H 9.584333 8.219572 10.304772 9.043024 10.060151 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381651 3.252015 0.000000 34 H 10.014259 2.606446 1.778893 0.000000 35 H 8.269180 3.059450 4.266034 4.749278 0.000000 36 H 9.998180 2.496876 4.716632 4.527123 1.776036 37 H 9.046011 2.473907 4.854754 4.877652 1.774137 38 H 8.739858 4.034339 2.600868 3.460905 3.492483 39 H 10.554820 4.319101 4.530184 4.581184 3.546100 40 H 13.957618 4.494127 6.149624 4.650798 6.438531 41 H 13.028010 5.806062 6.602122 6.116135 5.556529 42 H 11.839140 4.914935 3.580439 2.546762 6.846243 43 H 6.635086 5.143174 4.667333 5.397670 5.926733 44 H 11.043178 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844873 5.869369 7.053087 6.735439 46 H 4.596604 5.573739 4.579890 6.083551 3.784456 47 H 2.676157 8.956404 7.686204 9.113860 8.220982 48 H 2.676175 8.048881 6.773235 8.408168 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171050 4.711909 2.412315 0.000000 40 H 4.931725 6.133104 6.056538 4.951063 0.000000 41 H 4.521460 6.288569 4.768718 2.498597 4.300559 42 H 6.420209 7.187039 4.508468 5.357808 4.701334 43 H 6.815380 5.592314 6.667691 8.347305 9.354736 44 H 7.266268 8.338895 3.663047 4.661382 7.154453 45 H 8.031088 6.780898 7.434436 9.307919 11.178513 46 H 5.501878 4.871606 4.463122 6.051666 9.516056 47 H 9.757539 8.561711 8.811088 10.753987 13.285807 48 H 7.827125 7.163635 6.518300 8.116587 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485518 7.610425 0.000000 44 H 5.807395 4.167791 9.291548 0.000000 45 H 11.655234 9.150337 2.249897 10.011742 0.000000 46 H 8.507516 8.072119 4.798737 7.528633 4.298429 47 H 13.207480 11.062091 4.700785 11.199836 2.451540 48 H 10.549773 10.209364 6.348170 9.061983 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3360970057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2991. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2991. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2314 1075. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000466 -0.000003132 -0.000002104 2 9 0.000000318 -0.000002330 -0.000000717 3 9 -0.000000141 0.000001410 -0.000000198 4 8 -0.000000194 0.000001452 0.000000576 5 7 -0.000000037 -0.000001079 0.000003087 6 7 0.000000073 -0.000000228 -0.000001354 7 7 -0.000000113 0.000000404 0.000003599 8 7 0.000000030 -0.000001262 0.000005291 9 7 -0.000000329 0.000002435 -0.000000020 10 6 0.000000026 0.000000031 0.000000114 11 6 0.000000095 -0.000000367 -0.000001697 12 6 0.000000142 -0.000001446 0.000001323 13 6 -0.000000020 0.000000441 -0.000000006 14 6 -0.000000016 0.000001104 -0.000002866 15 6 0.000000228 -0.000001078 -0.000001660 16 6 0.000000046 -0.000000801 -0.000000387 17 6 -0.000000273 0.000001987 0.000000303 18 6 0.000000198 -0.000001198 -0.000001465 19 6 0.000000063 -0.000000488 -0.000000516 20 6 -0.000000319 0.000002333 0.000000292 21 6 -0.000000032 -0.000001739 0.000003848 22 6 0.000000416 -0.000002824 -0.000001882 23 6 -0.000000115 0.000001094 -0.000000120 24 6 0.000000106 -0.000000443 -0.000001159 25 6 -0.000000330 0.000000336 0.000005194 26 6 0.000000177 -0.000001346 -0.000001306 27 6 -0.000000119 0.000001236 -0.000000778 28 6 0.000000087 -0.000000621 -0.000000941 29 6 -0.000000285 0.000001962 -0.000000467 30 6 -0.000000126 0.000001065 -0.000000579 31 6 -0.000000090 0.000001869 -0.000000333 32 1 0.000000251 -0.000001363 -0.000002126 33 1 0.000000139 -0.000001480 0.000001434 34 1 0.000000263 -0.000002504 0.000000888 35 1 -0.000000161 0.000002071 -0.000002440 36 1 -0.000000085 0.000001572 -0.000002913 37 1 0.000000072 0.000000728 -0.000004107 38 1 -0.000000267 0.000001571 0.000001814 39 1 -0.000000374 0.000002944 0.000000643 40 1 0.000000222 -0.000001462 -0.000000813 41 1 -0.000000450 0.000003568 0.000000540 42 1 0.000000266 -0.000003035 0.000003416 43 1 0.000000536 -0.000003817 -0.000002012 44 1 -0.000000375 0.000001167 0.000006093 45 1 0.000000408 -0.000002627 -0.000001614 46 1 -0.000000200 0.000001928 -0.000000637 47 1 0.000000215 -0.000001316 -0.000001095 48 1 -0.000000388 0.000003279 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000023 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -1.00D-10 DEPred=-1.30D-11 R= 7.72D+00 Trust test= 7.72D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-4.99913993D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73230 0.26770 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 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-0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.359185D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715042 2.562902 2 9 0 -3.569145 -1.141894 1.732313 3 9 0 -7.010469 -1.112026 -1.437626 4 8 0 -0.873478 0.289533 -1.258820 5 7 0 -2.130162 2.040754 0.730045 6 7 0 1.550132 -1.017926 0.230145 7 7 0 -1.822773 2.742867 -0.383027 8 7 0 -3.484071 3.761739 0.750041 9 7 0 8.660244 0.931242 -1.670428 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256360 12 6 0 -1.437743 0.801623 1.025186 13 6 0 -3.038173 -0.457745 -0.476159 14 6 0 -0.805407 -2.514190 -0.940388 15 6 0 0.478307 -1.383657 0.866433 16 6 0 -3.968969 -0.907078 0.462165 17 6 0 -3.519360 -0.243079 -1.770074 18 6 0 2.652041 -0.968854 1.055479 19 6 0 -5.304214 -1.134356 0.171258 20 6 0 -4.851054 -0.457115 -2.113409 21 6 0 -3.121542 2.659962 1.389447 22 6 0 2.404127 -1.316499 2.361226 23 6 0 -5.722503 -0.899727 -1.130319 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664998 3.762548 -0.327544 26 6 0 5.114078 -0.524575 1.273156 27 6 0 4.033033 -0.209973 -0.863103 28 6 0 6.325898 -0.140893 0.723258 29 6 0 5.239910 0.175346 -1.424881 30 6 0 6.396337 0.212348 -0.632990 31 6 0 7.644083 0.608553 -1.204826 32 1 0 -1.527240 -2.012062 1.021187 33 1 0 -0.379689 1.026514 1.181833 34 1 0 -1.858869 0.401616 1.947334 35 1 0 -0.152153 -2.101166 -1.710375 36 1 0 -1.796914 -2.678395 -1.369978 37 1 0 -0.404153 -3.480203 -0.623032 38 1 0 -1.071872 1.244844 -1.315712 39 1 0 -2.815575 0.094684 -2.522317 40 1 0 -5.989142 -1.481719 0.935493 41 1 0 -5.210967 -0.286983 -3.121828 42 1 0 -3.534977 2.283540 2.314786 43 1 0 3.087242 -1.361435 3.197300 44 1 0 -2.679236 4.528695 -1.090719 45 1 0 5.081668 -0.795662 2.323114 46 1 0 3.134200 -0.240138 -1.468358 47 1 0 7.219909 -0.113415 1.336956 48 1 0 5.293159 0.448445 -2.473461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811443 7 N 5.931093 4.755612 6.548630 2.772548 1.351436 8 N 7.156877 5.001771 6.401168 4.786119 2.189808 9 N 9.352730 12.862134 15.805074 9.564155 11.109732 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672951 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023837 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843438 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641256 11.141070 5.200821 6.618306 25 C 7.073225 5.395743 6.623961 4.017294 2.090244 26 C 4.702502 8.717240 12.437768 6.551679 7.704212 27 C 4.977127 8.086889 11.095166 4.947721 6.751953 28 C 6.077594 9.996603 13.545153 7.479632 8.732959 29 C 6.294650 9.449997 12.317843 6.116708 7.901988 30 C 6.767109 10.331480 13.496068 7.297111 8.826218 31 C 8.191692 11.722941 14.757048 8.523704 10.066320 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271523 3.895850 7.443262 2.596874 2.072908 34 H 3.416537 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944506 6.934644 2.537647 5.198429 36 H 4.784302 3.889196 5.444194 3.110255 5.176052 37 H 3.821164 4.586121 7.065071 3.851675 5.940613 38 H 5.208544 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755731 5.454048 42 H 5.867140 3.474772 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006405 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677873 12.667399 7.033609 7.911612 46 H 4.909591 7.482800 10.182113 4.047954 6.144017 47 H 6.775665 10.845173 14.532694 8.509015 9.614188 48 H 7.118505 9.937713 12.445371 6.287130 8.240363 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716018 12.702550 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587513 2.428937 3.609078 10.452391 1.547258 13 C 4.676026 3.424878 4.416610 11.840968 1.535096 14 C 3.026140 5.383524 7.029942 10.099629 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525088 4.317708 4.702749 12.939257 2.577695 17 C 5.504636 3.703806 4.731891 12.236491 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240278 5.255441 14.236031 3.867906 20 C 6.839732 4.733348 5.278893 13.589662 3.844831 21 C 6.057671 2.198939 1.324455 12.294786 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388397 5.502326 14.508878 4.333005 24 C 2.454786 6.709730 8.604538 5.395753 5.557210 25 C 6.397755 1.323696 1.353540 11.750776 4.127450 26 C 3.746061 7.844681 9.621554 4.833155 6.830238 27 C 2.830684 6.575729 8.653531 4.833759 5.640900 28 C 4.880602 8.714400 10.557781 3.511179 7.934378 29 C 4.216333 7.586772 9.679894 3.511461 6.932328 30 C 5.073882 8.603475 10.589307 2.591980 7.984034 31 C 6.468447 9.739200 11.730299 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968107 2.734437 4.159939 9.479708 2.160925 34 H 4.072485 3.303534 3.919849 11.136446 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833891 36 H 4.064513 5.510429 6.986867 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135145 3.502384 38 H 3.792718 1.917766 4.052259 9.743626 1.934182 39 H 5.279521 3.546137 4.960091 11.537762 2.710504 40 H 7.586388 6.078178 5.814088 15.073742 4.730559 41 H 7.581719 5.306682 5.862226 14.000040 4.714273 42 H 6.411220 3.228129 2.153158 12.900932 4.016818 43 H 3.359273 7.332959 8.684362 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961050 45 H 4.111163 8.216793 9.829362 5.633541 7.108600 46 H 2.449313 5.886242 8.045982 5.652444 4.880056 47 H 5.847182 9.637780 11.398969 3.494314 8.904794 48 H 4.844582 7.763425 9.920113 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689294 8.338091 6.625606 4.732210 27 C 5.223746 5.875232 7.086119 5.359654 4.123700 28 C 7.366292 7.826469 9.445889 7.697777 5.979906 29 C 6.586620 7.140455 8.356287 6.634320 5.509398 30 C 7.548871 8.029297 9.459578 7.706726 6.310197 31 C 8.923279 9.353598 10.760044 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836568 8.595460 6.947045 4.864009 46 H 4.570772 5.310903 6.255398 4.579363 3.716537 47 H 8.305817 8.711455 10.422774 8.680767 6.876344 48 H 7.048975 7.594096 8.615189 6.951261 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309116 6.827452 4.543665 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912167 4.342335 7.250505 5.585153 5.076781 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140904 7.606730 2.482740 9.439733 8.975040 28 C 10.326639 10.156587 3.780623 11.685511 11.535637 29 C 9.462348 8.776050 3.762771 10.744371 10.134181 30 C 10.482941 9.991068 4.273865 11.805224 11.364138 31 C 11.829580 11.210141 5.702428 13.137341 12.573369 32 H 2.737797 3.858624 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116661 35 H 4.551248 3.846315 4.098241 5.569470 4.994498 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102331 4.405329 5.371420 43 H 7.581393 8.341027 2.220567 8.923285 9.593642 44 H 5.798489 4.892561 7.953096 6.368142 5.533623 45 H 9.240647 9.541343 2.745902 10.611867 10.883763 46 H 7.390990 6.660398 2.670816 8.642614 8.014203 47 H 11.251051 11.180446 4.655795 12.619621 12.559112 48 H 9.810318 8.867550 4.630082 11.036489 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822914 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946346 0.000000 26 C 8.830641 3.025702 11.106255 1.403773 9.025281 27 C 8.031093 3.778099 9.783539 1.403212 7.805855 28 C 9.876371 4.409679 12.213743 2.425948 9.857852 29 C 9.165567 4.960028 11.018940 2.426825 8.749842 30 C 10.033498 5.219238 12.179915 2.803774 9.736787 31 C 11.262203 6.624175 13.451620 4.232355 10.816398 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824959 6.132055 4.663235 3.871271 34 H 2.646829 4.614798 5.108141 6.064807 4.137726 35 H 6.410499 4.871160 5.727889 4.901403 6.527614 36 H 6.153627 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633988 5.933046 5.355801 7.593166 38 H 3.677171 5.671236 5.124639 5.634723 3.139006 39 H 4.687874 7.285994 3.372942 7.434720 4.277023 40 H 5.057937 8.515103 2.162728 9.989810 6.336208 41 H 5.779428 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175636 8.212561 3.150593 43 H 7.615048 1.080595 9.826142 2.948870 8.471600 44 H 3.136721 8.480731 6.223407 8.507923 1.081489 45 H 8.950180 2.727993 11.343153 2.165823 9.370918 46 H 7.464042 4.044412 8.887660 2.147325 7.138182 47 H 10.707006 5.068363 13.198930 3.408810 10.747328 48 H 9.519456 5.902180 11.178837 3.409979 8.883721 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709264 5.018245 6.821878 6.252946 7.061939 34 H 7.066423 6.556455 8.293557 7.862296 8.651146 35 H 6.254621 4.670146 7.192383 5.859893 7.028216 36 H 7.706290 6.351245 8.763596 7.593664 8.719456 37 H 6.540806 5.517305 7.632632 6.772108 7.738327 38 H 6.935348 5.327420 7.797734 6.402681 7.570093 39 H 8.812973 7.053314 9.703390 8.130295 9.404399 40 H 11.149512 10.261397 12.389635 11.593482 12.598813 41 H 11.224031 9.516265 12.161631 10.597839 11.881631 42 H 9.152958 8.578541 10.278506 9.768737 10.564574 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219571 10.304756 9.043018 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381632 3.252018 0.000000 34 H 10.014242 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527125 1.776036 37 H 9.046022 2.473907 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581186 3.546100 40 H 13.957615 4.494127 6.149624 4.650798 6.438538 41 H 13.028015 5.806058 6.602122 6.116136 5.556533 42 H 11.839115 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667336 5.397665 5.926732 44 H 11.043163 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869350 7.053066 6.735447 46 H 4.596605 5.573739 4.579884 6.083546 3.784456 47 H 2.676157 8.956405 7.686183 9.113838 8.220990 48 H 2.676175 8.048881 6.773222 8.408158 6.060877 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357816 4.701335 43 H 6.815379 5.592312 6.667698 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154445 45 H 8.031095 6.780911 7.434431 9.307919 11.178505 46 H 5.501878 4.871605 4.463128 6.051674 9.516059 47 H 9.757546 8.561725 8.811081 10.753987 13.285799 48 H 7.827128 7.163639 6.518301 8.116594 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807393 4.167790 9.291556 0.000000 45 H 11.655233 9.150307 2.249897 10.011726 0.000000 46 H 8.507524 8.072115 4.798737 7.528640 4.298429 47 H 13.207481 11.062058 4.700785 11.199816 2.451540 48 H 10.549781 10.209352 6.348171 9.061980 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363446669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2528 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000003189 -0.000002116 2 9 0.000000318 -0.000002332 -0.000000760 3 9 -0.000000159 0.000001403 -0.000000200 4 8 -0.000000203 0.000001488 0.000000617 5 7 -0.000000026 -0.000000996 0.000002894 6 7 0.000000133 -0.000000262 -0.000001398 7 7 -0.000000158 0.000000408 0.000003787 8 7 -0.000000136 -0.000001080 0.000005366 9 7 -0.000000237 0.000002467 -0.000000066 10 6 -0.000000012 0.000000130 0.000000064 11 6 0.000000128 -0.000000421 -0.000001666 12 6 0.000000129 -0.000001336 0.000001319 13 6 -0.000000064 0.000000404 -0.000000006 14 6 -0.000000020 0.000001085 -0.000002868 15 6 0.000000134 -0.000001015 -0.000001615 16 6 0.000000114 -0.000000790 -0.000000417 17 6 -0.000000275 0.000001985 0.000000337 18 6 0.000000226 -0.000001208 -0.000001501 19 6 0.000000102 -0.000000497 -0.000000446 20 6 -0.000000268 0.000002344 0.000000298 21 6 0.000000067 -0.000001904 0.000003874 22 6 0.000000413 -0.000002764 -0.000001850 23 6 -0.000000148 0.000001096 -0.000000199 24 6 0.000000124 -0.000000426 -0.000001193 25 6 -0.000000150 0.000000115 0.000005075 26 6 0.000000171 -0.000001359 -0.000001286 27 6 -0.000000117 0.000001227 -0.000000692 28 6 0.000000130 -0.000000628 -0.000000956 29 6 -0.000000252 0.000001989 -0.000000469 30 6 -0.000000070 0.000001079 -0.000000646 31 6 -0.000000322 0.000001791 -0.000000213 32 1 0.000000242 -0.000001347 -0.000002134 33 1 0.000000114 -0.000001502 0.000001438 34 1 0.000000268 -0.000002513 0.000000893 35 1 -0.000000155 0.000002073 -0.000002450 36 1 -0.000000064 0.000001582 -0.000002903 37 1 0.000000069 0.000000725 -0.000004104 38 1 -0.000000250 0.000001534 0.000001805 39 1 -0.000000392 0.000002945 0.000000680 40 1 0.000000198 -0.000001472 -0.000000810 41 1 -0.000000459 0.000003565 0.000000549 42 1 0.000000228 -0.000003049 0.000003448 43 1 0.000000535 -0.000003803 -0.000002036 44 1 -0.000000383 0.000001208 0.000006084 45 1 0.000000388 -0.000002643 -0.000001656 46 1 -0.000000201 0.000001947 -0.000000650 47 1 0.000000220 -0.000001331 -0.000001109 48 1 -0.000000391 0.000003280 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000022 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= 5.23D-11 DEPred=-1.36D-12 R=-3.85D+01 Trust test=-3.85D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-8.94385518D-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= 5.36437102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 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2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 3.12089 -0.00000 0.00000 -0.00001 -0.00001 3.12089 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00001 -0.00001 3.14007 D5 -2.80442 -0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 -0.00000 -0.00000 -0.72515 D7 1.39733 0.00000 0.00000 -0.00000 -0.00000 1.39733 D8 3.11386 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 0.00000 -0.00000 -0.00000 1.10566 D12 -3.11966 -0.00000 0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 0.00000 -0.00001 -0.00001 2.12737 D14 -2.06870 -0.00000 0.00000 -0.00001 -0.00001 -2.06871 D15 -0.01084 -0.00000 0.00000 -0.00001 -0.00001 -0.01084 D16 -0.00376 0.00000 0.00000 -0.00000 -0.00000 -0.00376 D17 -3.13851 -0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11531 D19 0.03312 -0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12050 0.00000 0.00000 0.00001 0.00001 -3.12050 D22 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 0.00000 0.00000 0.00000 -3.13687 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00684 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 0.00000 0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22470 -0.00000 0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93995 -0.00000 0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 0.00000 0.00000 -0.00000 -0.00000 -0.89217 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 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0.00001 0.00001 -1.24483 D65 -2.17192 0.00000 0.00000 0.00001 0.00001 -2.17190 D66 0.93835 -0.00000 0.00000 0.00001 0.00001 0.93835 D67 -0.10965 0.00000 0.00000 0.00001 0.00001 -0.10964 D68 3.00062 -0.00000 0.00000 0.00001 0.00001 3.00062 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D74 0.00787 -0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 -0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00000 0.00001 0.00001 3.13916 D87 -3.14084 0.00000 0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00001 0.00001 -0.00170 D89 -3.11640 0.00000 0.00000 0.00009 0.00009 -3.11632 D90 0.02556 0.00000 0.00000 0.00009 0.00009 0.02564 D91 0.02443 0.00000 0.00000 0.00009 0.00009 0.02452 D92 -3.11679 0.00000 0.00000 0.00009 0.00009 -3.11670 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00258 -0.00000 0.00000 0.00001 0.00001 0.00259 D103 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00049 D104 -3.13938 0.00000 0.00000 0.00001 0.00001 -3.13937 D105 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 0.00000 -0.00001 -0.00001 3.13947 D112 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.026782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715034 2.562918 2 9 0 -3.569147 -1.141877 1.732321 3 9 0 -7.010464 -1.112039 -1.437625 4 8 0 -0.873473 0.289520 -1.258821 5 7 0 -2.130159 2.040761 0.730024 6 7 0 1.550131 -1.017923 0.230158 7 7 0 -1.822766 2.742863 -0.383053 8 7 0 -3.484072 3.761743 0.749995 9 7 0 8.660230 0.931266 -1.670433 10 6 0 -1.561190 -0.210096 -0.138941 11 6 0 -0.886811 -1.562551 0.256377 12 6 0 -1.437742 0.801633 1.025179 13 6 0 -3.038171 -0.457749 -0.476157 14 6 0 -0.805409 -2.514202 -0.940361 15 6 0 0.478307 -1.383652 0.866449 16 6 0 -3.968968 -0.907073 0.462170 17 6 0 -3.519355 -0.243095 -1.770074 18 6 0 2.652042 -0.968855 1.055490 19 6 0 -5.304213 -1.134354 0.171263 20 6 0 -4.851048 -0.457134 -2.113409 21 6 0 -3.121543 2.659973 1.389414 22 6 0 2.404130 -1.316497 2.361237 23 6 0 -5.722499 -0.899737 -1.130318 24 6 0 3.948665 -0.565586 0.491682 25 6 0 -2.664992 3.762544 -0.327585 26 6 0 5.114100 -0.524676 1.273133 27 6 0 4.033006 -0.209870 -0.863071 28 6 0 6.325916 -0.140988 0.723232 29 6 0 5.239879 0.175456 -1.424852 30 6 0 6.396330 0.212360 -0.632990 31 6 0 7.644072 0.608572 -1.204829 32 1 0 -1.527242 -2.012052 1.021208 33 1 0 -0.379688 1.026523 1.181826 34 1 0 -1.858870 0.401635 1.947330 35 1 0 -0.152155 -2.101185 -1.710353 36 1 0 -1.796915 -2.678412 -1.369948 37 1 0 -0.404153 -3.480211 -0.622995 38 1 0 -1.071867 1.244830 -1.315723 39 1 0 -2.815569 0.094661 -2.522319 40 1 0 -5.989142 -1.481710 0.935500 41 1 0 -5.210959 -0.287012 -3.121831 42 1 0 -3.534983 2.283560 2.314755 43 1 0 3.087246 -1.361427 3.197311 44 1 0 -2.679228 4.528683 -1.090768 45 1 0 5.081711 -0.795855 2.323068 46 1 0 3.134155 -0.239960 -1.468303 47 1 0 7.219947 -0.113589 1.336906 48 1 0 5.293108 0.448637 -2.473411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436850 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076312 3.633796 6.201309 2.932850 0.000000 6 N 2.562360 5.336560 8.722050 3.130546 4.811439 7 N 5.931104 4.755614 6.548634 2.772547 1.351436 8 N 7.156892 5.001769 6.401162 4.786116 2.189808 9 N 9.352730 12.862127 15.805061 9.564139 11.109710 10 C 3.861736 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369595 2.392941 3.841108 12 C 3.672962 2.969877 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139038 2.420101 2.919231 14 C 3.916034 4.082249 6.380913 2.822571 5.029198 15 C 1.749974 4.146092 7.839912 3.023836 4.306890 16 C 5.229525 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260290 9.979987 4.400999 5.659784 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136292 4.661312 21 C 5.959663 3.843436 6.110968 4.205475 1.342037 22 C 1.712012 6.008833 10.154199 5.140700 5.872973 23 C 7.497748 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641257 11.141066 5.200816 6.618304 25 C 7.073237 5.395744 6.623962 4.017292 2.090244 26 C 4.702504 8.717257 12.437776 6.551697 7.704266 27 C 4.977125 8.086868 11.095146 4.947681 6.751881 28 C 6.077595 9.996616 13.545157 7.479644 8.732999 29 C 6.294649 9.449976 12.317821 6.116670 7.901918 30 C 6.767109 10.331475 13.496058 7.297099 8.826203 31 C 8.191692 11.722935 14.757036 8.523690 10.066301 32 H 2.767192 2.330722 6.076316 3.305023 4.107747 33 H 3.271535 3.895851 7.443263 2.596874 2.072909 34 H 3.416550 2.313808 6.347287 3.356036 2.059651 35 H 4.384791 4.944503 6.934637 2.537646 5.198428 36 H 4.784298 3.889192 5.444189 3.110259 5.176053 37 H 3.821155 4.586121 7.065069 3.851675 5.940613 38 H 5.208551 4.606881 6.390355 0.977352 2.436918 39 H 6.469775 4.494315 4.497759 2.325109 3.851600 40 H 6.938155 2.570366 2.609881 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867156 3.474769 6.139171 4.881626 2.131632 43 H 2.446142 6.819236 11.113442 6.186278 6.699530 44 H 8.006417 6.396642 7.120229 4.610802 3.131536 45 H 4.433273 8.677907 12.667419 7.033647 7.911716 46 H 4.909588 7.482761 10.182080 4.047878 6.143885 47 H 6.775668 10.845196 14.532705 8.509039 9.614260 48 H 7.118503 9.937680 12.445338 6.287072 8.240251 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613481 10.715989 12.702525 0.000000 10 C 3.235604 2.974555 4.501465 10.398345 0.000000 11 C 2.497197 4.452132 5.944538 10.053741 1.562114 12 C 3.587510 2.428937 3.609078 10.452376 1.547258 13 C 4.676023 3.424879 4.416604 11.840956 1.535096 14 C 3.026141 5.383525 7.029938 10.099632 2.553896 15 C 1.299012 4.887159 6.495314 8.873470 2.558826 16 C 5.525086 4.317710 4.702745 12.939247 2.577694 17 C 5.504633 3.703807 4.731883 12.236476 2.548745 18 C 1.377602 5.989170 7.753952 6.865816 4.444513 19 C 6.855585 5.240281 5.255436 14.236020 3.867907 20 C 6.839728 4.733351 5.278886 13.589647 3.844831 21 C 6.057668 2.198939 1.324455 12.294766 3.606642 22 C 2.315159 6.471182 7.940753 7.774676 4.816511 23 C 7.399730 5.388400 5.502320 14.508866 4.333005 24 C 2.454785 6.709725 8.604538 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750746 4.127448 26 C 3.746060 7.844735 9.621623 4.833155 6.830256 27 C 2.830683 6.575646 8.653448 4.833759 5.640868 28 C 4.880601 8.714441 10.557836 3.511179 7.934391 29 C 4.216331 7.586691 9.679811 3.511461 6.932298 30 C 5.073880 8.603455 10.589292 2.591980 7.984026 31 C 6.468445 9.739175 11.730278 1.163398 9.302858 32 H 3.329306 4.966740 6.102414 10.940413 2.143396 33 H 2.968103 2.734437 4.159941 9.479692 2.160925 34 H 4.072483 3.303534 3.919849 11.136435 2.194391 35 H 2.799431 5.293153 7.178364 9.319629 2.833890 36 H 4.064515 5.510431 6.986863 11.066705 2.768309 37 H 3.257293 6.387228 7.988548 10.135151 3.502384 38 H 3.792713 1.917765 4.052255 9.743605 1.934183 39 H 5.279517 3.546137 4.960083 11.537745 2.710504 40 H 7.586386 6.078181 5.814085 15.073733 4.730559 41 H 7.581715 5.306684 5.862217 14.000022 4.714273 42 H 6.411218 3.228129 2.153158 12.900916 4.016815 43 H 3.359273 7.332969 8.684380 7.746581 5.836446 44 H 7.099096 2.103221 2.150437 11.910530 4.961049 45 H 4.111161 8.216899 9.829491 5.633541 7.108638 46 H 2.449312 5.886090 8.045831 5.652445 4.879995 47 H 5.847181 9.637854 11.399065 3.494313 8.904819 48 H 4.844580 7.763294 9.919975 3.495027 7.270837 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815503 4.490971 17 C 3.574600 3.638408 1.397082 3.634812 4.922746 18 C 3.676212 4.456666 5.914870 4.280827 2.221017 19 C 4.438923 4.407586 2.451916 4.835176 5.829491 20 C 4.749001 4.804778 2.442769 4.687725 6.175760 21 C 4.909941 2.534025 3.634213 6.128982 5.439055 22 C 3.914240 4.586012 6.197330 4.757750 2.438790 23 C 5.074064 5.089201 2.798017 5.178838 6.532323 24 C 4.942786 5.582767 7.054376 5.333767 3.585118 25 C 5.644429 3.478952 4.239364 6.575035 6.147306 26 C 6.174294 6.689335 8.338106 6.625583 4.732210 27 C 5.223745 5.875177 7.086091 5.359680 4.123698 28 C 7.366290 7.826500 9.445899 7.697758 5.979905 29 C 6.586617 7.140404 8.356260 6.634342 5.509396 30 C 7.548869 8.029286 9.459569 7.706727 6.310195 31 C 8.923276 9.353585 10.760033 9.011958 7.720579 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167457 4.190730 3.543051 1.090968 2.748134 36 H 2.172181 4.239852 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718959 38 H 3.222908 2.410416 2.733130 3.787112 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951643 40 H 5.147963 5.092832 3.427755 5.608564 6.468561 41 H 5.633609 5.711392 3.427791 5.397042 7.033970 42 H 5.103166 2.873593 3.943449 6.408188 5.626058 43 H 4.947997 5.465575 7.199426 5.796721 3.498568 44 H 6.490816 4.461997 5.036972 7.289448 6.982580 45 H 6.362570 6.836648 8.595491 6.947004 4.864008 46 H 4.570770 5.310801 6.255349 4.579417 3.716534 47 H 8.305814 8.711508 10.422793 8.680738 6.876343 48 H 7.048973 7.594016 8.615147 6.951299 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826176 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781763 4.309110 6.827458 4.543662 4.997732 22 C 6.662617 7.301206 1.373788 8.015467 8.567297 23 C 2.368743 2.386275 8.655372 1.387126 1.386288 24 C 7.925049 7.809666 1.470284 9.275878 9.177866 25 C 4.912167 4.342333 7.250509 5.585154 5.076779 26 C 9.127213 9.158436 2.511253 10.494144 10.525085 27 C 8.140881 7.606703 2.482739 9.439712 8.975015 28 C 10.326649 10.156593 3.780623 11.685519 11.535641 29 C 9.462325 8.776021 3.762771 10.744350 10.134155 30 C 10.482934 9.991056 4.273865 11.805217 11.364126 31 C 11.829572 11.210127 5.702427 13.137332 12.573356 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631649 5.471889 5.749163 34 H 2.893256 4.122133 4.798119 4.169420 5.116661 35 H 4.551244 3.846310 4.098241 5.569464 4.994492 36 H 3.348450 3.009597 5.347762 4.130445 3.848966 37 H 4.528413 4.636722 4.297040 5.490398 5.579892 38 H 4.023032 2.900096 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401639 1.084155 42 H 3.714909 4.803130 7.102339 4.405323 5.371412 43 H 7.581398 8.341029 2.220567 8.923290 9.593644 44 H 5.798490 4.892559 7.953098 6.368143 5.533622 45 H 9.240677 9.541368 2.745902 10.611893 10.883785 46 H 7.390949 6.660351 2.670815 8.642578 8.014162 47 H 11.251071 11.180461 4.655795 12.619638 12.559125 48 H 9.810282 8.867507 4.630081 11.036456 10.190874 21 22 23 24 25 21 C 0.000000 22 C 6.876760 0.000000 23 C 5.077948 8.854759 0.000000 24 C 7.822915 2.538640 9.811929 0.000000 25 C 2.090977 7.663056 5.632902 7.946343 0.000000 26 C 8.830704 3.025704 11.106265 1.403772 9.025343 27 C 8.031019 3.778097 9.783517 1.403211 7.805767 28 C 9.876420 4.409681 12.213749 2.425948 9.857901 29 C 9.165495 4.960027 11.018916 2.426825 8.749753 30 C 10.033486 5.219239 12.179905 2.803774 9.736767 31 C 11.262185 6.624176 13.451608 4.232355 10.816372 32 H 4.950272 4.211313 4.844222 5.688428 6.038185 33 H 3.198285 3.824971 6.132056 4.663234 3.871272 34 H 2.646829 4.614810 5.108142 6.064808 4.137726 35 H 6.410495 4.871157 5.727883 4.901403 6.527611 36 H 6.153623 5.781465 4.316401 6.398547 6.582248 37 H 7.009698 4.633978 5.933045 5.355798 7.593165 38 H 3.677169 5.671242 5.124639 5.634719 3.139004 39 H 4.687868 7.285996 3.372942 7.434715 4.277019 40 H 5.057934 8.515107 2.162728 9.989808 6.336209 41 H 5.779422 9.439993 2.145514 9.850573 5.539734 42 H 1.081145 6.945188 5.175628 8.212564 3.150593 43 H 7.615066 1.080595 9.826146 2.948870 8.471613 44 H 3.136721 8.480743 6.223407 8.507919 1.081489 45 H 8.950299 2.727997 11.343175 2.165823 9.371039 46 H 7.463908 4.044410 8.887624 2.147325 7.138023 47 H 10.707092 5.068365 13.198944 3.408810 10.747416 48 H 9.519337 5.902179 11.178801 3.409979 8.883575 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789003 0.000000 29 C 2.790184 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810519 6.141231 8.078475 7.520793 8.394484 33 H 5.709313 5.018181 6.821915 6.252889 7.061928 34 H 7.066463 6.556409 8.293587 7.862252 8.651139 35 H 6.254599 4.670175 7.192365 5.859918 7.028218 36 H 7.706269 6.351268 8.763579 7.593685 8.719457 37 H 6.540765 5.517349 7.632599 6.772147 7.738329 38 H 6.935381 5.327361 7.797757 6.402625 7.570077 39 H 8.812983 7.053284 9.703395 8.130264 9.404386 40 H 11.149524 10.261378 12.389643 11.593463 12.598807 41 H 11.224038 9.516241 12.161633 10.597812 11.881618 42 H 9.153021 8.578475 10.278556 9.768673 10.564565 43 H 2.917319 4.325187 4.254354 5.325432 5.300759 44 H 9.584384 8.219478 10.304807 9.042923 10.060117 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381618 3.252017 0.000000 34 H 10.014232 2.606447 1.778893 0.000000 35 H 8.269189 3.059450 4.266031 4.749277 0.000000 36 H 9.998188 2.496875 4.716633 4.527125 1.776036 37 H 9.046027 2.473908 4.854753 4.877653 1.774137 38 H 8.739835 4.034339 2.600869 3.460905 3.492481 39 H 10.554808 4.319098 4.530184 4.581186 3.546097 40 H 13.957608 4.494126 6.149624 4.650799 6.438533 41 H 13.028000 5.806058 6.602122 6.116137 5.556527 42 H 11.839102 4.914933 3.580441 2.546762 6.846240 43 H 6.635088 5.143174 4.667346 5.397676 5.926730 44 H 11.043134 6.969127 4.766308 5.189947 7.122157 45 H 4.580847 6.844869 5.869444 7.053144 6.735408 46 H 4.596605 5.573741 4.579765 6.083461 3.784518 47 H 2.676157 8.956402 7.686244 9.113890 8.220961 48 H 2.676175 8.048883 6.773132 8.408088 6.060919 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822004 0.000000 39 H 3.171049 4.711906 2.412314 0.000000 40 H 4.931729 6.133108 6.056535 4.951063 0.000000 41 H 4.521458 6.288567 4.768716 2.498596 4.300559 42 H 6.420209 7.187038 4.508466 5.357809 4.701329 43 H 6.815375 5.592303 6.667704 8.347310 9.354736 44 H 7.266267 8.338894 3.663045 4.661381 7.154447 45 H 8.031058 6.780838 7.434495 9.307944 11.178530 46 H 5.501925 4.871693 4.463014 6.051622 9.516026 47 H 9.757519 8.561673 8.811124 10.754002 13.285816 48 H 7.827164 7.163705 6.518210 8.116546 11.943035 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485520 7.610437 0.000000 44 H 5.807391 4.167791 9.291568 0.000000 45 H 11.655252 9.150425 2.249904 10.011850 0.000000 46 H 8.507484 8.071993 4.798734 7.528473 4.298429 47 H 13.207491 11.062144 4.700789 11.199909 2.451540 48 H 10.549741 10.209244 6.348169 9.061822 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368009423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000002 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2519 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2885 1266. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003386 -0.000002191 2 9 0.000000293 -0.000002297 -0.000000838 3 9 -0.000000143 0.000001403 -0.000000192 4 8 -0.000000158 0.000001358 0.000000504 5 7 -0.000000080 -0.000001322 0.000003097 6 7 0.000000142 -0.000000292 -0.000001439 7 7 0.000000188 0.000000395 0.000003727 8 7 0.000000236 -0.000001007 0.000005379 9 7 -0.000000284 0.000002444 -0.000000061 10 6 0.000000009 0.000000162 0.000000111 11 6 0.000000044 -0.000000357 -0.000001558 12 6 0.000000119 -0.000001302 0.000001307 13 6 -0.000000160 0.000000382 -0.000000036 14 6 0.000000016 0.000001045 -0.000002956 15 6 0.000000227 -0.000000927 -0.000001543 16 6 -0.000000007 -0.000000844 -0.000000322 17 6 -0.000000248 0.000001979 0.000000337 18 6 -0.000000021 -0.000001412 -0.000001530 19 6 0.000000299 -0.000000482 -0.000000325 20 6 -0.000000331 0.000002342 0.000000264 21 6 -0.000000047 -0.000001685 0.000003652 22 6 0.000000403 -0.000002611 -0.000001726 23 6 -0.000000210 0.000001125 -0.000000242 24 6 0.000000113 -0.000000457 -0.000001136 25 6 -0.000000799 0.000000189 0.000005271 26 6 0.000000468 -0.000001308 -0.000001189 27 6 -0.000000119 0.000001317 -0.000001059 28 6 0.000000130 -0.000000609 -0.000000962 29 6 -0.000000126 0.000001971 -0.000000419 30 6 -0.000000127 0.000001073 -0.000000646 31 6 -0.000000350 0.000001807 -0.000000172 32 1 0.000000287 -0.000001334 -0.000002178 33 1 0.000000126 -0.000001475 0.000001463 34 1 0.000000282 -0.000002498 0.000000845 35 1 -0.000000153 0.000002079 -0.000002444 36 1 -0.000000061 0.000001601 -0.000002884 37 1 0.000000048 0.000000744 -0.000004090 38 1 -0.000000243 0.000001599 0.000001828 39 1 -0.000000349 0.000002941 0.000000666 40 1 0.000000178 -0.000001470 -0.000000826 41 1 -0.000000486 0.000003573 0.000000507 42 1 0.000000252 -0.000003052 0.000003421 43 1 0.000000536 -0.000003783 -0.000002017 44 1 -0.000000332 0.000001128 0.000006094 45 1 0.000000404 -0.000002601 -0.000001622 46 1 -0.000000201 0.000001907 -0.000000625 47 1 0.000000166 -0.000001312 -0.000001100 48 1 -0.000000424 0.000003263 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000063 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= -1.46D-11 DEPred=-1.03D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.82D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-6.57771704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28689 0.71311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77843 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 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0.00000 0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A73 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-3.14128 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 -0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.962778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715027 2.562910 2 9 0 -3.569148 -1.141897 1.732311 3 9 0 -7.010464 -1.112037 -1.437635 4 8 0 -0.873476 0.289535 -1.258815 5 7 0 -2.130168 2.040756 0.730045 6 7 0 1.550134 -1.017924 0.230149 7 7 0 -1.822774 2.742870 -0.383025 8 7 0 -3.484080 3.761739 0.750033 9 7 0 8.660244 0.931231 -1.670438 10 6 0 -1.561192 -0.210091 -0.138940 11 6 0 -0.886809 -1.562548 0.256367 12 6 0 -1.437749 0.801627 1.025189 13 6 0 -3.038172 -0.457746 -0.476159 14 6 0 -0.805405 -2.514189 -0.940379 15 6 0 0.478308 -1.383650 0.866440 16 6 0 -3.968969 -0.907082 0.462163 17 6 0 -3.519357 -0.243080 -1.770075 18 6 0 2.652042 -0.968849 1.055483 19 6 0 -5.304212 -1.134364 0.171253 20 6 0 -4.851049 -0.457120 -2.113413 21 6 0 -3.121552 2.659963 1.389440 22 6 0 2.404128 -1.316485 2.361232 23 6 0 -5.722499 -0.899734 -1.130326 24 6 0 3.948668 -0.565585 0.491677 25 6 0 -2.665001 3.762549 -0.327548 26 6 0 5.114086 -0.524602 1.273148 27 6 0 4.033028 -0.209949 -0.863096 28 6 0 6.325906 -0.140923 0.723247 29 6 0 5.239904 0.175368 -1.424877 30 6 0 6.396338 0.212343 -0.632995 31 6 0 7.644084 0.608545 -1.204834 32 1 0 -1.527238 -2.012057 1.021195 33 1 0 -0.379696 1.026519 1.181840 34 1 0 -1.858878 0.401620 1.947335 35 1 0 -0.152150 -2.101165 -1.710366 36 1 0 -1.796911 -2.678396 -1.369968 37 1 0 -0.404149 -3.480200 -0.623020 38 1 0 -1.071869 1.244846 -1.315708 39 1 0 -2.815571 0.094685 -2.522315 40 1 0 -5.989142 -1.481729 0.935486 41 1 0 -5.210960 -0.286988 -3.121833 42 1 0 -3.534993 2.283540 2.314777 43 1 0 3.087243 -1.361415 3.197306 44 1 0 -2.679235 4.528696 -1.090723 45 1 0 5.081682 -0.795711 2.323100 46 1 0 3.134189 -0.240093 -1.468345 47 1 0 7.219923 -0.113467 1.336938 48 1 0 5.293148 0.448486 -2.473453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611302 4.273463 6.297539 0.000000 5 N 5.076297 3.633798 6.201309 2.932851 0.000000 6 N 2.562360 5.336563 8.722052 3.130550 4.811448 7 N 5.931088 4.755617 6.548637 2.772548 1.351436 8 N 7.156876 5.001776 6.401170 4.786118 2.189809 9 N 9.352730 12.862138 15.805070 9.564153 11.109741 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672949 2.969878 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916040 4.082246 6.380913 2.822571 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484637 17 C 6.259461 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260292 9.979988 4.400998 5.659785 19 C 6.536648 2.333969 2.345274 4.868676 4.524179 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843442 6.110972 4.205476 1.342037 22 C 1.712012 6.008831 10.154198 5.140693 5.872962 23 C 7.497747 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641261 11.141069 5.200819 6.618314 25 C 7.073221 5.395749 6.623967 4.017294 2.090244 26 C 4.702503 8.717250 12.437771 6.551684 7.704235 27 C 4.977127 8.086887 11.095159 4.947712 6.751944 28 C 6.077595 9.996612 13.545155 7.479636 8.732981 29 C 6.294650 9.449996 12.317836 6.116700 7.901982 30 C 6.767109 10.331484 13.496065 7.297109 8.826227 31 C 8.191692 11.722945 14.757044 8.523702 10.066329 32 H 2.767193 2.330721 6.076318 3.305023 4.107747 33 H 3.271518 3.895851 7.443262 2.596875 2.072908 34 H 3.416538 2.313808 6.347285 3.356036 2.059651 35 H 4.384794 4.944502 6.934639 2.537648 5.198430 36 H 4.784303 3.889189 5.444189 3.110258 5.176052 37 H 3.821166 4.586116 7.065068 3.851676 5.940613 38 H 5.208539 4.606882 6.390357 0.977352 2.436918 39 H 6.469771 4.494314 4.497759 2.325109 3.851599 40 H 6.938154 2.570367 2.609880 5.841436 5.228937 41 H 8.360949 5.195106 2.599123 4.755732 5.454048 42 H 5.867143 3.474774 6.139173 4.881628 2.131632 43 H 2.446142 6.819233 11.113440 6.186271 6.699517 44 H 8.006400 6.396647 7.120236 4.610803 3.131536 45 H 4.433271 8.677887 12.667406 7.033618 7.911646 46 H 4.909591 7.482792 10.182102 4.047936 6.143992 47 H 6.775666 10.845185 14.532698 8.509022 9.614219 48 H 7.118505 9.937708 12.445361 6.287118 8.240348 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961233 2.254297 0.000000 9 N 7.613482 10.716022 12.702561 0.000000 10 C 3.235609 2.974556 4.501467 10.398358 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587519 2.428937 3.609078 10.452400 1.547258 13 C 4.676026 3.424881 4.416610 11.840967 1.535096 14 C 3.026137 5.383526 7.029941 10.099624 2.553896 15 C 1.299012 4.887157 6.495314 8.873471 2.558826 16 C 5.525089 4.317713 4.702752 12.939258 2.577695 17 C 5.504636 3.703809 4.731888 12.236487 2.548745 18 C 1.377602 5.989169 7.753952 6.865816 4.444514 19 C 6.855588 5.240284 5.255444 14.236030 3.867907 20 C 6.839731 4.733353 5.278892 13.589657 3.844831 21 C 6.057678 2.198939 1.324455 12.294800 3.606644 22 C 2.315159 6.471167 7.940738 7.774675 4.816506 23 C 7.399733 5.388403 5.502327 14.508875 4.333005 24 C 2.454786 6.709732 8.604546 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750782 4.127450 26 C 3.746061 7.844699 9.621581 4.833155 6.830245 27 C 2.830684 6.575714 8.653520 4.833759 5.640895 28 C 4.880602 8.714418 10.557808 3.511179 7.934385 29 C 4.216333 7.586761 9.679886 3.511461 6.932324 30 C 5.073881 8.603479 10.589318 2.591979 7.984036 31 C 6.468447 9.739204 11.730310 1.163398 9.302870 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968115 2.734436 4.159939 9.479720 2.160925 34 H 4.072492 3.303534 3.919849 11.136458 2.194391 35 H 2.799425 5.293155 7.178368 9.319620 2.833892 36 H 4.064511 5.510431 6.986866 11.066697 2.768307 37 H 3.257288 6.387229 7.988550 10.135139 3.502384 38 H 3.792717 1.917766 4.052258 9.743625 1.934183 39 H 5.279520 3.546137 4.960086 11.537757 2.710504 40 H 7.586388 6.078185 5.814094 15.073743 4.730559 41 H 7.581717 5.306686 5.862223 14.000032 4.714273 42 H 6.411228 3.228129 2.153158 12.900949 4.016816 43 H 3.359273 7.332953 8.684362 7.746580 5.836440 44 H 7.099102 2.103221 2.150437 11.910567 4.961050 45 H 4.111162 8.216822 9.829403 5.633541 7.108612 46 H 2.449313 5.886210 8.045952 5.652444 4.880043 47 H 5.847182 9.637806 11.399007 3.494314 8.904804 48 H 4.844581 7.763402 9.920092 3.495027 7.270876 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815502 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456669 5.914871 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835175 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439056 22 C 3.914240 4.586004 6.197327 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178838 6.532324 24 C 4.942787 5.582776 7.054380 5.333765 3.585118 25 C 5.644430 3.478952 4.239368 6.575037 6.147305 26 C 6.174295 6.689313 8.338097 6.625597 4.732210 27 C 5.223746 5.875228 7.086113 5.359657 4.123700 28 C 7.366292 7.826487 9.445894 7.697768 5.979906 29 C 6.586619 7.140453 8.356282 6.634321 5.509398 30 C 7.548870 8.029306 9.459578 7.706722 6.310196 31 C 8.923278 9.353607 10.760044 9.011951 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133363 35 H 2.167457 4.190731 3.543052 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222907 2.410416 2.733132 3.787113 3.751508 39 H 3.766646 3.870781 2.131076 3.653699 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468562 41 H 5.633611 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943451 6.408190 5.626059 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036976 7.289450 6.982578 45 H 6.362571 6.836595 8.595470 6.947031 4.864009 46 H 4.570771 5.310886 6.255386 4.579373 3.716537 47 H 8.305816 8.711479 10.422781 8.680756 6.876344 48 H 7.048974 7.594088 8.615180 6.951266 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309112 6.827459 4.543666 4.997734 22 C 6.662615 7.301204 1.373788 8.015466 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809669 1.470285 9.275881 9.177869 25 C 4.912172 4.342336 7.250507 5.585159 5.076783 26 C 9.127205 9.158428 2.511253 10.494138 10.525078 27 C 8.140900 7.606723 2.482740 9.439729 8.975032 28 C 10.326645 10.156589 3.780624 11.685515 11.535638 29 C 9.462344 8.776042 3.762771 10.744367 10.134173 30 C 10.482942 9.991065 4.273865 11.805224 11.364134 31 C 11.829581 11.210137 5.702427 13.137341 12.573365 32 H 2.737797 3.858627 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631652 5.471889 5.749163 34 H 2.893255 4.122132 4.798123 4.169418 5.116659 35 H 4.551244 3.846313 4.098238 5.569465 4.994495 36 H 3.348447 3.009596 5.347761 4.130443 3.848966 37 H 4.528410 4.636723 4.297041 5.490395 5.579893 38 H 4.023034 2.900099 4.938675 5.077836 4.220808 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657223 1.083441 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714913 4.803131 7.102342 4.405326 5.371413 43 H 7.581395 8.341026 2.220567 8.923289 9.593642 44 H 5.798495 4.892563 7.953095 6.368150 5.533627 45 H 9.240658 9.541350 2.745902 10.611877 10.883769 46 H 7.390980 6.660385 2.670816 8.642605 8.014190 47 H 11.251060 11.180450 4.655795 12.619629 12.559116 48 H 9.810311 8.867539 4.630082 11.036481 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822925 2.538639 9.811932 0.000000 25 C 2.090977 7.663041 5.632907 7.946350 0.000000 26 C 8.830669 3.025703 11.106259 1.403773 9.025302 27 C 8.031085 3.778098 9.783533 1.403212 7.805840 28 C 9.876398 4.409680 12.213746 2.425948 9.857873 29 C 9.165563 4.960027 11.018933 2.426825 8.749830 30 C 10.033510 5.219238 12.179913 2.803774 9.736792 31 C 11.262215 6.624175 13.451617 4.232355 10.816404 32 H 4.950274 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663245 3.871270 34 H 2.646829 4.614804 5.108140 6.064818 4.137726 35 H 6.410499 4.871160 5.727885 4.901399 6.527615 36 H 6.153624 5.781469 4.316400 6.398544 6.582249 37 H 7.009699 4.633988 5.933044 5.355796 7.593166 38 H 3.677170 5.671231 5.124641 5.634722 3.139005 39 H 4.687868 7.285993 3.372942 7.434717 4.277020 40 H 5.057940 8.515106 2.162728 9.989812 6.336215 41 H 5.779423 9.439991 2.145514 9.850576 5.539738 42 H 1.081145 6.945178 5.175631 8.212575 3.150593 43 H 7.615051 1.080595 9.826144 2.948869 8.471595 44 H 3.136721 8.480726 6.223414 8.507925 1.081489 45 H 8.950221 2.727994 11.343161 2.165823 9.370953 46 H 7.464018 4.044412 8.887649 2.147325 7.138149 47 H 10.707044 5.068364 13.198935 3.408810 10.747359 48 H 9.519441 5.902180 11.178826 3.409979 8.883696 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709287 5.018242 6.821900 6.252946 7.061951 34 H 7.066445 6.556454 8.293577 7.862297 8.651157 35 H 6.254611 4.670148 7.192374 5.859894 7.028211 36 H 7.706282 6.351247 8.763588 7.593665 8.719451 37 H 6.540791 5.517311 7.632618 6.772111 7.738320 38 H 6.935356 5.327407 7.797741 6.402670 7.570092 39 H 8.812974 7.053305 9.703390 8.130286 9.404395 40 H 11.149519 10.261394 12.389641 11.593479 12.598814 41 H 11.224032 9.516257 12.161630 10.597829 11.881625 42 H 9.152990 8.578537 10.278536 9.768737 10.564590 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584339 8.219553 10.304775 9.043002 10.060142 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381644 3.252015 0.000000 34 H 10.014253 2.606446 1.778893 0.000000 35 H 8.269181 3.059450 4.266034 4.749277 0.000000 36 H 9.998181 2.496876 4.716632 4.527123 1.776036 37 H 9.046015 2.473907 4.854754 4.877652 1.774137 38 H 8.739852 4.034339 2.600868 3.460905 3.492482 39 H 10.554818 4.319100 4.530184 4.581184 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438533 41 H 13.028009 5.806061 6.602122 6.116135 5.556531 42 H 11.839131 4.914935 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667333 5.397669 5.926732 44 H 11.043166 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844873 5.869382 7.053096 6.735433 46 H 4.596604 5.573739 4.579866 6.083534 3.784467 47 H 2.676157 8.956404 7.686210 9.113864 8.220978 48 H 2.676175 8.048882 6.773215 8.408153 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171049 4.711908 2.412316 0.000000 40 H 4.931727 6.133104 6.056538 4.951063 0.000000 41 H 4.521459 6.288569 4.768719 2.498597 4.300559 42 H 6.420209 7.187039 4.508468 5.357809 4.701334 43 H 6.815379 5.592313 6.667692 8.347306 9.354735 44 H 7.266268 8.338895 3.663047 4.661383 7.154454 45 H 8.031083 6.780888 7.434446 9.307924 11.178516 46 H 5.501886 4.871623 4.463101 6.051659 9.516051 47 H 9.757535 8.561706 8.811093 10.753990 13.285808 48 H 7.827132 7.163649 6.518282 8.116580 11.943058 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485518 7.610425 0.000000 44 H 5.807396 4.167790 9.291549 0.000000 45 H 11.655238 9.150352 2.249898 10.011759 0.000000 46 H 8.507511 8.072095 4.798736 7.528602 4.298429 47 H 13.207483 11.062099 4.700786 11.199846 2.451540 48 H 10.549768 10.209340 6.348170 9.061950 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361978177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2824 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2807. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3043 1946. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003078 -0.000002104 2 9 0.000000319 -0.000002333 -0.000000722 3 9 -0.000000157 0.000001411 -0.000000202 4 8 -0.000000204 0.000001486 0.000000603 5 7 0.000000085 -0.000001041 0.000002939 6 7 0.000000061 -0.000000201 -0.000001338 7 7 -0.000000286 0.000000368 0.000003730 8 7 -0.000000052 -0.000001129 0.000005145 9 7 -0.000000307 0.000002457 -0.000000025 10 6 -0.000000002 0.000000016 0.000000110 11 6 0.000000115 -0.000000356 -0.000001682 12 6 0.000000113 -0.000001384 0.000001313 13 6 -0.000000011 0.000000436 0.000000005 14 6 -0.000000029 0.000001101 -0.000002841 15 6 0.000000187 -0.000001134 -0.000001683 16 6 0.000000103 -0.000000783 -0.000000403 17 6 -0.000000272 0.000001982 0.000000322 18 6 0.000000272 -0.000001157 -0.000001432 19 6 0.000000020 -0.000000485 -0.000000545 20 6 -0.000000317 0.000002333 0.000000294 21 6 0.000000066 -0.000001864 0.000003888 22 6 0.000000421 -0.000002867 -0.000001928 23 6 -0.000000087 0.000001094 -0.000000107 24 6 0.000000086 -0.000000449 -0.000001159 25 6 -0.000000209 0.000000302 0.000005213 26 6 0.000000157 -0.000001360 -0.000001350 27 6 -0.000000122 0.000001233 -0.000000702 28 6 0.000000098 -0.000000624 -0.000001011 29 6 -0.000000252 0.000001993 -0.000000452 30 6 -0.000000098 0.000001063 -0.000000543 31 6 -0.000000160 0.000001835 -0.000000314 32 1 0.000000254 -0.000001366 -0.000002132 33 1 0.000000130 -0.000001494 0.000001433 34 1 0.000000265 -0.000002515 0.000000899 35 1 -0.000000152 0.000002075 -0.000002455 36 1 -0.000000091 0.000001568 -0.000002923 37 1 0.000000078 0.000000718 -0.000004113 38 1 -0.000000267 0.000001553 0.000001812 39 1 -0.000000380 0.000002940 0.000000641 40 1 0.000000223 -0.000001459 -0.000000806 41 1 -0.000000445 0.000003566 0.000000547 42 1 0.000000230 -0.000003055 0.000003493 43 1 0.000000538 -0.000003825 -0.000002017 44 1 -0.000000390 0.000001172 0.000006103 45 1 0.000000402 -0.000002646 -0.000001608 46 1 -0.000000212 0.000001940 -0.000000652 47 1 0.000000204 -0.000001327 -0.000001104 48 1 -0.000000391 0.000003290 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006103 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000024 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= -1.23D-11 DEPred=-2.96D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.38876770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.61485 0.38515 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 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 0.000150 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.044846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715054 2.562907 2 9 0 -3.569145 -1.141880 1.732320 3 9 0 -7.010471 -1.112025 -1.437615 4 8 0 -0.873476 0.289516 -1.258826 5 7 0 -2.130151 2.040756 0.730028 6 7 0 1.550129 -1.017929 0.230151 7 7 0 -1.822760 2.742860 -0.383049 8 7 0 -3.484052 3.761747 0.750012 9 7 0 8.660228 0.931280 -1.670422 10 6 0 -1.561190 -0.210100 -0.138945 11 6 0 -0.886813 -1.562558 0.256367 12 6 0 -1.437737 0.801625 1.025176 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805412 -2.514204 -0.940375 15 6 0 0.478305 -1.383663 0.866440 16 6 0 -3.968969 -0.907072 0.462171 17 6 0 -3.519361 -0.243091 -1.770074 18 6 0 2.652039 -0.968861 1.055484 19 6 0 -5.304215 -1.134349 0.171267 20 6 0 -4.851055 -0.457126 -2.113405 21 6 0 -3.121527 2.659973 1.389426 22 6 0 2.404127 -1.316510 2.361230 23 6 0 -5.722504 -0.899727 -1.130311 24 6 0 3.948662 -0.565586 0.491681 25 6 0 -2.664980 3.762545 -0.327574 26 6 0 5.114086 -0.524629 1.273146 27 6 0 4.033014 -0.209913 -0.863083 28 6 0 6.325903 -0.140938 0.723247 29 6 0 5.239888 0.175417 -1.424861 30 6 0 6.396327 0.212367 -0.632985 31 6 0 7.644070 0.608583 -1.204821 32 1 0 -1.527244 -2.012061 1.021196 33 1 0 -0.379682 1.026512 1.181822 34 1 0 -1.858864 0.401626 1.947328 35 1 0 -0.152156 -2.101186 -1.710364 36 1 0 -1.796919 -2.678408 -1.369964 37 1 0 -0.404161 -3.480215 -0.623012 38 1 0 -1.071866 1.244828 -1.315724 39 1 0 -2.815575 0.094664 -2.522319 40 1 0 -5.989143 -1.481703 0.935506 41 1 0 -5.210968 -0.287000 -3.121825 42 1 0 -3.534964 2.283560 2.314768 43 1 0 3.087242 -1.361445 3.197304 44 1 0 -2.679215 4.528686 -1.090754 45 1 0 5.081689 -0.795770 2.323089 46 1 0 3.134171 -0.240037 -1.468326 47 1 0 7.219925 -0.113502 1.336933 48 1 0 5.293125 0.448565 -2.473429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611312 4.273463 6.297539 0.000000 5 N 5.076312 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722051 3.130548 4.811434 7 N 5.931105 4.755613 6.548633 2.772547 1.351436 8 N 7.156891 5.001773 6.401172 4.786119 2.189809 9 N 9.352730 12.862123 15.805066 9.564140 11.109697 10 C 3.861737 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672962 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401000 5.659775 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959662 3.843440 6.110975 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140701 5.872966 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641252 11.141068 5.200816 6.618293 25 C 7.073238 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717244 12.437771 6.551688 7.704229 27 C 4.977126 8.086872 11.095155 4.947695 6.751897 28 C 6.077595 9.996604 13.545155 7.479636 8.732965 29 C 6.294649 9.449980 12.317831 6.116682 7.901930 30 C 6.767109 10.331471 13.496062 7.297100 8.826190 31 C 8.191692 11.722931 14.757041 8.523691 10.066288 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271536 3.895850 7.443263 2.596875 2.072908 34 H 3.416548 2.313806 6.347285 3.356036 2.059651 35 H 4.384789 4.944507 6.934647 2.537646 5.198428 36 H 4.784298 3.889199 5.444196 3.110253 5.176053 37 H 3.821154 4.586123 7.065072 3.851674 5.940613 38 H 5.208553 4.606881 6.390356 0.977352 2.436918 39 H 6.469775 4.494315 4.497759 2.325109 3.851602 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195107 2.599123 4.755731 5.454050 42 H 5.867153 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186280 6.699523 44 H 8.006417 6.396643 7.120232 4.610803 3.131536 45 H 4.433273 8.677887 12.667409 7.033630 7.911659 46 H 4.909589 7.482774 10.182096 4.047907 6.143929 47 H 6.775667 10.845179 14.532699 8.509026 9.614212 48 H 7.118504 9.937689 12.445354 6.287092 8.240281 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613481 10.715978 12.702503 0.000000 10 C 3.235603 2.974555 4.501468 10.398344 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587504 2.428937 3.609079 10.452366 1.547258 13 C 4.676023 3.424879 4.416611 11.840957 1.535096 14 C 3.026143 5.383524 7.029942 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317709 4.702752 12.939247 2.577695 17 C 5.504635 3.703808 4.731893 12.236481 2.548745 18 C 1.377602 5.989163 7.753940 6.865816 4.444511 19 C 6.855586 5.240281 5.255444 14.236021 3.867907 20 C 6.839731 4.733351 5.278896 13.589653 3.844831 21 C 6.057661 2.198939 1.324455 12.294747 3.606645 22 C 2.315159 6.471176 7.940742 7.774675 4.816509 23 C 7.399732 5.388399 5.502329 14.508870 4.333005 24 C 2.454786 6.709715 8.604522 5.395753 5.557205 25 C 6.397745 1.323696 1.353540 11.750729 4.127450 26 C 3.746061 7.844699 9.621574 4.833155 6.830245 27 C 2.830683 6.575666 8.653465 4.833759 5.640877 28 C 4.880602 8.714407 10.557788 3.511179 7.934381 29 C 4.216332 7.586707 9.679823 3.511461 6.932306 30 C 5.073881 8.603444 10.589272 2.591980 7.984024 31 C 6.468446 9.739164 11.730257 1.163398 9.302857 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734437 4.159939 9.479680 2.160925 34 H 4.072477 3.303534 3.919849 11.136424 2.194391 35 H 2.799431 5.293152 7.178368 9.319633 2.833891 36 H 4.064516 5.510428 6.986868 11.066709 2.768307 37 H 3.257298 6.387227 7.988551 10.135162 3.502384 38 H 3.792712 1.917765 4.052258 9.743602 1.934183 39 H 5.279520 3.546138 4.960092 11.537751 2.710504 40 H 7.586386 6.078180 5.814092 15.073733 4.730559 41 H 7.581718 5.306685 5.862228 14.000031 4.714273 42 H 6.411211 3.228129 2.153158 12.900895 4.016818 43 H 3.359273 7.332964 8.684368 7.746581 5.836444 44 H 7.099091 2.103221 2.150437 11.910513 4.961049 45 H 4.111162 8.216842 9.829418 5.633541 7.108619 46 H 2.449312 5.886142 8.045880 5.652444 4.880017 47 H 5.847182 9.637805 11.398998 3.494314 8.904803 48 H 4.844581 7.763330 9.920010 3.495027 7.270852 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586006 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582757 7.054375 5.333771 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689307 8.338097 6.625597 4.732210 27 C 5.223746 5.875189 7.086101 5.359674 4.123699 28 C 7.366291 7.826474 9.445891 7.697771 5.979905 29 C 6.586619 7.140412 8.356269 6.634338 5.509397 30 C 7.548870 8.029277 9.459569 7.706732 6.310196 31 C 8.923278 9.353575 10.760034 9.011963 7.720579 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149896 2.577702 34 H 2.768077 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465569 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836604 8.595475 6.947026 4.864009 46 H 4.570770 5.310834 6.255368 4.579398 3.716536 47 H 8.305816 8.711472 10.422781 8.680756 6.876344 48 H 7.048974 7.594036 8.615162 6.951288 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827446 4.543667 4.997739 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809667 1.470285 9.275877 9.177868 25 C 4.912169 4.342337 7.250500 5.585156 5.076784 26 C 9.127203 9.158431 2.511253 10.494136 10.525081 27 C 8.140888 7.606714 2.482739 9.439720 8.975027 28 C 10.326641 10.156589 3.780623 11.685512 11.535639 29 C 9.462331 8.776033 3.762771 10.744357 10.134167 30 C 10.482933 9.991060 4.273865 11.805217 11.364131 31 C 11.829571 11.210131 5.702427 13.137332 12.573361 32 H 2.737797 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631640 5.471888 5.749163 34 H 2.893254 4.122133 4.798111 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348455 3.009596 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102326 4.405331 5.371421 43 H 7.581393 8.341029 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953090 6.368146 5.533626 45 H 9.240660 9.541357 2.745902 10.611878 10.883775 46 H 7.390965 6.660372 2.670815 8.642593 8.014181 47 H 11.251057 11.180453 4.655795 12.619626 12.559119 48 H 9.810295 8.867525 4.630082 11.036469 10.190892 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822900 2.538640 9.811930 0.000000 25 C 2.090977 7.663048 5.632905 7.946330 0.000000 26 C 8.830659 3.025703 11.106259 1.403773 9.025300 27 C 8.031034 3.778098 9.783527 1.403212 7.805788 28 C 9.876377 4.409681 12.213745 2.425948 9.857859 29 C 9.165505 4.960027 11.018926 2.426825 8.749769 30 C 10.033468 5.219239 12.179908 2.803774 9.736752 31 C 11.262167 6.624176 13.451612 4.232355 10.816356 32 H 4.950277 4.211313 4.844222 5.688429 6.038187 33 H 3.198283 3.824963 6.132056 4.663222 3.871271 34 H 2.646830 4.614802 5.108140 6.064798 4.137726 35 H 6.410499 4.871158 5.727892 4.901405 6.527613 36 H 6.153628 5.781467 4.316406 6.398550 6.582248 37 H 7.009701 4.633984 5.933047 5.355808 7.593166 38 H 3.677171 5.671241 5.124640 5.634715 3.139005 39 H 4.687874 7.285997 3.372942 7.434718 4.277024 40 H 5.057940 8.515102 2.162728 9.989806 6.336211 41 H 5.779429 9.439993 2.145514 9.850577 5.539740 42 H 1.081145 6.945175 5.175637 8.212548 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471605 44 H 3.136721 8.480736 6.223411 8.507906 1.081489 45 H 8.950231 2.727996 11.343164 2.165823 9.370973 46 H 7.463951 4.044411 8.887640 2.147325 7.138077 47 H 10.707032 5.068364 13.198936 3.408810 10.747356 48 H 9.519367 5.902180 11.178817 3.409979 8.883614 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018194 6.821884 6.252897 7.061916 34 H 7.066435 6.556418 8.293561 7.862258 8.651128 35 H 6.254611 4.670166 7.192377 5.859912 7.028222 36 H 7.706282 6.351261 8.763591 7.593680 8.719461 37 H 6.540792 5.517340 7.632624 6.772141 7.738340 38 H 6.935361 5.327378 7.797739 6.402639 7.570074 39 H 8.812979 7.053298 9.703393 8.130278 9.404391 40 H 11.149516 10.261385 12.389636 11.593469 12.598806 41 H 11.224036 9.516253 12.161633 10.597826 11.881625 42 H 9.152976 8.578487 10.278512 9.768680 10.564546 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584340 8.219500 10.304763 9.042940 10.060101 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381606 3.252018 0.000000 34 H 10.014221 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266029 4.749276 0.000000 36 H 9.998192 2.496876 4.716631 4.527126 1.776036 37 H 9.046037 2.473907 4.854752 4.877653 1.774137 38 H 8.739831 4.034339 2.600869 3.460905 3.492480 39 H 10.554813 4.319096 4.530185 4.581186 3.546101 40 H 13.957607 4.494126 6.149624 4.650798 6.438541 41 H 13.028008 5.806056 6.602123 6.116136 5.556535 42 H 11.839081 4.914939 3.580438 2.546762 6.846245 43 H 6.635088 5.143173 4.667341 5.397669 5.926729 44 H 11.043117 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844872 5.869393 7.053100 6.735427 46 H 4.596605 5.573741 4.579803 6.083488 3.784495 47 H 2.676157 8.956404 7.686203 9.113854 8.220977 48 H 2.676175 8.048883 6.773154 8.408105 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711905 2.412316 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420216 7.187043 4.508468 5.357816 4.701337 43 H 6.815377 5.592308 6.667703 8.347311 9.354730 44 H 7.266266 8.338894 3.663046 4.661386 7.154448 45 H 8.031078 6.780878 7.434463 9.307933 11.178516 46 H 5.501907 4.871664 4.463055 6.051645 9.516040 47 H 9.757535 8.561707 8.811098 10.753995 13.285804 48 H 7.827153 7.163688 6.518238 8.116566 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807397 4.167790 9.291562 0.000000 45 H 11.655245 9.150357 2.249901 10.011783 0.000000 46 H 8.507504 8.072032 4.798736 7.528529 4.298429 47 H 13.207488 11.062083 4.700788 11.199846 2.451540 48 H 10.549761 10.209269 6.348170 9.061864 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367662469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3077 374. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000442 -0.000003159 -0.000002073 2 9 0.000000313 -0.000002333 -0.000000779 3 9 -0.000000153 0.000001407 -0.000000205 4 8 -0.000000187 0.000001469 0.000000604 5 7 -0.000000078 -0.000001077 0.000003071 6 7 0.000000071 -0.000000278 -0.000001362 7 7 -0.000000052 0.000000325 0.000003664 8 7 -0.000000005 -0.000001248 0.000005266 9 7 -0.000000368 0.000002423 -0.000000003 10 6 -0.000000016 0.000000099 0.000000071 11 6 0.000000129 -0.000000433 -0.000001652 12 6 0.000000129 -0.000001359 0.000001295 13 6 -0.000000069 0.000000404 0.000000047 14 6 -0.000000022 0.000001091 -0.000002864 15 6 0.000000242 -0.000000999 -0.000001695 16 6 0.000000104 -0.000000785 -0.000000417 17 6 -0.000000251 0.000001991 0.000000336 18 6 0.000000132 -0.000001179 -0.000001541 19 6 0.000000120 -0.000000491 -0.000000467 20 6 -0.000000284 0.000002350 0.000000267 21 6 0.000000039 -0.000001768 0.000003815 22 6 0.000000425 -0.000002812 -0.000001819 23 6 -0.000000167 0.000001074 -0.000000124 24 6 0.000000105 -0.000000427 -0.000001188 25 6 -0.000000377 0.000000354 0.000005251 26 6 0.000000234 -0.000001339 -0.000001261 27 6 -0.000000144 0.000001217 -0.000000736 28 6 0.000000112 -0.000000626 -0.000000899 29 6 -0.000000316 0.000001969 -0.000000510 30 6 -0.000000232 0.000001017 -0.000000529 31 6 0.000000071 0.000001919 -0.000000408 32 1 0.000000244 -0.000001350 -0.000002136 33 1 0.000000132 -0.000001497 0.000001434 34 1 0.000000270 -0.000002504 0.000000882 35 1 -0.000000156 0.000002074 -0.000002447 36 1 -0.000000072 0.000001578 -0.000002910 37 1 0.000000069 0.000000727 -0.000004109 38 1 -0.000000269 0.000001554 0.000001809 39 1 -0.000000380 0.000002954 0.000000660 40 1 0.000000207 -0.000001470 -0.000000818 41 1 -0.000000461 0.000003569 0.000000539 42 1 0.000000254 -0.000003046 0.000003419 43 1 0.000000552 -0.000003813 -0.000002023 44 1 -0.000000358 0.000001175 0.000006082 45 1 0.000000368 -0.000002623 -0.000001638 46 1 -0.000000200 0.000001917 -0.000000652 47 1 0.000000225 -0.000001301 -0.000001106 48 1 -0.000000373 0.000003258 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000035 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= 2.77D-11 DEPred=-9.04D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.36425728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39997 0.60003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 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0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14074 D102 0.00258 -0.00000 -0.00000 0.00000 -0.00000 0.00258 D103 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D105 3.14101 0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.977774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715042 2.562908 2 9 0 -3.569146 -1.141888 1.732316 3 9 0 -7.010468 -1.112029 -1.437624 4 8 0 -0.873476 0.289526 -1.258821 5 7 0 -2.130159 2.040756 0.730036 6 7 0 1.550131 -1.017927 0.230149 7 7 0 -1.822767 2.742865 -0.383038 8 7 0 -3.484067 3.761743 0.750023 9 7 0 8.660236 0.931257 -1.670429 10 6 0 -1.561191 -0.210096 -0.138943 11 6 0 -0.886811 -1.562553 0.256366 12 6 0 -1.437742 0.801626 1.025182 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805408 -2.514196 -0.940378 15 6 0 0.478307 -1.383657 0.866439 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519359 -0.243086 -1.770074 18 6 0 2.652041 -0.968856 1.055483 19 6 0 -5.304214 -1.134355 0.171261 20 6 0 -4.851053 -0.457122 -2.113408 21 6 0 -3.121539 2.659968 1.389434 22 6 0 2.404128 -1.316499 2.361230 23 6 0 -5.722502 -0.899730 -1.130317 24 6 0 3.948665 -0.565586 0.491679 25 6 0 -2.664991 3.762547 -0.327561 26 6 0 5.114085 -0.524613 1.273148 27 6 0 4.033022 -0.209934 -0.863090 28 6 0 6.325904 -0.140927 0.723249 29 6 0 5.239897 0.175390 -1.424869 30 6 0 6.396333 0.212355 -0.632989 31 6 0 7.644077 0.608564 -1.204826 32 1 0 -1.527241 -2.012059 1.021194 33 1 0 -0.379688 1.026515 1.181830 34 1 0 -1.858869 0.401623 1.947331 35 1 0 -0.152153 -2.101175 -1.710366 36 1 0 -1.796915 -2.678402 -1.369967 37 1 0 -0.404155 -3.480208 -0.623018 38 1 0 -1.071868 1.244837 -1.315717 39 1 0 -2.815573 0.094674 -2.522317 40 1 0 -5.989142 -1.481714 0.935497 41 1 0 -5.210965 -0.286994 -3.121828 42 1 0 -3.534977 2.283549 2.314773 43 1 0 3.087243 -1.361433 3.197304 44 1 0 -2.679227 4.528690 -1.090739 45 1 0 5.081684 -0.795736 2.323096 46 1 0 3.134182 -0.240070 -1.468337 47 1 0 7.219923 -0.113479 1.336938 48 1 0 5.293138 0.448521 -2.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076305 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130549 4.811441 7 N 5.931097 4.755614 6.548633 2.772548 1.351436 8 N 7.156884 5.001773 6.401168 4.786118 2.189809 9 N 9.352730 12.862130 15.805069 9.564147 11.109719 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672956 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023837 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959655 3.843439 6.110972 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140698 5.872964 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641256 11.141068 5.200818 6.618303 25 C 7.073230 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717245 12.437771 6.551685 7.704230 27 C 4.977126 8.086880 11.095158 4.947705 6.751922 28 C 6.077595 9.996607 13.545155 7.479636 8.732971 29 C 6.294649 9.449988 12.317835 6.116692 7.901957 30 C 6.767109 10.331477 13.496064 7.297105 8.826208 31 C 8.191692 11.722937 14.757044 8.523697 10.066308 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347285 3.356036 2.059651 35 H 4.384792 4.944505 6.934644 2.537647 5.198429 36 H 4.784300 3.889195 5.444193 3.110255 5.176052 37 H 3.821160 4.586120 7.065070 3.851675 5.940613 38 H 5.208547 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867147 3.474773 6.139176 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186276 6.699521 44 H 8.006410 6.396644 7.120231 4.610803 3.131536 45 H 4.433272 8.677885 12.667407 7.033623 7.911649 46 H 4.909590 7.482784 10.182101 4.047924 6.143964 47 H 6.775666 10.845181 14.532698 8.509023 9.614212 48 H 7.118504 9.937699 12.445359 6.287106 8.240316 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716000 12.702532 0.000000 10 C 3.235606 2.974555 4.501467 10.398351 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587511 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424879 4.416609 11.840962 1.535096 14 C 3.026140 5.383525 7.029941 10.099631 2.553896 15 C 1.299012 4.887158 6.495313 8.873471 2.558826 16 C 5.525087 4.317710 4.702750 12.939252 2.577695 17 C 5.504635 3.703808 4.731890 12.236485 2.548745 18 C 1.377602 5.989167 7.753946 6.865817 4.444512 19 C 6.855587 5.240281 5.255442 14.236026 3.867907 20 C 6.839731 4.733351 5.278893 13.589656 3.844831 21 C 6.057669 2.198939 1.324455 12.294773 3.606645 22 C 2.315159 6.471173 7.940741 7.774675 4.816508 23 C 7.399732 5.388400 5.502326 14.508873 4.333005 24 C 2.454786 6.709725 8.604534 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750757 4.127449 26 C 3.746061 7.844698 9.621576 4.833155 6.830244 27 C 2.830684 6.575693 8.653494 4.833759 5.640887 28 C 4.880602 8.714411 10.557796 3.511179 7.934382 29 C 4.216332 7.586736 9.679856 3.511461 6.932315 30 C 5.073881 8.603462 10.589295 2.591980 7.984030 31 C 6.468447 9.739185 11.730283 1.163398 9.302864 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968104 2.734437 4.159939 9.479699 2.160925 34 H 4.072483 3.303534 3.919849 11.136439 2.194391 35 H 2.799429 5.293154 7.178368 9.319627 2.833891 36 H 4.064514 5.510429 6.986866 11.066704 2.768307 37 H 3.257293 6.387228 7.988550 10.135151 3.502384 38 H 3.792715 1.917766 4.052258 9.743614 1.934183 39 H 5.279520 3.546137 4.960089 11.537755 2.710504 40 H 7.586387 6.078181 5.814090 15.073738 4.730559 41 H 7.581718 5.306684 5.862225 14.000033 4.714273 42 H 6.411219 3.228129 2.153158 12.900921 4.016817 43 H 3.359273 7.332960 8.684366 7.746580 5.836442 44 H 7.099097 2.103221 2.150437 11.910542 4.961049 45 H 4.111162 8.216830 9.829407 5.633541 7.108614 46 H 2.449312 5.886180 8.045920 5.652444 4.880032 47 H 5.847182 9.637804 11.399000 3.494314 8.904803 48 H 4.844581 7.763370 9.920054 3.495027 7.270865 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582766 7.054377 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689308 8.338097 6.625598 4.732210 27 C 5.223746 5.875209 7.086108 5.359665 4.123700 28 C 7.366292 7.826478 9.445892 7.697771 5.979906 29 C 6.586619 7.140433 8.356276 6.634329 5.509398 30 C 7.548870 8.029290 9.459573 7.706728 6.310196 31 C 8.923278 9.353590 10.760039 9.011957 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836597 8.595471 6.947030 4.864009 46 H 4.570771 5.310862 6.255378 4.579385 3.716536 47 H 8.305816 8.711473 10.422781 8.680757 6.876344 48 H 7.048974 7.594063 8.615172 6.951276 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827452 4.543665 4.997736 22 C 6.662614 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809668 1.470285 9.275879 9.177869 25 C 4.912169 4.342336 7.250504 5.585155 5.076782 26 C 9.127203 9.158429 2.511253 10.494136 10.525079 27 C 8.140895 7.606720 2.482740 9.439725 8.975031 28 C 10.326642 10.156589 3.780623 11.685513 11.535638 29 C 9.462338 8.776039 3.762771 10.744363 10.134171 30 C 10.482937 9.991063 4.273865 11.805221 11.364133 31 C 11.829576 11.210135 5.702428 13.137337 12.573364 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169418 5.116660 35 H 4.551248 3.846315 4.098240 5.569469 4.994498 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102333 4.405328 5.371418 43 H 7.581394 8.341028 2.220567 8.923287 9.593643 44 H 5.798492 4.892562 7.953094 6.368145 5.533625 45 H 9.240658 9.541353 2.745902 10.611876 10.883772 46 H 7.390973 6.660380 2.670816 8.642600 8.014187 47 H 11.251058 11.180451 4.655795 12.619627 12.559117 48 H 9.810304 8.867534 4.630082 11.036476 10.190899 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077952 8.854757 0.000000 24 C 7.822912 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632904 7.946341 0.000000 26 C 8.830662 3.025703 11.106259 1.403773 9.025300 27 C 8.031061 3.778098 9.783531 1.403212 7.805817 28 C 9.876385 4.409680 12.213745 2.425948 9.857865 29 C 9.165535 4.960027 11.018931 2.426825 8.749802 30 C 10.033488 5.219238 12.179911 2.803774 9.736773 31 C 11.262190 6.624175 13.451615 4.232355 10.816381 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663232 3.871271 34 H 2.646829 4.614802 5.108140 6.064806 4.137726 35 H 6.410499 4.871159 5.727889 4.901403 6.527614 36 H 6.153626 5.781468 4.316404 6.398547 6.582248 37 H 7.009700 4.633986 5.933046 5.355802 7.593166 38 H 3.677171 5.671237 5.124640 5.634720 3.139005 39 H 4.687871 7.285995 3.372942 7.434718 4.277022 40 H 5.057938 8.515104 2.162728 9.989809 6.336211 41 H 5.779426 9.439992 2.145514 9.850577 5.539737 42 H 1.081145 6.945176 5.175634 8.212560 3.150593 43 H 7.615053 1.080595 9.826143 2.948870 8.471602 44 H 3.136721 8.480733 6.223410 8.507917 1.081489 45 H 8.950222 2.727995 11.343161 2.165823 9.370960 46 H 7.463988 4.044411 8.887646 2.147325 7.138117 47 H 10.707035 5.068364 13.198935 3.408810 10.747356 48 H 9.519406 5.902180 11.178823 3.409979 8.883659 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520792 8.394485 33 H 5.709280 5.018218 6.821890 6.252921 7.061932 34 H 7.066437 6.556436 8.293567 7.862277 8.651141 35 H 6.254612 4.670157 7.192376 5.859903 7.028217 36 H 7.706283 6.351254 8.763590 7.593672 8.719457 37 H 6.540792 5.517325 7.632622 6.772126 7.738331 38 H 6.935359 5.327395 7.797740 6.402656 7.570084 39 H 8.812977 7.053303 9.703392 8.130283 9.404394 40 H 11.149516 10.261390 12.389637 11.593474 12.598810 41 H 11.224034 9.516256 12.161632 10.597829 11.881626 42 H 9.152980 8.578513 10.278521 9.768709 10.564566 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584339 8.219530 10.304769 9.042975 10.060123 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381624 3.252018 0.000000 34 H 10.014236 2.606447 1.778893 0.000000 35 H 8.269188 3.059450 4.266031 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046027 2.473907 4.854753 4.877653 1.774137 38 H 8.739843 4.034339 2.600869 3.460905 3.492481 39 H 10.554817 4.319097 4.530184 4.581185 3.546100 40 H 13.957612 4.494126 6.149624 4.650798 6.438538 41 H 13.028010 5.806058 6.602122 6.116136 5.556533 42 H 11.839105 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667338 5.397668 5.926731 44 H 11.043144 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869384 7.053095 6.735432 46 H 4.596605 5.573740 4.579836 6.083512 3.784480 47 H 2.676157 8.956404 7.686204 9.113856 8.220979 48 H 2.676175 8.048882 6.773185 8.408129 6.060893 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357813 4.701334 43 H 6.815378 5.592310 6.667699 8.347309 9.354732 44 H 7.266266 8.338895 3.663046 4.661384 7.154448 45 H 8.031081 6.780885 7.434454 9.307928 11.178514 46 H 5.501896 4.871641 4.463082 6.051654 9.516046 47 H 9.757537 8.561708 8.811095 10.753992 13.285805 48 H 7.827142 7.163667 6.518263 8.116575 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485519 7.610424 0.000000 44 H 5.807395 4.167790 9.291558 0.000000 45 H 11.655241 9.150350 2.249899 10.011769 0.000000 46 H 8.507509 8.072066 4.798736 7.528571 4.298429 47 H 13.207485 11.062087 4.700787 11.199844 2.451540 48 H 10.549766 10.209306 6.348170 9.061912 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365181267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 3.93D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000003168 -0.000002104 2 9 0.000000312 -0.000002328 -0.000000761 3 9 -0.000000159 0.000001409 -0.000000201 4 8 -0.000000205 0.000001477 0.000000595 5 7 0.000000037 -0.000001024 0.000002889 6 7 0.000000116 -0.000000224 -0.000001386 7 7 -0.000000209 0.000000364 0.000003798 8 7 -0.000000083 -0.000001052 0.000005278 9 7 -0.000000287 0.000002454 -0.000000039 10 6 -0.000000011 0.000000097 0.000000099 11 6 0.000000112 -0.000000389 -0.000001683 12 6 0.000000099 -0.000001340 0.000001331 13 6 -0.000000048 0.000000408 0.000000005 14 6 -0.000000016 0.000001093 -0.000002867 15 6 0.000000169 -0.000001060 -0.000001643 16 6 0.000000109 -0.000000791 -0.000000394 17 6 -0.000000266 0.000001983 0.000000330 18 6 0.000000201 -0.000001217 -0.000001459 19 6 0.000000082 -0.000000491 -0.000000480 20 6 -0.000000288 0.000002344 0.000000283 21 6 0.000000079 -0.000001915 0.000003877 22 6 0.000000415 -0.000002794 -0.000001874 23 6 -0.000000136 0.000001093 -0.000000147 24 6 0.000000098 -0.000000441 -0.000001163 25 6 -0.000000212 0.000000188 0.000005130 26 6 0.000000214 -0.000001345 -0.000001296 27 6 -0.000000126 0.000001227 -0.000000738 28 6 0.000000118 -0.000000608 -0.000000997 29 6 -0.000000215 0.000001989 -0.000000467 30 6 -0.000000110 0.000001065 -0.000000576 31 6 -0.000000232 0.000001822 -0.000000270 32 1 0.000000245 -0.000001355 -0.000002131 33 1 0.000000122 -0.000001501 0.000001437 34 1 0.000000275 -0.000002513 0.000000885 35 1 -0.000000157 0.000002073 -0.000002447 36 1 -0.000000076 0.000001578 -0.000002909 37 1 0.000000072 0.000000722 -0.000004105 38 1 -0.000000256 0.000001542 0.000001807 39 1 -0.000000381 0.000002940 0.000000657 40 1 0.000000207 -0.000001464 -0.000000811 41 1 -0.000000455 0.000003565 0.000000543 42 1 0.000000229 -0.000003049 0.000003471 43 1 0.000000533 -0.000003812 -0.000002032 44 1 -0.000000386 0.000001196 0.000006086 45 1 0.000000387 -0.000002643 -0.000001636 46 1 -0.000000209 0.000001938 -0.000000652 47 1 0.000000205 -0.000001326 -0.000001110 48 1 -0.000000393 0.000003281 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000009 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= -9.55D-12 DEPred=-7.98D-12 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.76095686D-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: 0.82529 0.17471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.089918D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715049 2.562906 2 9 0 -3.569145 -1.141885 1.732318 3 9 0 -7.010470 -1.112026 -1.437619 4 8 0 -0.873476 0.289521 -1.258824 5 7 0 -2.130154 2.040755 0.730033 6 7 0 1.550130 -1.017928 0.230149 7 7 0 -1.822764 2.742862 -0.383043 8 7 0 -3.484058 3.761745 0.750020 9 7 0 8.660233 0.931268 -1.670424 10 6 0 -1.561191 -0.210098 -0.138945 11 6 0 -0.886812 -1.562556 0.256365 12 6 0 -1.437739 0.801625 1.025179 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805410 -2.514200 -0.940378 15 6 0 0.478306 -1.383660 0.866438 16 6 0 -3.968969 -0.907074 0.462169 17 6 0 -3.519361 -0.243088 -1.770074 18 6 0 2.652040 -0.968859 1.055483 19 6 0 -5.304214 -1.134352 0.171264 20 6 0 -4.851055 -0.457123 -2.113406 21 6 0 -3.121532 2.659970 1.389431 22 6 0 2.404127 -1.316505 2.361229 23 6 0 -5.722504 -0.899728 -1.130314 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664985 3.762546 -0.327565 26 6 0 5.114084 -0.524615 1.273148 27 6 0 4.033020 -0.209929 -0.863088 28 6 0 6.325902 -0.140927 0.723250 29 6 0 5.239894 0.175398 -1.424867 30 6 0 6.396330 0.212361 -0.632987 31 6 0 7.644074 0.608573 -1.204823 32 1 0 -1.527243 -2.012061 1.021194 33 1 0 -0.379685 1.026513 1.181826 34 1 0 -1.858866 0.401623 1.947329 35 1 0 -0.152154 -2.101180 -1.710366 36 1 0 -1.796917 -2.678404 -1.369968 37 1 0 -0.404158 -3.480212 -0.623017 38 1 0 -1.071868 1.244833 -1.315721 39 1 0 -2.815575 0.094670 -2.522318 40 1 0 -5.989143 -1.481709 0.935502 41 1 0 -5.210968 -0.286996 -3.121826 42 1 0 -3.534969 2.283554 2.314773 43 1 0 3.087242 -1.361440 3.197304 44 1 0 -2.679221 4.528689 -1.090744 45 1 0 5.081683 -0.795742 2.323096 46 1 0 3.134179 -0.240064 -1.468334 47 1 0 7.219921 -0.113480 1.336938 48 1 0 5.293134 0.448533 -2.473438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076308 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130549 4.811437 7 N 5.931101 4.755613 6.548633 2.772548 1.351436 8 N 7.156886 5.001774 6.401171 4.786119 2.189809 9 N 9.352730 12.862127 15.805068 9.564145 11.109708 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672959 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959658 3.843440 6.110975 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140700 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641253 11.141068 5.200818 6.618297 25 C 7.073233 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717243 12.437770 6.551686 7.704226 27 C 4.977126 8.086877 11.095158 4.947702 6.751913 28 C 6.077595 9.996604 13.545155 7.479636 8.732965 29 C 6.294649 9.449985 12.317834 6.116689 7.901947 30 C 6.767109 10.331474 13.496064 7.297103 8.826199 31 C 8.191692 11.722934 14.757043 8.523695 10.066298 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271532 3.895850 7.443262 2.596875 2.072908 34 H 3.416545 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944507 6.934646 2.537646 5.198429 36 H 4.784299 3.889198 5.444195 3.110254 5.176052 37 H 3.821158 4.586122 7.065071 3.851674 5.940613 38 H 5.208550 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867149 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006413 6.396644 7.120232 4.610803 3.131536 45 H 4.433272 8.677884 12.667406 7.033624 7.911648 46 H 4.909590 7.482781 10.182101 4.047920 6.143953 47 H 6.775667 10.845178 14.532698 8.509023 9.614207 48 H 7.118504 9.937696 12.445358 6.287102 8.240304 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613482 10.715990 12.702517 0.000000 10 C 3.235605 2.974555 4.501468 10.398348 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587508 2.428937 3.609079 10.452374 1.547258 13 C 4.676024 3.424879 4.416611 11.840960 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939250 2.577695 17 C 5.504635 3.703808 4.731892 12.236484 2.548745 18 C 1.377602 5.989165 7.753942 6.865817 4.444512 19 C 6.855586 5.240281 5.255444 14.236024 3.867907 20 C 6.839731 4.733351 5.278896 13.589656 3.844831 21 C 6.057665 2.198939 1.324455 12.294759 3.606645 22 C 2.315159 6.471174 7.940740 7.774675 4.816508 23 C 7.399732 5.388399 5.502329 14.508872 4.333005 24 C 2.454786 6.709720 8.604527 5.395753 5.557207 25 C 6.397748 1.323696 1.353540 11.750743 4.127450 26 C 3.746061 7.844695 9.621570 4.833155 6.830243 27 C 2.830684 6.575684 8.653483 4.833759 5.640884 28 C 4.880602 8.714406 10.557788 3.511179 7.934380 29 C 4.216332 7.586725 9.679843 3.511461 6.932312 30 C 5.073881 8.603454 10.589283 2.591980 7.984027 31 C 6.468447 9.739175 11.730270 1.163398 9.302861 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734437 4.159938 9.479689 2.160925 34 H 4.072480 3.303534 3.919849 11.136432 2.194391 35 H 2.799430 5.293153 7.178369 9.319630 2.833892 36 H 4.064515 5.510428 6.986868 11.066706 2.768307 37 H 3.257296 6.387227 7.988551 10.135157 3.502384 38 H 3.792713 1.917765 4.052258 9.743609 1.934183 39 H 5.279520 3.546138 4.960091 11.537754 2.710504 40 H 7.586386 6.078180 5.814092 15.073736 4.730559 41 H 7.581718 5.306685 5.862228 14.000033 4.714273 42 H 6.411215 3.228129 2.153158 12.900907 4.016818 43 H 3.359273 7.332962 8.684366 7.746581 5.836443 44 H 7.099094 2.103221 2.150437 11.910528 4.961049 45 H 4.111163 8.216830 9.829404 5.633541 7.108614 46 H 2.449312 5.886169 8.045908 5.652444 4.880028 47 H 5.847182 9.637799 11.398992 3.494314 8.904801 48 H 4.844581 7.763356 9.920038 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582761 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689304 8.338096 6.625599 4.732210 27 C 5.223746 5.875202 7.086106 5.359668 4.123699 28 C 7.366292 7.826474 9.445891 7.697772 5.979906 29 C 6.586619 7.140425 8.356274 6.634332 5.509397 30 C 7.548870 8.029283 9.459572 7.706730 6.310196 31 C 8.923278 9.353583 10.760037 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190729 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836595 8.595471 6.947030 4.864009 46 H 4.570771 5.310853 6.255376 4.579388 3.716536 47 H 8.305816 8.711469 10.422780 8.680758 6.876344 48 H 7.048974 7.594054 8.615170 6.951280 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827448 4.543667 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809668 1.470285 9.275878 9.177869 25 C 4.912169 4.342337 7.250501 5.585156 5.076784 26 C 9.127202 9.158429 2.511253 10.494135 10.525080 27 C 8.140893 7.606719 2.482740 9.439723 8.975031 28 C 10.326641 10.156589 3.780623 11.685512 11.535639 29 C 9.462336 8.776038 3.762771 10.744361 10.134170 30 C 10.482935 9.991062 4.273865 11.805219 11.364133 31 C 11.829574 11.210134 5.702428 13.137335 12.573364 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348454 3.009596 5.347763 4.130452 3.848967 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953091 6.368146 5.533626 45 H 9.240657 9.541353 2.745902 10.611876 10.883772 46 H 7.390971 6.660379 2.670816 8.642599 8.014187 47 H 11.251056 11.180452 4.655795 12.619625 12.559117 48 H 9.810301 8.867532 4.630082 11.036474 10.190898 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822905 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946335 0.000000 26 C 8.830656 3.025703 11.106259 1.403773 9.025296 27 C 8.031051 3.778098 9.783530 1.403212 7.805806 28 C 9.876377 4.409680 12.213745 2.425948 9.857858 29 C 9.165523 4.960027 11.018930 2.426825 8.749790 30 C 10.033478 5.219239 12.179910 2.803774 9.736762 31 C 11.262178 6.624176 13.451614 4.232355 10.816369 32 H 4.950276 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824962 6.132056 4.663226 3.871271 34 H 2.646830 4.614801 5.108140 6.064801 4.137726 35 H 6.410499 4.871158 5.727892 4.901404 6.527614 36 H 6.153628 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633985 5.933047 5.355805 7.593166 38 H 3.677171 5.671239 5.124640 5.634718 3.139005 39 H 4.687874 7.285996 3.372942 7.434719 4.277024 40 H 5.057940 8.515102 2.162728 9.989808 6.336211 41 H 5.779429 9.439993 2.145514 9.850578 5.539739 42 H 1.081145 6.945174 5.175637 8.212553 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471603 44 H 3.136721 8.480733 6.223411 8.507911 1.081489 45 H 8.950219 2.727995 11.343161 2.165823 9.370959 46 H 7.463976 4.044411 8.887646 2.147325 7.138105 47 H 10.707027 5.068364 13.198935 3.408810 10.747350 48 H 9.519392 5.902180 11.178822 3.409979 8.883643 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709276 5.018209 6.821884 6.252912 7.061924 34 H 7.066433 6.556429 8.293562 7.862269 8.651134 35 H 6.254613 4.670159 7.192377 5.859906 7.028219 36 H 7.706283 6.351256 8.763592 7.593675 8.719459 37 H 6.540795 5.517330 7.632626 6.772132 7.738336 38 H 6.935358 5.327390 7.797738 6.402651 7.570080 39 H 8.812978 7.053302 9.703392 8.130282 9.404394 40 H 11.149515 10.261388 12.389636 11.593472 12.598808 41 H 11.224035 9.516257 12.161633 10.597829 11.881627 42 H 9.152973 8.578502 10.278513 9.768697 10.564555 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584335 8.219519 10.304762 9.042962 10.060112 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381615 3.252018 0.000000 34 H 10.014228 2.606448 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749277 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046033 2.473907 4.854752 4.877653 1.774137 38 H 8.739838 4.034339 2.600869 3.460905 3.492481 39 H 10.554816 4.319096 4.530185 4.581185 3.546101 40 H 13.957610 4.494126 6.149624 4.650798 6.438540 41 H 13.028010 5.806057 6.602123 6.116136 5.556535 42 H 11.839092 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667339 5.397668 5.926730 44 H 11.043131 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869382 7.053092 6.735432 46 H 4.596605 5.573740 4.579826 6.083504 3.784484 47 H 2.676157 8.956404 7.686199 9.113852 8.220980 48 H 2.676175 8.048882 6.773174 8.408121 6.060897 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412316 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701337 43 H 6.815377 5.592309 6.667701 8.347310 9.354730 44 H 7.266266 8.338894 3.663046 4.661386 7.154449 45 H 8.031082 6.780886 7.434455 9.307930 11.178513 46 H 5.501898 4.871648 4.463075 6.051653 9.516045 47 H 9.757538 8.561711 8.811094 10.753993 13.285803 48 H 7.827145 7.163674 6.518255 8.116574 11.943051 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610422 0.000000 44 H 5.807396 4.167790 9.291559 0.000000 45 H 11.655242 9.150346 2.249900 10.011768 0.000000 46 H 8.507509 8.072055 4.798736 7.528559 4.298429 47 H 13.207486 11.062079 4.700787 11.199839 2.451540 48 H 10.549766 10.209293 6.348170 9.061896 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366096259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2851 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000003134 -0.000002093 2 9 0.000000319 -0.000002337 -0.000000742 3 9 -0.000000144 0.000001405 -0.000000197 4 8 -0.000000219 0.000001509 0.000000607 5 7 0.000000156 -0.000000932 0.000002662 6 7 0.000000191 -0.000000214 -0.000001391 7 7 -0.000000342 0.000000389 0.000003941 8 7 -0.000000223 -0.000000930 0.000005245 9 7 -0.000000278 0.000002447 -0.000000043 10 6 0.000000001 0.000000117 0.000000093 11 6 0.000000110 -0.000000396 -0.000001706 12 6 0.000000071 -0.000001299 0.000001344 13 6 -0.000000018 0.000000416 -0.000000019 14 6 -0.000000022 0.000001082 -0.000002862 15 6 0.000000118 -0.000001093 -0.000001615 16 6 0.000000114 -0.000000796 -0.000000369 17 6 -0.000000300 0.000001989 0.000000302 18 6 0.000000253 -0.000001195 -0.000001416 19 6 0.000000040 -0.000000500 -0.000000509 20 6 -0.000000288 0.000002338 0.000000313 21 6 0.000000113 -0.000002056 0.000003970 22 6 0.000000425 -0.000002794 -0.000001940 23 6 -0.000000114 0.000001103 -0.000000176 24 6 0.000000105 -0.000000442 -0.000001149 25 6 0.000000002 0.000000049 0.000005056 26 6 0.000000123 -0.000001346 -0.000001337 27 6 -0.000000151 0.000001199 -0.000000648 28 6 0.000000088 -0.000000640 -0.000000897 29 6 -0.000000303 0.000001977 -0.000000522 30 6 -0.000000103 0.000001057 -0.000000568 31 6 -0.000000142 0.000001856 -0.000000316 32 1 0.000000238 -0.000001359 -0.000002120 33 1 0.000000119 -0.000001514 0.000001436 34 1 0.000000269 -0.000002530 0.000000902 35 1 -0.000000151 0.000002081 -0.000002451 36 1 -0.000000082 0.000001577 -0.000002912 37 1 0.000000075 0.000000722 -0.000004104 38 1 -0.000000252 0.000001525 0.000001812 39 1 -0.000000386 0.000002945 0.000000667 40 1 0.000000212 -0.000001470 -0.000000805 41 1 -0.000000449 0.000003566 0.000000556 42 1 0.000000191 -0.000003053 0.000003513 43 1 0.000000521 -0.000003809 -0.000002049 44 1 -0.000000410 0.000001217 0.000006100 45 1 0.000000390 -0.000002628 -0.000001647 46 1 -0.000000194 0.000001938 -0.000000664 47 1 0.000000226 -0.000001313 -0.000001109 48 1 -0.000000377 0.000003276 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001649 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 0.000000031 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 Trust test= 0.00D+00 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-9.08895514D-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= 5.36437095D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 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0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000056 0.000004 NO Predicted change in Energy=-7.679511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715011 2.562905 2 9 0 -3.569149 -1.141919 1.732301 3 9 0 -7.010461 -1.112040 -1.437650 4 8 0 -0.873478 0.289555 -1.258807 5 7 0 -2.130182 2.040753 0.730067 6 7 0 1.550137 -1.017921 0.230141 7 7 0 -1.822786 2.742879 -0.382995 8 7 0 -3.484099 3.761733 0.750069 9 7 0 8.660262 0.931184 -1.670448 10 6 0 -1.561195 -0.210084 -0.138937 11 6 0 -0.886806 -1.562542 0.256359 12 6 0 -1.437759 0.801624 1.025201 13 6 0 -3.038174 -0.457742 -0.476161 14 6 0 -0.805399 -2.514173 -0.940395 15 6 0 0.478310 -1.383643 0.866432 16 6 0 -3.968969 -0.907092 0.462155 17 6 0 -3.519357 -0.243065 -1.770076 18 6 0 2.652044 -0.968841 1.055477 19 6 0 -5.304211 -1.134376 0.171240 20 6 0 -4.851048 -0.457106 -2.113417 21 6 0 -3.121570 2.659950 1.389466 22 6 0 2.404127 -1.316467 2.361228 23 6 0 -5.722497 -0.899735 -1.130336 24 6 0 3.948672 -0.565583 0.491671 25 6 0 -2.665017 3.762555 -0.327510 26 6 0 5.114076 -0.524533 1.273162 27 6 0 4.033050 -0.210024 -0.863121 28 6 0 6.325899 -0.140866 0.723260 29 6 0 5.239930 0.175280 -1.424903 30 6 0 6.396350 0.212320 -0.633002 31 6 0 7.644099 0.608509 -1.204842 32 1 0 -1.527234 -2.012059 1.021183 33 1 0 -0.379707 1.026519 1.181858 34 1 0 -1.858888 0.401607 1.947343 35 1 0 -0.152145 -2.101141 -1.710379 36 1 0 -1.796904 -2.678378 -1.369986 37 1 0 -0.404142 -3.480185 -0.623044 38 1 0 -1.071874 1.244867 -1.315690 39 1 0 -2.815571 0.094712 -2.522311 40 1 0 -5.989140 -1.481752 0.935469 41 1 0 -5.210959 -0.286965 -3.121836 42 1 0 -3.535012 2.283517 2.314798 43 1 0 3.087241 -1.361397 3.197303 44 1 0 -2.679252 4.528709 -1.090678 45 1 0 5.081656 -0.795576 2.323130 46 1 0 3.134223 -0.240219 -1.468384 47 1 0 7.219904 -0.113357 1.336965 48 1 0 5.293188 0.448337 -2.473494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611293 4.273463 6.297540 0.000000 5 N 5.076281 3.633799 6.201307 2.932851 0.000000 6 N 2.562360 5.336568 8.722054 3.130554 4.811462 7 N 5.931070 4.755619 6.548638 2.772549 1.351436 8 N 7.156859 5.001781 6.401172 4.786119 2.189809 9 N 9.352730 12.862152 15.805079 9.564170 11.109784 10 C 3.861722 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369596 2.392941 3.841109 12 C 3.672934 2.969878 6.386137 2.407762 1.449825 13 C 5.017728 2.372201 4.139037 2.420102 2.919232 14 C 3.916047 4.082242 6.380911 2.822571 5.029198 15 C 1.749974 4.146093 7.839914 3.023833 4.306891 16 C 5.229519 1.352136 3.591926 3.738414 3.484638 17 C 6.259457 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260295 9.979989 4.400997 5.659791 19 C 6.536647 2.333969 2.345274 4.868677 4.524179 20 C 7.405259 4.111178 2.355560 4.136294 4.661310 21 C 5.959633 3.843445 6.110971 4.205477 1.342037 22 C 1.712012 6.008831 10.154198 5.140686 5.872953 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641267 11.141072 5.200824 6.618330 25 C 7.073203 5.395752 6.623969 4.017294 2.090244 26 C 4.702502 8.717245 12.437767 6.551672 7.704214 27 C 4.977128 8.086908 11.095172 4.947744 6.752013 28 C 6.077594 9.996611 13.545153 7.479631 8.732972 29 C 6.294650 9.450017 12.317850 6.116732 7.902052 30 C 6.767109 10.331495 13.496071 7.297122 8.826260 31 C 8.191692 11.722958 14.757053 8.523718 10.066368 32 H 2.767195 2.330719 6.076320 3.305023 4.107746 33 H 3.271499 3.895850 7.443262 2.596877 2.072908 34 H 3.416526 2.313808 6.347283 3.356037 2.059651 35 H 4.384799 4.944499 6.934637 2.537650 5.198431 36 H 4.784310 3.889183 5.444186 3.110258 5.176050 37 H 3.821179 4.586111 7.065065 3.851677 5.940613 38 H 5.208526 4.606884 6.390360 0.977352 2.436918 39 H 6.469766 4.494314 4.497759 2.325109 3.851596 40 H 6.938154 2.570367 2.609880 5.841436 5.228938 41 H 8.360947 5.195107 2.599123 4.755733 5.454045 42 H 5.867128 3.474777 6.139170 4.881628 2.131632 43 H 2.446142 6.819233 11.113440 6.186263 6.699506 44 H 8.006381 6.396651 7.120239 4.610803 3.131535 45 H 4.433269 8.677872 12.667395 7.033591 7.911587 46 H 4.909593 7.482824 10.182123 4.047994 6.144101 47 H 6.775665 10.845178 14.532692 8.509007 9.614189 48 H 7.118506 9.937738 12.445381 6.287165 8.240449 6 7 8 9 10 6 N 0.000000 7 N 5.088828 0.000000 8 N 6.961246 2.254297 0.000000 9 N 7.613483 10.716066 12.702614 0.000000 10 C 3.235615 2.974556 4.501468 10.398375 0.000000 11 C 2.497197 4.452132 5.944542 10.053744 1.562114 12 C 3.587533 2.428936 3.609078 10.452432 1.547258 13 C 4.676030 3.424883 4.416612 11.840981 1.535097 14 C 3.026131 5.383527 7.029942 10.099614 2.553896 15 C 1.299012 4.887156 6.495315 8.873473 2.558826 16 C 5.525093 4.317715 4.702756 12.939271 2.577695 17 C 5.504639 3.703809 4.731889 12.236499 2.548745 18 C 1.377602 5.989171 7.753957 6.865817 4.444516 19 C 6.855591 5.240287 5.255448 14.236041 3.867907 20 C 6.839733 4.733353 5.278892 13.589668 3.844831 21 C 6.057691 2.198940 1.324455 12.294847 3.606644 22 C 2.315159 6.471155 7.940728 7.774675 4.816502 23 C 7.399735 5.388404 5.502329 14.508885 4.333005 24 C 2.454786 6.709746 8.604563 5.395753 5.557219 25 C 6.397769 1.323696 1.353540 11.750834 4.127450 26 C 3.746062 7.844673 9.621554 4.833155 6.830237 27 C 2.830685 6.575787 8.653598 4.833759 5.640923 28 C 4.880603 8.714405 10.557795 3.511180 7.934382 29 C 4.216334 7.586837 9.679970 3.511461 6.932352 30 C 5.073882 8.603512 10.589356 2.591980 7.984049 31 C 6.468448 9.739244 11.730357 1.163398 9.302885 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968131 2.734435 4.159938 9.479756 2.160925 34 H 4.072505 3.303533 3.919849 11.136489 2.194391 35 H 2.799419 5.293158 7.178371 9.319609 2.833893 36 H 4.064506 5.510431 6.986865 11.066686 2.768306 37 H 3.257280 6.387230 7.988551 10.135120 3.502384 38 H 3.792723 1.917767 4.052259 9.743650 1.934183 39 H 5.279522 3.546136 4.960085 11.537769 2.710504 40 H 7.586392 6.078188 5.814099 15.073754 4.730560 41 H 7.581719 5.306686 5.862222 14.000042 4.714273 42 H 6.411243 3.228129 2.153159 12.900996 4.016816 43 H 3.359273 7.332938 8.684349 7.746579 5.836435 44 H 7.099113 2.103220 2.150437 11.910621 4.961050 45 H 4.111163 8.216757 9.829330 5.633541 7.108589 46 H 2.449314 5.886330 8.046075 5.652444 4.880091 47 H 5.847183 9.637769 11.398967 3.494314 8.904793 48 H 4.844582 7.763517 9.920217 3.495027 7.270917 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815499 4.490973 17 C 3.574602 3.638406 1.397082 3.634814 4.922747 18 C 3.676212 4.456675 5.914873 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835172 5.829493 20 C 4.749004 4.804776 2.442769 4.687727 6.175762 21 C 4.909943 2.534026 3.634217 6.128984 5.439058 22 C 3.914240 4.585997 6.197324 4.757759 2.438790 23 C 5.074066 5.089199 2.798016 5.178836 6.532325 24 C 4.942788 5.582790 7.054385 5.333761 3.585119 25 C 5.644430 3.478951 4.239369 6.575037 6.147305 26 C 6.174296 6.689298 8.338091 6.625607 4.732210 27 C 5.223747 5.875282 7.086135 5.359632 4.123701 28 C 7.366293 7.826483 9.445892 7.697774 5.979906 29 C 6.586620 7.140507 8.356304 6.634297 5.509399 30 C 7.548871 8.029332 9.459588 7.706713 6.310197 31 C 8.923279 9.353637 10.760056 9.011941 7.720581 32 H 1.094152 2.815109 2.634555 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149900 2.577706 34 H 2.768077 1.089821 2.828881 4.236819 3.133366 35 H 2.167458 4.190733 3.543051 1.090968 2.748133 36 H 2.172180 4.239850 2.696460 1.092975 3.443038 37 H 2.164179 4.703081 4.011840 1.093115 2.718962 38 H 3.222907 2.410416 2.733134 3.787114 3.751505 39 H 3.766647 3.870780 2.131076 3.653701 4.951643 40 H 5.147964 5.092832 3.427755 5.608559 6.468563 41 H 5.633612 5.711391 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943451 6.408189 5.626062 43 H 4.947997 5.465557 7.199419 5.796730 3.498567 44 H 6.490817 4.461996 5.036978 7.289450 6.982577 45 H 6.362572 6.836551 8.595452 6.947055 4.864008 46 H 4.570772 5.310972 6.255422 4.579330 3.716539 47 H 8.305817 8.711459 10.422773 8.680770 6.876344 48 H 7.048976 7.594163 8.615213 6.951231 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647832 6.826177 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160892 2.425637 0.000000 21 C 3.781769 4.309111 6.827466 4.543667 4.997732 22 C 6.662614 7.301201 1.373788 8.015466 8.567294 23 C 2.368743 2.386275 8.655374 1.387127 1.386287 24 C 7.925058 7.809672 1.470285 9.275886 9.177872 25 C 4.912175 4.342336 7.250510 5.585162 5.076784 26 C 9.127200 9.158421 2.511253 10.494134 10.525072 27 C 8.140920 7.606742 2.482740 9.439745 8.975048 28 C 10.326644 10.156586 3.780624 11.685514 11.535635 29 C 9.462364 8.776062 3.762772 10.744384 10.134190 30 C 10.482952 9.991074 4.273865 11.805233 11.364142 31 C 11.829593 11.210148 5.702428 13.137351 12.573374 32 H 2.737798 3.858629 4.307650 3.969671 4.826110 33 H 4.140003 4.492567 3.631659 5.471888 5.749163 34 H 2.893253 4.122130 4.798131 4.169417 5.116657 35 H 4.551242 3.846314 4.098236 5.569463 4.994495 36 H 3.348442 3.009596 5.347760 4.130439 3.848965 37 H 4.528406 4.636723 4.297040 5.490391 5.579892 38 H 4.023036 2.900100 4.938674 5.077838 4.220810 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657226 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803129 7.102350 4.405326 5.371411 43 H 7.581394 8.341023 2.220566 8.923288 9.593640 44 H 5.798499 4.892564 7.953097 6.368154 5.533629 45 H 9.240643 9.541333 2.745902 10.611864 10.883755 46 H 7.391011 6.660418 2.670817 8.642631 8.014216 47 H 11.251053 11.180441 4.655795 12.619622 12.559108 48 H 9.810340 8.867569 4.630082 11.036506 10.190927 21 22 23 24 25 21 C 0.000000 22 C 6.876740 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822942 2.538639 9.811936 0.000000 25 C 2.090977 7.663028 5.632909 7.946365 0.000000 26 C 8.830646 3.025701 11.106254 1.403773 9.025273 27 C 8.031158 3.778099 9.783548 1.403212 7.805919 28 C 9.876389 4.409678 12.213744 2.425948 9.857859 29 C 9.165639 4.960028 11.018949 2.426825 8.749914 30 C 10.033547 5.219238 12.179920 2.803774 9.736830 31 C 11.262259 6.624175 13.451626 4.232355 10.816450 32 H 4.950274 4.211315 4.844227 5.688429 6.038186 33 H 3.198282 3.824949 6.132055 4.663262 3.871269 34 H 2.646830 4.614801 5.108138 6.064833 4.137725 35 H 6.410500 4.871162 5.727884 4.901394 6.527617 36 H 6.153622 5.781473 4.316397 6.398540 6.582248 37 H 7.009699 4.633997 5.933041 5.355789 7.593167 38 H 3.677171 5.671221 5.124643 5.634728 3.139006 39 H 4.687866 7.285989 3.372942 7.434720 4.277019 40 H 5.057942 8.515107 2.162728 9.989817 6.336219 41 H 5.779421 9.439989 2.145514 9.850578 5.539737 42 H 1.081145 6.945172 5.175629 8.212593 3.150593 43 H 7.615041 1.080595 9.826143 2.948869 8.471580 44 H 3.136721 8.480712 6.223417 8.507938 1.081489 45 H 8.950157 2.727991 11.343148 2.165823 9.370880 46 H 7.464130 4.044413 8.887673 2.147325 7.138275 47 H 10.707011 5.068362 13.198929 3.408811 10.747318 48 H 9.519550 5.902180 11.178850 3.409979 8.883823 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403265 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141229 8.078478 7.520791 8.394484 33 H 5.709269 5.018307 6.821895 6.253010 7.061981 34 H 7.066433 6.556504 8.293575 7.862346 8.651183 35 H 6.254621 4.670121 7.192379 5.859869 7.028202 36 H 7.706291 6.351224 8.763593 7.593643 8.719443 37 H 6.540810 5.517269 7.632629 6.772071 7.738306 38 H 6.935337 5.327455 7.797731 6.402719 7.570111 39 H 8.812966 7.053325 9.703386 8.130307 9.404403 40 H 11.149516 10.261409 12.389641 11.593495 12.598823 41 H 11.224027 9.516271 12.161627 10.597845 11.881632 42 H 9.152970 8.578606 10.278530 9.768809 10.564626 43 H 2.917313 4.325189 4.254349 5.325433 5.300756 44 H 9.584307 8.219633 10.304758 9.043090 10.060180 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381678 3.252014 0.000000 34 H 10.014282 2.606444 1.778893 0.000000 35 H 8.269171 3.059450 4.266037 4.749279 0.000000 36 H 9.998172 2.496876 4.716632 4.527121 1.776036 37 H 9.045998 2.473906 4.854756 4.877652 1.774137 38 H 8.739875 4.034339 2.600868 3.460905 3.492484 39 H 10.554829 4.319102 4.530184 4.581182 3.546102 40 H 13.957627 4.494128 6.149624 4.650797 6.438530 41 H 13.028018 5.806064 6.602122 6.116133 5.556531 42 H 11.839174 4.914935 3.580439 2.546762 6.846244 43 H 6.635085 5.143174 4.667322 5.397664 5.926735 44 H 11.043214 6.969128 4.766304 5.189946 7.122163 45 H 4.580846 6.844875 5.869329 7.053057 6.735455 46 H 4.596604 5.573737 4.579969 6.083609 3.784417 47 H 2.676157 8.956406 7.686187 9.113848 8.220991 48 H 2.676175 8.048880 6.773302 8.408220 6.060844 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822006 0.000000 39 H 3.171051 4.711910 2.412316 0.000000 40 H 4.931722 6.133099 6.056540 4.951063 0.000000 41 H 4.521460 6.288569 4.768721 2.498597 4.300559 42 H 6.420207 7.187039 4.508468 5.357806 4.701335 43 H 6.815383 5.592322 6.667680 8.347301 9.354736 44 H 7.266268 8.338896 3.663047 4.661383 7.154459 45 H 8.031104 6.780932 7.434403 9.307905 11.178505 46 H 5.501847 4.871551 4.463188 6.051693 9.516075 47 H 9.757548 8.561731 8.811069 10.753979 13.285803 48 H 7.827099 7.163589 6.518357 8.116613 11.943082 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485516 7.610417 0.000000 44 H 5.807397 4.167790 9.291532 0.000000 45 H 11.655224 9.150292 2.249893 10.011682 0.000000 46 H 8.507535 8.072199 4.798738 7.528733 4.298429 47 H 13.207475 11.062069 4.700783 11.199800 2.451540 48 H 10.549792 10.209443 6.348170 9.062086 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741164 0.0623070 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3355360761 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3527. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3527. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000422 -0.000002882 -0.000002043 2 9 0.000000295 -0.000002333 -0.000000749 3 9 -0.000000245 0.000001409 -0.000000241 4 8 -0.000000222 0.000001539 0.000000691 5 7 -0.000000073 -0.000000983 0.000003361 6 7 -0.000000226 -0.000000172 -0.000001222 7 7 -0.000000359 0.000000185 0.000003581 8 7 -0.000000013 -0.000001541 0.000005074 9 7 -0.000000465 0.000002420 0.000000069 10 6 -0.000000068 -0.000000167 0.000000093 11 6 0.000000131 -0.000000327 -0.000001743 12 6 0.000000150 -0.000001491 0.000001257 13 6 -0.000000024 0.000000442 0.000000102 14 6 -0.000000050 0.000001163 -0.000002762 15 6 0.000000409 -0.000001229 -0.000001902 16 6 0.000000220 -0.000000715 -0.000000512 17 6 -0.000000125 0.000001984 0.000000465 18 6 0.000000224 -0.000001012 -0.000001511 19 6 -0.000000039 -0.000000477 -0.000000625 20 6 -0.000000334 0.000002349 0.000000200 21 6 0.000000184 -0.000001783 0.000003764 22 6 0.000000416 -0.000003091 -0.000001871 23 6 -0.000000039 0.000001032 0.000000107 24 6 0.000000045 -0.000000443 -0.000001196 25 6 -0.000000246 0.000000844 0.000005251 26 6 0.000000216 -0.000001352 -0.000001348 27 6 -0.000000063 0.000001237 -0.000000738 28 6 0.000000129 -0.000000544 -0.000001274 29 6 -0.000000140 0.000001991 -0.000000358 30 6 -0.000000203 0.000001020 -0.000000424 31 6 0.000000034 0.000001877 -0.000000441 32 1 0.000000254 -0.000001381 -0.000002111 33 1 0.000000157 -0.000001487 0.000001419 34 1 0.000000266 -0.000002495 0.000000896 35 1 -0.000000166 0.000002057 -0.000002446 36 1 -0.000000095 0.000001543 -0.000002946 37 1 0.000000100 0.000000702 -0.000004134 38 1 -0.000000290 0.000001529 0.000001784 39 1 -0.000000395 0.000002949 0.000000588 40 1 0.000000248 -0.000001448 -0.000000813 41 1 -0.000000434 0.000003568 0.000000532 42 1 0.000000302 -0.000003021 0.000003399 43 1 0.000000597 -0.000003850 -0.000001945 44 1 -0.000000388 0.000001178 0.000006088 45 1 0.000000371 -0.000002687 -0.000001531 46 1 -0.000000256 0.000001942 -0.000000642 47 1 0.000000181 -0.000001336 -0.000001106 48 1 -0.000000391 0.000003287 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001652 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 0.000000068 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= 3.73D-11 DEPred=-7.68D-12 R=-4.86D+00 Trust test=-4.86D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.37336510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23646 0.76354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 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1.92014 0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 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1.92710 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 0.00000 2.10534 A59 2.25472 0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 0.00000 -0.00000 2.11086 A73 2.07391 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0.00592 D25 -3.14031 0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D27 3.14127 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 -0.00000 3.13823 D30 -0.92396 0.00000 0.00000 -0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00001 -0.00000 0.00000 1.24704 D32 -2.98837 0.00000 0.00001 -0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00001 -0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00001 -0.00000 0.00000 -0.82308 D35 1.22470 0.00000 0.00001 -0.00000 0.00000 1.22470 D36 1.17224 -0.00000 0.00000 -0.00000 0.00000 1.17225 D37 -2.93995 0.00000 0.00001 -0.00000 0.00000 -2.93995 D38 -0.89217 0.00000 0.00000 -0.00000 0.00000 -0.89217 D39 1.15758 -0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 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-0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00001 -0.00000 0.00001 3.13916 D87 -3.14083 -0.00000 -0.00001 0.00000 -0.00001 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11643 0.00000 0.00005 0.00000 0.00005 -3.11638 D90 0.02553 0.00000 0.00005 0.00000 0.00005 0.02558 D91 0.02440 0.00000 0.00005 0.00000 0.00005 0.02445 D92 -3.11683 0.00000 0.00005 0.00000 0.00005 -3.11677 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D102 0.00257 0.00000 0.00001 -0.00000 0.00001 0.00258 D103 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13939 0.00000 0.00001 0.00000 0.00001 -3.13938 D105 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 -0.00000 -0.00000 -0.00000 3.13947 D112 -0.00126 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.039004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715032 2.562908 2 9 0 -3.569147 -1.141895 1.732312 3 9 0 -7.010465 -1.112033 -1.437631 4 8 0 -0.873476 0.289534 -1.258817 5 7 0 -2.130165 2.040756 0.730044 6 7 0 1.550133 -1.017924 0.230148 7 7 0 -1.822774 2.742868 -0.383028 8 7 0 -3.484078 3.761739 0.750032 9 7 0 8.660243 0.931237 -1.670434 10 6 0 -1.561192 -0.210092 -0.138941 11 6 0 -0.886810 -1.562550 0.256365 12 6 0 -1.437747 0.801626 1.025187 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940381 15 6 0 0.478308 -1.383652 0.866438 16 6 0 -3.968969 -0.907080 0.462165 17 6 0 -3.519358 -0.243081 -1.770075 18 6 0 2.652042 -0.968851 1.055482 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851051 -0.457119 -2.113411 21 6 0 -3.121549 2.659963 1.389441 22 6 0 2.404128 -1.316491 2.361230 23 6 0 -5.722500 -0.899732 -1.130323 24 6 0 3.948667 -0.565585 0.491677 25 6 0 -2.665000 3.762548 -0.327549 26 6 0 5.114084 -0.524597 1.273150 27 6 0 4.033028 -0.209952 -0.863097 28 6 0 6.325904 -0.140917 0.723250 29 6 0 5.239904 0.175366 -1.424877 30 6 0 6.396338 0.212345 -0.632993 31 6 0 7.644083 0.608549 -1.204831 32 1 0 -1.527239 -2.012058 1.021193 33 1 0 -0.379693 1.026518 1.181837 34 1 0 -1.858874 0.401620 1.947335 35 1 0 -0.152151 -2.101166 -1.710369 36 1 0 -1.796912 -2.678396 -1.369970 37 1 0 -0.404151 -3.480201 -0.623023 38 1 0 -1.071870 1.244845 -1.315710 39 1 0 -2.815572 0.094683 -2.522316 40 1 0 -5.989142 -1.481724 0.935490 41 1 0 -5.210962 -0.286988 -3.121831 42 1 0 -3.534987 2.283541 2.314779 43 1 0 3.087243 -1.361424 3.197304 44 1 0 -2.679236 4.528694 -1.090725 45 1 0 5.081679 -0.795703 2.323103 46 1 0 3.134191 -0.240100 -1.468347 47 1 0 7.219920 -0.113457 1.336942 48 1 0 5.293149 0.448481 -2.473453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076300 3.633796 6.201308 2.932850 0.000000 6 N 2.562360 5.336562 8.722052 3.130550 4.811446 7 N 5.931091 4.755615 6.548633 2.772548 1.351436 8 N 7.156878 5.001773 6.401167 4.786118 2.189809 9 N 9.352730 12.862136 15.805071 9.564153 11.109737 10 C 3.861731 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082248 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979988 4.400999 5.659784 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843440 6.110971 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140695 5.872963 23 C 7.497746 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641259 11.141069 5.200820 6.618311 25 C 7.073224 5.395746 6.623964 4.017293 2.090244 26 C 4.702503 8.717247 12.437770 6.551683 7.704230 27 C 4.977127 8.086887 11.095161 4.947713 6.751943 28 C 6.077594 9.996609 13.545155 7.479636 8.732975 29 C 6.294649 9.449995 12.317837 6.116701 7.901980 30 C 6.767109 10.331482 13.496066 7.297109 8.826223 31 C 8.191692 11.722943 14.757046 8.523703 10.066325 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271521 3.895850 7.443262 2.596875 2.072908 34 H 3.416539 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944503 6.934641 2.537647 5.198429 36 H 4.784303 3.889192 5.444191 3.110257 5.176052 37 H 3.821165 4.586118 7.065069 3.851675 5.940613 38 H 5.208542 4.606882 6.390356 0.977352 2.436918 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867143 3.474773 6.139174 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186273 6.699519 44 H 8.006403 6.396645 7.120231 4.610803 3.131536 45 H 4.433271 8.677884 12.667404 7.033617 7.911639 46 H 4.909591 7.482793 10.182105 4.047939 6.143994 47 H 6.775666 10.845182 14.532697 8.509021 9.614211 48 H 7.118505 9.937708 12.445363 6.287119 8.240347 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613482 10.716019 12.702556 0.000000 10 C 3.235608 2.974555 4.501467 10.398357 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587517 2.428937 3.609078 10.452396 1.547258 13 C 4.676026 3.424880 4.416609 11.840967 1.535096 14 C 3.026138 5.383525 7.029941 10.099626 2.553896 15 C 1.299012 4.887158 6.495314 8.873472 2.558826 16 C 5.525089 4.317710 4.702750 12.939257 2.577695 17 C 5.504636 3.703807 4.731888 12.236488 2.548745 18 C 1.377602 5.989169 7.753951 6.865817 4.444514 19 C 6.855588 5.240282 5.255441 14.236030 3.867907 20 C 6.839731 4.733350 5.278891 13.589659 3.844831 21 C 6.057675 2.198939 1.324455 12.294794 3.606644 22 C 2.315159 6.471171 7.940740 7.774675 4.816507 23 C 7.399733 5.388400 5.502325 14.508876 4.333005 24 C 2.454786 6.709732 8.604544 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750779 4.127449 26 C 3.746061 7.844696 9.621576 4.833155 6.830243 27 C 2.830684 6.575715 8.653519 4.833759 5.640895 28 C 4.880602 8.714414 10.557802 3.511179 7.934383 29 C 4.216333 7.586761 9.679884 3.511461 6.932324 30 C 5.073881 8.603477 10.589313 2.591980 7.984035 31 C 6.468447 9.739202 11.730305 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968111 2.734436 4.159939 9.479714 2.160925 34 H 4.072489 3.303534 3.919849 11.136453 2.194391 35 H 2.799427 5.293154 7.178368 9.319623 2.833891 36 H 4.064512 5.510430 6.986865 11.066699 2.768307 37 H 3.257289 6.387228 7.988550 10.135142 3.502384 38 H 3.792717 1.917766 4.052258 9.743624 1.934183 39 H 5.279520 3.546137 4.960087 11.537758 2.710504 40 H 7.586388 6.078182 5.814090 15.073742 4.730559 41 H 7.581718 5.306684 5.862222 14.000035 4.714273 42 H 6.411225 3.228129 2.153159 12.900942 4.016817 43 H 3.359273 7.332957 8.684365 7.746580 5.836441 44 H 7.099102 2.103221 2.150437 11.910565 4.961049 45 H 4.111162 8.216818 9.829396 5.633541 7.108610 46 H 2.449313 5.886214 8.045955 5.652444 4.880045 47 H 5.847182 9.637801 11.398999 3.494314 8.904802 48 H 4.844581 7.763404 9.920093 3.495027 7.270877 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456667 5.914871 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439055 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582773 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174295 6.689308 8.338096 6.625599 4.732210 27 C 5.223746 5.875226 7.086114 5.359657 4.123700 28 C 7.366292 7.826482 9.445893 7.697770 5.979906 29 C 6.586619 7.140451 8.356282 6.634321 5.509398 30 C 7.548870 8.029302 9.459577 7.706724 6.310196 31 C 8.923278 9.353603 10.760043 9.011953 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167457 4.190731 3.543052 1.090968 2.748134 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147964 5.092831 3.427755 5.608564 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943452 6.408190 5.626058 43 H 4.947997 5.465566 7.199423 5.796725 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362571 6.836590 8.595468 6.947034 4.864009 46 H 4.570771 5.310886 6.255388 4.579372 3.716537 47 H 8.305816 8.711473 10.422780 8.680759 6.876344 48 H 7.048974 7.594086 8.615181 6.951266 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309113 6.827457 4.543665 4.997734 22 C 6.662614 7.301204 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809669 1.470285 9.275881 9.177869 25 C 4.912169 4.342334 7.250507 5.585156 5.076781 26 C 9.127203 9.158428 2.511253 10.494136 10.525078 27 C 8.140900 7.606724 2.482740 9.439729 8.975034 28 C 10.326644 10.156588 3.780623 11.685514 11.535638 29 C 9.462344 8.776044 3.762771 10.744367 10.134174 30 C 10.482941 9.991066 4.273865 11.805224 11.364135 31 C 11.829581 11.210138 5.702428 13.137341 12.573366 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631650 5.471888 5.749163 34 H 2.893255 4.122132 4.798121 4.169418 5.116660 35 H 4.551246 3.846314 4.098240 5.569467 4.994496 36 H 3.348449 3.009596 5.347762 4.130446 3.848966 37 H 4.528412 4.636722 4.297042 5.490397 5.579893 38 H 4.023033 2.900098 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803133 7.102339 4.405327 5.371415 43 H 7.581395 8.341027 2.220567 8.923288 9.593642 44 H 5.798492 4.892561 7.953096 6.368146 5.533624 45 H 9.240656 9.541349 2.745902 10.611875 10.883768 46 H 7.390982 6.660388 2.670816 8.642607 8.014193 47 H 11.251058 11.180450 4.655795 12.619627 12.559115 48 H 9.810312 8.867541 4.630082 11.036482 10.190904 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822921 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632904 7.946349 0.000000 26 C 8.830662 3.025702 11.106258 1.403773 9.025298 27 C 8.031084 3.778098 9.783534 1.403212 7.805841 28 C 9.876391 4.409680 12.213745 2.425948 9.857869 29 C 9.165561 4.960027 11.018934 2.426825 8.749830 30 C 10.033505 5.219238 12.179913 2.803774 9.736790 31 C 11.262210 6.624175 13.451618 4.232355 10.816401 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663241 3.871271 34 H 2.646829 4.614803 5.108140 6.064814 4.137726 35 H 6.410498 4.871160 5.727887 4.901400 6.527614 36 H 6.153625 5.781469 4.316402 6.398545 6.582248 37 H 7.009699 4.633987 5.933045 5.355797 7.593166 38 H 3.677170 5.671234 5.124640 5.634723 3.139005 39 H 4.687870 7.285994 3.372942 7.434718 4.277020 40 H 5.057938 8.515105 2.162728 9.989811 6.336211 41 H 5.779424 9.439991 2.145514 9.850577 5.539736 42 H 1.081145 6.945177 5.175632 8.212570 3.150593 43 H 7.615052 1.080595 9.826143 2.948869 8.471599 44 H 3.136721 8.480730 6.223410 8.507925 1.081489 45 H 8.950212 2.727994 11.343159 2.165823 9.370947 46 H 7.464020 4.044412 8.887651 2.147325 7.138153 47 H 10.707035 5.068364 13.198934 3.408810 10.747353 48 H 9.519440 5.902180 11.178828 3.409979 8.883697 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709281 5.018239 6.821894 6.252943 7.061946 34 H 7.066439 6.556452 8.293571 7.862294 8.651153 35 H 6.254614 4.670149 7.192376 5.859895 7.028213 36 H 7.706284 6.351247 8.763590 7.593666 8.719453 37 H 6.540794 5.517311 7.632621 6.772112 7.738323 38 H 6.935356 5.327409 7.797740 6.402671 7.570092 39 H 8.812974 7.053307 9.703390 8.130288 9.404396 40 H 11.149517 10.261394 12.389639 11.593479 12.598814 41 H 11.224032 9.516259 12.161631 10.597832 11.881627 42 H 9.152981 8.578535 10.278528 9.768733 10.564583 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584336 8.219555 10.304772 9.043003 10.060140 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381639 3.252017 0.000000 34 H 10.014248 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266033 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527124 1.776036 37 H 9.046018 2.473907 4.854754 4.877653 1.774137 38 H 8.739852 4.034339 2.600869 3.460905 3.492482 39 H 10.554819 4.319099 4.530184 4.581185 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438535 41 H 13.028011 5.806060 6.602122 6.116135 5.556531 42 H 11.839124 4.914936 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667336 5.397669 5.926732 44 H 11.043164 6.969127 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869375 7.053089 6.735436 46 H 4.596605 5.573739 4.579866 6.083534 3.784466 47 H 2.676157 8.956404 7.686203 9.113857 8.220981 48 H 2.676175 8.048882 6.773213 8.408151 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171047 4.711907 2.412315 0.000000 40 H 4.931730 6.133107 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420211 7.187040 4.508468 5.357811 4.701333 43 H 6.815379 5.592312 6.667695 8.347307 9.354734 44 H 7.266266 8.338895 3.663046 4.661383 7.154449 45 H 8.031085 6.780893 7.434444 9.307924 11.178513 46 H 5.501885 4.871621 4.463105 6.051661 9.516052 47 H 9.757538 8.561710 8.811092 10.753990 13.285806 48 H 7.827132 7.163649 6.518285 8.116583 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242855 0.000000 43 H 10.485518 7.610424 0.000000 44 H 5.807394 4.167791 9.291554 0.000000 45 H 11.655237 9.150342 2.249898 10.011755 0.000000 46 H 8.507514 8.072096 4.798736 7.528607 4.298429 47 H 13.207483 11.062088 4.700786 11.199841 2.451540 48 H 10.549771 10.209339 6.348170 9.061953 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362827372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2971. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3364 2815. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000003161 -0.000002131 2 9 0.000000314 -0.000002328 -0.000000746 3 9 -0.000000155 0.000001409 -0.000000200 4 8 -0.000000199 0.000001452 0.000000588 5 7 -0.000000068 -0.000001057 0.000003069 6 7 0.000000045 -0.000000250 -0.000001382 7 7 -0.000000101 0.000000400 0.000003652 8 7 -0.000000011 -0.000001220 0.000005358 9 7 -0.000000288 0.000002445 -0.000000040 10 6 0.000000013 0.000000059 0.000000103 11 6 0.000000113 -0.000000378 -0.000001678 12 6 0.000000144 -0.000001425 0.000001322 13 6 -0.000000052 0.000000424 0.000000002 14 6 -0.000000010 0.000001101 -0.000002867 15 6 0.000000199 -0.000001053 -0.000001649 16 6 0.000000083 -0.000000791 -0.000000405 17 6 -0.000000261 0.000001986 0.000000329 18 6 0.000000192 -0.000001208 -0.000001480 19 6 0.000000090 -0.000000492 -0.000000481 20 6 -0.000000293 0.000002344 0.000000278 21 6 0.000000000 -0.000001780 0.000003833 22 6 0.000000403 -0.000002808 -0.000001826 23 6 -0.000000144 0.000001087 -0.000000134 24 6 0.000000119 -0.000000433 -0.000001182 25 6 -0.000000297 0.000000280 0.000005137 26 6 0.000000233 -0.000001335 -0.000001280 27 6 -0.000000103 0.000001237 -0.000000792 28 6 0.000000115 -0.000000593 -0.000001021 29 6 -0.000000197 0.000001968 -0.000000436 30 6 -0.000000087 0.000001078 -0.000000611 31 6 -0.000000282 0.000001811 -0.000000242 32 1 0.000000251 -0.000001353 -0.000002132 33 1 0.000000129 -0.000001486 0.000001436 34 1 0.000000269 -0.000002500 0.000000874 35 1 -0.000000164 0.000002067 -0.000002439 36 1 -0.000000075 0.000001575 -0.000002910 37 1 0.000000070 0.000000728 -0.000004108 38 1 -0.000000263 0.000001561 0.000001813 39 1 -0.000000378 0.000002945 0.000000653 40 1 0.000000212 -0.000001465 -0.000000814 41 1 -0.000000457 0.000003568 0.000000537 42 1 0.000000265 -0.000003033 0.000003406 43 1 0.000000550 -0.000003809 -0.000002012 44 1 -0.000000376 0.000001184 0.000006086 45 1 0.000000387 -0.000002629 -0.000001618 46 1 -0.000000208 0.000001925 -0.000000644 47 1 0.000000198 -0.000001314 -0.000001101 48 1 -0.000000396 0.000003265 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001648 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 0.000000023 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= -9.55D-12 DEPred=-3.04D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.27842969D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66238 0.33762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 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0.00000 0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 -0.00000 0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 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D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.120722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715041 2.562903 2 9 0 -3.569145 -1.141895 1.732312 3 9 0 -7.010468 -1.112026 -1.437626 4 8 0 -0.873477 0.289533 -1.258820 5 7 0 -2.130162 2.040754 0.730045 6 7 0 1.550133 -1.017926 0.230145 7 7 0 -1.822773 2.742867 -0.383026 8 7 0 -3.484072 3.761739 0.750041 9 7 0 8.660244 0.931241 -1.670429 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256360 12 6 0 -1.437743 0.801623 1.025186 13 6 0 -3.038173 -0.457745 -0.476159 14 6 0 -0.805407 -2.514190 -0.940388 15 6 0 0.478307 -1.383656 0.866434 16 6 0 -3.968969 -0.907078 0.462165 17 6 0 -3.519360 -0.243079 -1.770074 18 6 0 2.652041 -0.968854 1.055480 19 6 0 -5.304214 -1.134356 0.171258 20 6 0 -4.851054 -0.457115 -2.113409 21 6 0 -3.121542 2.659962 1.389447 22 6 0 2.404127 -1.316498 2.361226 23 6 0 -5.722502 -0.899727 -1.130319 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664999 3.762548 -0.327544 26 6 0 5.114078 -0.524575 1.273156 27 6 0 4.033033 -0.209973 -0.863102 28 6 0 6.325898 -0.140894 0.723258 29 6 0 5.239910 0.175346 -1.424881 30 6 0 6.396337 0.212348 -0.632990 31 6 0 7.644083 0.608553 -1.204827 32 1 0 -1.527240 -2.012062 1.021187 33 1 0 -0.379689 1.026514 1.181834 34 1 0 -1.858869 0.401616 1.947334 35 1 0 -0.152152 -2.101165 -1.710375 36 1 0 -1.796913 -2.678395 -1.369977 37 1 0 -0.404153 -3.480203 -0.623032 38 1 0 -1.071872 1.244844 -1.315712 39 1 0 -2.815575 0.094684 -2.522316 40 1 0 -5.989142 -1.481719 0.935493 41 1 0 -5.210966 -0.286983 -3.121828 42 1 0 -3.534978 2.283539 2.314786 43 1 0 3.087242 -1.361434 3.197301 44 1 0 -2.679237 4.528695 -1.090719 45 1 0 5.081668 -0.795663 2.323113 46 1 0 3.134200 -0.240137 -1.468358 47 1 0 7.219910 -0.113416 1.336955 48 1 0 5.293159 0.448446 -2.473461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931093 4.755612 6.548630 2.772548 1.351436 8 N 7.156877 5.001771 6.401167 4.786119 2.189808 9 N 9.352730 12.862135 15.805074 9.564155 11.109733 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841109 12 C 3.672950 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843438 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200820 6.618306 25 C 7.073225 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717240 12.437768 6.551679 7.704213 27 C 4.977127 8.086889 11.095166 4.947721 6.751953 28 C 6.077594 9.996603 13.545153 7.479633 8.732959 29 C 6.294650 9.449997 12.317843 6.116708 7.901988 30 C 6.767109 10.331480 13.496068 7.297111 8.826218 31 C 8.191692 11.722941 14.757048 8.523704 10.066320 32 H 2.767192 2.330723 6.076317 3.305023 4.107748 33 H 3.271523 3.895851 7.443262 2.596874 2.072908 34 H 3.416536 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944506 6.934644 2.537647 5.198429 36 H 4.784302 3.889196 5.444194 3.110255 5.176052 37 H 3.821164 4.586121 7.065071 3.851675 5.940613 38 H 5.208544 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494315 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755731 5.454048 42 H 5.867139 3.474772 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699517 44 H 8.006405 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677874 12.667399 7.033609 7.911613 46 H 4.909591 7.482800 10.182113 4.047954 6.144017 47 H 6.775666 10.845174 14.532694 8.509015 9.614189 48 H 7.118505 9.937713 12.445371 6.287130 8.240363 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613483 10.716018 12.702551 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587513 2.428937 3.609078 10.452391 1.547258 13 C 4.676026 3.424878 4.416609 11.840968 1.535096 14 C 3.026139 5.383525 7.029942 10.099629 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525088 4.317708 4.702749 12.939258 2.577695 17 C 5.504636 3.703806 4.731891 12.236491 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855588 5.240278 5.255440 14.236031 3.867907 20 C 6.839732 4.733348 5.278893 13.589662 3.844831 21 C 6.057671 2.198939 1.324455 12.294787 3.606645 22 C 2.315159 6.471171 7.940736 7.774675 4.816506 23 C 7.399733 5.388397 5.502325 14.508879 4.333005 24 C 2.454786 6.709730 8.604538 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750777 4.127450 26 C 3.746061 7.844682 9.621555 4.833155 6.830238 27 C 2.830684 6.575729 8.653531 4.833759 5.640900 28 C 4.880602 8.714401 10.557782 3.511179 7.934378 29 C 4.216333 7.586772 9.679894 3.511461 6.932328 30 C 5.073882 8.603476 10.589308 2.591980 7.984034 31 C 6.468447 9.739201 11.730300 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968107 2.734437 4.159939 9.479708 2.160925 34 H 4.072485 3.303534 3.919849 11.136447 2.194391 35 H 2.799428 5.293154 7.178369 9.319625 2.833891 36 H 4.064513 5.510429 6.986867 11.066702 2.768307 37 H 3.257291 6.387228 7.988551 10.135145 3.502384 38 H 3.792718 1.917766 4.052259 9.743626 1.934182 39 H 5.279521 3.546137 4.960090 11.537762 2.710504 40 H 7.586388 6.078178 5.814088 15.073742 4.730559 41 H 7.581719 5.306682 5.862225 14.000040 4.714273 42 H 6.411220 3.228129 2.153158 12.900933 4.016818 43 H 3.359273 7.332959 8.684362 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910565 4.961050 45 H 4.111163 8.216794 9.829362 5.633541 7.108600 46 H 2.449313 5.886242 8.045982 5.652444 4.880056 47 H 5.847183 9.637780 11.398970 3.494314 8.904794 48 H 4.844582 7.763425 9.920113 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689294 8.338092 6.625606 4.732210 27 C 5.223746 5.875232 7.086119 5.359654 4.123700 28 C 7.366292 7.826469 9.445889 7.697776 5.979906 29 C 6.586620 7.140455 8.356287 6.634319 5.509398 30 C 7.548871 8.029297 9.459578 7.706726 6.310197 31 C 8.923279 9.353599 10.760044 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408192 5.626056 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836568 8.595460 6.947045 4.864009 46 H 4.570772 5.310902 6.255397 4.579363 3.716537 47 H 8.305817 8.711455 10.422774 8.680767 6.876344 48 H 7.048975 7.594096 8.615189 6.951261 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309116 6.827452 4.543665 4.997737 22 C 6.662613 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912167 4.342335 7.250505 5.585153 5.076781 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140904 7.606730 2.482740 9.439733 8.975040 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462348 8.776050 3.762771 10.744371 10.134181 30 C 10.482941 9.991068 4.273865 11.805224 11.364138 31 C 11.829581 11.210141 5.702428 13.137341 12.573369 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846315 4.098241 5.569470 4.994498 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803137 7.102332 4.405329 5.371420 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798490 4.892561 7.953096 6.368142 5.533623 45 H 9.240647 9.541343 2.745902 10.611867 10.883763 46 H 7.390990 6.660398 2.670816 8.642614 8.014202 47 H 11.251051 11.180446 4.655795 12.619621 12.559112 48 H 9.810318 8.867550 4.630082 11.036489 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822915 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946346 0.000000 26 C 8.830642 3.025702 11.106256 1.403773 9.025281 27 C 8.031093 3.778099 9.783539 1.403212 7.805855 28 C 9.876372 4.409679 12.213743 2.425948 9.857853 29 C 9.165568 4.960028 11.018940 2.426825 8.749842 30 C 10.033499 5.219238 12.179915 2.803774 9.736787 31 C 11.262203 6.624175 13.451620 4.232355 10.816399 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132055 4.663235 3.871271 34 H 2.646829 4.614798 5.108141 6.064807 4.137726 35 H 6.410499 4.871160 5.727890 4.901403 6.527615 36 H 6.153626 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355801 7.593166 38 H 3.677171 5.671236 5.124639 5.634723 3.139006 39 H 4.687873 7.285994 3.372942 7.434720 4.277023 40 H 5.057937 8.515103 2.162728 9.989810 6.336208 41 H 5.779427 9.439991 2.145514 9.850579 5.539736 42 H 1.081145 6.945170 5.175635 8.212562 3.150593 43 H 7.615048 1.080595 9.826142 2.948870 8.471599 44 H 3.136721 8.480730 6.223407 8.507923 1.081489 45 H 8.950180 2.727993 11.343153 2.165823 9.370918 46 H 7.464042 4.044412 8.887660 2.147325 7.138182 47 H 10.707007 5.068363 13.198931 3.408810 10.747328 48 H 9.519456 5.902180 11.178837 3.409979 8.883721 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709264 5.018245 6.821879 6.252947 7.061940 34 H 7.066424 6.556456 8.293557 7.862296 8.651146 35 H 6.254621 4.670145 7.192383 5.859893 7.028216 36 H 7.706290 6.351245 8.763596 7.593664 8.719456 37 H 6.540805 5.517305 7.632631 6.772108 7.738326 38 H 6.935348 5.327420 7.797734 6.402681 7.570093 39 H 8.812973 7.053314 9.703390 8.130295 9.404399 40 H 11.149513 10.261397 12.389635 11.593482 12.598813 41 H 11.224031 9.516265 12.161631 10.597839 11.881631 42 H 9.152959 8.578541 10.278507 9.768738 10.564575 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219571 10.304757 9.043018 10.060140 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381633 3.252018 0.000000 34 H 10.014242 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527125 1.776036 37 H 9.046022 2.473907 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319097 4.530184 4.581186 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438538 41 H 13.028015 5.806058 6.602122 6.116136 5.556533 42 H 11.839116 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667335 5.397665 5.926732 44 H 11.043164 6.969128 4.766307 5.189946 7.122161 45 H 4.580847 6.844874 5.869350 7.053067 6.735446 46 H 4.596605 5.573739 4.579884 6.083546 3.784456 47 H 2.676157 8.956405 7.686183 9.113839 8.220990 48 H 2.676175 8.048881 6.773223 8.408158 6.060877 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701334 43 H 6.815379 5.592312 6.667698 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154445 45 H 8.031095 6.780911 7.434431 9.307919 11.178506 46 H 5.501878 4.871605 4.463127 6.051673 9.516059 47 H 9.757546 8.561725 8.811081 10.753987 13.285800 48 H 7.827128 7.163639 6.518301 8.116593 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807393 4.167790 9.291555 0.000000 45 H 11.655233 9.150308 2.249897 10.011727 0.000000 46 H 8.507524 8.072115 4.798737 7.528639 4.298429 47 H 13.207481 11.062059 4.700785 11.199817 2.451540 48 H 10.549781 10.209352 6.348171 9.061981 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363331013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2424 921. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003199 -0.000002120 2 9 0.000000314 -0.000002324 -0.000000781 3 9 -0.000000169 0.000001404 -0.000000206 4 8 -0.000000196 0.000001491 0.000000594 5 7 -0.000000041 -0.000001084 0.000002989 6 7 0.000000093 -0.000000257 -0.000001402 7 7 -0.000000096 0.000000350 0.000003756 8 7 -0.000000042 -0.000001107 0.000005292 9 7 -0.000000247 0.000002465 -0.000000060 10 6 -0.000000034 0.000000110 0.000000080 11 6 0.000000116 -0.000000399 -0.000001652 12 6 0.000000116 -0.000001334 0.000001313 13 6 -0.000000086 0.000000394 0.000000030 14 6 -0.000000021 0.000001092 -0.000002863 15 6 0.000000179 -0.000001010 -0.000001635 16 6 0.000000127 -0.000000781 -0.000000432 17 6 -0.000000238 0.000001980 0.000000366 18 6 0.000000174 -0.000001231 -0.000001488 19 6 0.000000126 -0.000000492 -0.000000442 20 6 -0.000000280 0.000002350 0.000000261 21 6 0.000000093 -0.000001839 0.000003796 22 6 0.000000409 -0.000002773 -0.000001815 23 6 -0.000000159 0.000001088 -0.000000148 24 6 0.000000093 -0.000000437 -0.000001187 25 6 -0.000000329 0.000000239 0.000005172 26 6 0.000000301 -0.000001343 -0.000001247 27 6 -0.000000113 0.000001252 -0.000000794 28 6 0.000000152 -0.000000584 -0.000001111 29 6 -0.000000118 0.000002002 -0.000000400 30 6 -0.000000059 0.000001079 -0.000000612 31 6 -0.000000427 0.000001758 -0.000000173 32 1 0.000000243 -0.000001347 -0.000002140 33 1 0.000000119 -0.000001498 0.000001435 34 1 0.000000274 -0.000002504 0.000000884 35 1 -0.000000155 0.000002073 -0.000002450 36 1 -0.000000069 0.000001578 -0.000002908 37 1 0.000000071 0.000000721 -0.000004104 38 1 -0.000000248 0.000001537 0.000001800 39 1 -0.000000389 0.000002943 0.000000658 40 1 0.000000197 -0.000001467 -0.000000816 41 1 -0.000000462 0.000003565 0.000000537 42 1 0.000000231 -0.000003056 0.000003458 43 1 0.000000544 -0.000003803 -0.000002033 44 1 -0.000000370 0.000001178 0.000006086 45 1 0.000000367 -0.000002658 -0.000001634 46 1 -0.000000226 0.000001943 -0.000000645 47 1 0.000000181 -0.000001341 -0.000001108 48 1 -0.000000414 0.000003278 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001649 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 0.000000025 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.46D-11 DEPred=-4.12D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-9.59087825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47529 0.52471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.864532D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715036 2.562906 2 9 0 -3.569146 -1.141895 1.732312 3 9 0 -7.010467 -1.112030 -1.437629 4 8 0 -0.873477 0.289533 -1.258818 5 7 0 -2.130164 2.040754 0.730045 6 7 0 1.550133 -1.017925 0.230146 7 7 0 -1.822773 2.742868 -0.383027 8 7 0 -3.484074 3.761739 0.750037 9 7 0 8.660244 0.931238 -1.670432 10 6 0 -1.561192 -0.210093 -0.138942 11 6 0 -0.886810 -1.562551 0.256363 12 6 0 -1.437745 0.801625 1.025186 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514190 -0.940384 15 6 0 0.478308 -1.383654 0.866436 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519359 -0.243080 -1.770074 18 6 0 2.652041 -0.968852 1.055481 19 6 0 -5.304213 -1.134359 0.171256 20 6 0 -4.851052 -0.457117 -2.113410 21 6 0 -3.121545 2.659963 1.389444 22 6 0 2.404127 -1.316493 2.361229 23 6 0 -5.722501 -0.899730 -1.130321 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.664999 3.762548 -0.327546 26 6 0 5.114081 -0.524586 1.273153 27 6 0 4.033031 -0.209962 -0.863100 28 6 0 6.325901 -0.140905 0.723254 29 6 0 5.239907 0.175356 -1.424879 30 6 0 6.396337 0.212347 -0.632992 31 6 0 7.644083 0.608551 -1.204829 32 1 0 -1.527239 -2.012060 1.021190 33 1 0 -0.379692 1.026516 1.181836 34 1 0 -1.858872 0.401618 1.947334 35 1 0 -0.152151 -2.101166 -1.710371 36 1 0 -1.796912 -2.678396 -1.369974 37 1 0 -0.404152 -3.480202 -0.623027 38 1 0 -1.071871 1.244845 -1.315711 39 1 0 -2.815573 0.094684 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210965 -0.286985 -3.121830 42 1 0 -3.534983 2.283540 2.314782 43 1 0 3.087242 -1.361427 3.197303 44 1 0 -2.679235 4.528695 -1.090721 45 1 0 5.081674 -0.795683 2.323108 46 1 0 3.134195 -0.240118 -1.468352 47 1 0 7.219915 -0.113437 1.336948 48 1 0 5.293154 0.448464 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130551 4.811445 7 N 5.931091 4.755614 6.548633 2.772548 1.351436 8 N 7.156877 5.001773 6.401168 4.786119 2.189809 9 N 9.352730 12.862135 15.805072 9.564154 11.109735 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260289 9.979988 4.400999 5.659782 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843440 6.110972 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140696 5.872961 23 C 7.497745 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641258 11.141070 5.200820 6.618309 25 C 7.073224 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717244 12.437769 6.551681 7.704221 27 C 4.977127 8.086888 11.095163 4.947717 6.751948 28 C 6.077594 9.996606 13.545154 7.479634 8.732967 29 C 6.294650 9.449996 12.317840 6.116705 7.901984 30 C 6.767109 10.331481 13.496067 7.297110 8.826221 31 C 8.191692 11.722942 14.757047 8.523703 10.066323 32 H 2.767193 2.330722 6.076317 3.305023 4.107748 33 H 3.271521 3.895850 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944504 6.934643 2.537647 5.198429 36 H 4.784303 3.889193 5.444192 3.110256 5.176052 37 H 3.821165 4.586119 7.065070 3.851675 5.940613 38 H 5.208542 4.606882 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867141 3.474773 6.139175 4.881628 2.131632 43 H 2.446142 6.819230 11.113439 6.186274 6.699517 44 H 8.006403 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677879 12.667402 7.033613 7.911626 46 H 4.909591 7.482796 10.182109 4.047946 6.144006 47 H 6.775666 10.845178 14.532696 8.509018 9.614200 48 H 7.118505 9.937711 12.445367 6.287125 8.240355 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613482 10.716018 12.702553 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587515 2.428937 3.609078 10.452394 1.547258 13 C 4.676026 3.424879 4.416610 11.840968 1.535096 14 C 3.026139 5.383525 7.029941 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702750 12.939257 2.577695 17 C 5.504636 3.703807 4.731890 12.236490 2.548745 18 C 1.377602 5.989168 7.753948 6.865817 4.444513 19 C 6.855588 5.240281 5.255442 14.236030 3.867907 20 C 6.839732 4.733350 5.278892 13.589661 3.844831 21 C 6.057673 2.198939 1.324455 12.294791 3.606645 22 C 2.315159 6.471170 7.940737 7.774675 4.816506 23 C 7.399733 5.388399 5.502326 14.508877 4.333005 24 C 2.454786 6.709730 8.604541 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750778 4.127449 26 C 3.746061 7.844688 9.621565 4.833155 6.830241 27 C 2.830684 6.575722 8.653525 4.833759 5.640898 28 C 4.880602 8.714407 10.557792 3.511179 7.934381 29 C 4.216333 7.586766 9.679889 3.511461 6.932326 30 C 5.073882 8.603476 10.589310 2.591980 7.984035 31 C 6.468447 9.739201 11.730302 1.163398 9.302869 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968109 2.734437 4.159939 9.479712 2.160925 34 H 4.072487 3.303534 3.919849 11.136450 2.194391 35 H 2.799427 5.293154 7.178369 9.319623 2.833892 36 H 4.064512 5.510429 6.986866 11.066700 2.768307 37 H 3.257290 6.387228 7.988551 10.135143 3.502384 38 H 3.792717 1.917766 4.052258 9.743625 1.934183 39 H 5.279521 3.546137 4.960089 11.537760 2.710504 40 H 7.586388 6.078181 5.814090 15.073742 4.730559 41 H 7.581718 5.306684 5.862224 14.000037 4.714273 42 H 6.411223 3.228129 2.153158 12.900938 4.016817 43 H 3.359273 7.332956 8.684362 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961050 45 H 4.111163 8.216805 9.829379 5.633541 7.108605 46 H 2.449313 5.886227 8.045968 5.652444 4.880050 47 H 5.847182 9.637790 11.398984 3.494314 8.904798 48 H 4.844582 7.763414 9.920103 3.495027 7.270881 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582771 7.054379 5.333767 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689301 8.338094 6.625602 4.732210 27 C 5.223746 5.875229 7.086116 5.359656 4.123700 28 C 7.366292 7.826476 9.445891 7.697773 5.979906 29 C 6.586619 7.140453 8.356285 6.634320 5.509398 30 C 7.548871 8.029300 9.459578 7.706725 6.310196 31 C 8.923278 9.353601 10.760044 9.011954 7.720580 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626057 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836579 8.595464 6.947039 4.864009 46 H 4.570771 5.310894 6.255393 4.579368 3.716537 47 H 8.305816 8.711464 10.422777 8.680763 6.876344 48 H 7.048975 7.594092 8.615185 6.951263 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827455 4.543665 4.997736 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275881 9.177870 25 C 4.912169 4.342335 7.250506 5.585155 5.076782 26 C 9.127201 9.158427 2.511253 10.494134 10.525077 27 C 8.140902 7.606727 2.482740 9.439731 8.975037 28 C 10.326642 10.156588 3.780623 11.685513 11.535637 29 C 9.462346 8.776047 3.762771 10.744369 10.134178 30 C 10.482941 9.991067 4.273865 11.805224 11.364136 31 C 11.829580 11.210140 5.702428 13.137341 12.573368 32 H 2.737797 3.858625 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102335 4.405328 5.371417 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953095 6.368145 5.533624 45 H 9.240652 9.541346 2.745902 10.611871 10.883766 46 H 7.390986 6.660393 2.670816 8.642610 8.014198 47 H 11.251055 11.180448 4.655795 12.619624 12.559114 48 H 9.810315 8.867546 4.630082 11.036486 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822918 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632904 7.946347 0.000000 26 C 8.830652 3.025702 11.106257 1.403773 9.025289 27 C 8.031088 3.778099 9.783537 1.403212 7.805848 28 C 9.876382 4.409680 12.213744 2.425948 9.857860 29 C 9.165564 4.960027 11.018937 2.426825 8.749835 30 C 10.033502 5.219238 12.179914 2.803774 9.736788 31 C 11.262207 6.624175 13.451619 4.232355 10.816399 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663238 3.871271 34 H 2.646829 4.614800 5.108140 6.064811 4.137726 35 H 6.410499 4.871160 5.727888 4.901401 6.527615 36 H 6.153626 5.781469 4.316403 6.398546 6.582248 37 H 7.009699 4.633988 5.933045 5.355799 7.593166 38 H 3.677171 5.671234 5.124640 5.634723 3.139006 39 H 4.687871 7.285994 3.372942 7.434719 4.277022 40 H 5.057938 8.515104 2.162728 9.989811 6.336211 41 H 5.779426 9.439991 2.145514 9.850578 5.539737 42 H 1.081145 6.945173 5.175633 8.212566 3.150593 43 H 7.615049 1.080595 9.826143 2.948870 8.471598 44 H 3.136721 8.480729 6.223410 8.507923 1.081489 45 H 8.950197 2.727994 11.343156 2.165823 9.370932 46 H 7.464031 4.044412 8.887656 2.147325 7.138167 47 H 10.707021 5.068363 13.198933 3.408810 10.747340 48 H 9.519448 5.902180 11.178833 3.409979 8.883709 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078477 7.520792 8.394485 33 H 5.709273 5.018242 6.821887 6.252945 7.061943 34 H 7.066432 6.556454 8.293565 7.862295 8.651150 35 H 6.254617 4.670147 7.192379 5.859894 7.028214 36 H 7.706286 6.351246 8.763593 7.593665 8.719454 37 H 6.540800 5.517308 7.632626 6.772110 7.738325 38 H 6.935352 5.327414 7.797737 6.402676 7.570092 39 H 8.812974 7.053310 9.703390 8.130292 9.404398 40 H 11.149515 10.261396 12.389637 11.593481 12.598814 41 H 11.224032 9.516262 12.161631 10.597835 11.881629 42 H 9.152971 8.578538 10.278518 9.768736 10.564579 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584328 8.219562 10.304763 9.043010 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381636 3.252017 0.000000 34 H 10.014246 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527124 1.776036 37 H 9.046020 2.473907 4.854753 4.877652 1.774137 38 H 8.739852 4.034339 2.600869 3.460905 3.492482 39 H 10.554821 4.319098 4.530184 4.581185 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438537 41 H 13.028013 5.806059 6.602122 6.116136 5.556533 42 H 11.839120 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667334 5.397666 5.926732 44 H 11.043163 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844874 5.869363 7.053078 6.735441 46 H 4.596605 5.573739 4.579875 6.083540 3.784461 47 H 2.676157 8.956405 7.686194 9.113848 8.220985 48 H 2.676175 8.048882 6.773218 8.408155 6.060879 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357813 4.701334 43 H 6.815379 5.592313 6.667696 8.347307 9.354732 44 H 7.266266 8.338895 3.663047 4.661384 7.154449 45 H 8.031090 6.780902 7.434438 9.307921 11.178510 46 H 5.501881 4.871613 4.463116 6.051667 9.516056 47 H 9.757542 8.561718 8.811086 10.753988 13.285803 48 H 7.827130 7.163644 6.518292 8.116588 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610420 0.000000 44 H 5.807394 4.167790 9.291553 0.000000 45 H 11.655236 9.150325 2.249898 10.011740 0.000000 46 H 8.507519 8.072106 4.798737 7.528622 4.298429 47 H 13.207482 11.062074 4.700785 11.199828 2.451540 48 H 10.549776 10.209345 6.348170 9.061966 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362943161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3390 3175. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000003134 -0.000002101 2 9 0.000000310 -0.000002327 -0.000000765 3 9 -0.000000174 0.000001407 -0.000000208 4 8 -0.000000199 0.000001487 0.000000605 5 7 -0.000000008 -0.000001053 0.000003009 6 7 0.000000059 -0.000000223 -0.000001354 7 7 -0.000000186 0.000000328 0.000003747 8 7 -0.000000041 -0.000001140 0.000005236 9 7 -0.000000312 0.000002450 -0.000000025 10 6 -0.000000030 0.000000058 0.000000094 11 6 0.000000111 -0.000000380 -0.000001667 12 6 0.000000113 -0.000001352 0.000001307 13 6 -0.000000063 0.000000409 0.000000020 14 6 -0.000000024 0.000001096 -0.000002850 15 6 0.000000226 -0.000001076 -0.000001682 16 6 0.000000128 -0.000000778 -0.000000422 17 6 -0.000000236 0.000001981 0.000000365 18 6 0.000000191 -0.000001188 -0.000001487 19 6 0.000000084 -0.000000488 -0.000000486 20 6 -0.000000297 0.000002345 0.000000265 21 6 0.000000105 -0.000001868 0.000003819 22 6 0.000000418 -0.000002832 -0.000001861 23 6 -0.000000125 0.000001086 -0.000000114 24 6 0.000000087 -0.000000443 -0.000001176 25 6 -0.000000287 0.000000321 0.000005177 26 6 0.000000234 -0.000001345 -0.000001284 27 6 -0.000000122 0.000001235 -0.000000759 28 6 0.000000118 -0.000000604 -0.000001025 29 6 -0.000000218 0.000001981 -0.000000443 30 6 -0.000000121 0.000001057 -0.000000564 31 6 -0.000000175 0.000001835 -0.000000298 32 1 0.000000250 -0.000001355 -0.000002136 33 1 0.000000128 -0.000001497 0.000001435 34 1 0.000000273 -0.000002509 0.000000886 35 1 -0.000000154 0.000002073 -0.000002451 36 1 -0.000000078 0.000001573 -0.000002914 37 1 0.000000074 0.000000721 -0.000004110 38 1 -0.000000261 0.000001541 0.000001806 39 1 -0.000000386 0.000002942 0.000000647 40 1 0.000000209 -0.000001463 -0.000000813 41 1 -0.000000456 0.000003566 0.000000539 42 1 0.000000239 -0.000003047 0.000003460 43 1 0.000000548 -0.000003815 -0.000002017 44 1 -0.000000378 0.000001180 0.000006089 45 1 0.000000378 -0.000002634 -0.000001616 46 1 -0.000000213 0.000001924 -0.000000648 47 1 0.000000198 -0.000001313 -0.000001100 48 1 -0.000000395 0.000003268 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000010 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= -6.82D-12 DEPred=-2.86D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.07194782D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71112 0.28888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 -0.00000 0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 -0.00000 0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 -0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 -0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 -0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09190 -0.00000 -0.00000 0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 0.00000 2.09501 A83 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 -0.00000 -0.00000 -0.00000 0.00707 D2 3.12089 0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D5 -2.80442 0.00000 -0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 -0.00000 -0.00000 -0.00000 -0.00000 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-3.14031 0.00000 -0.00000 0.00000 0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00000 0.00000 0.00000 1.24704 D32 -2.98836 -0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00000 0.00000 0.00000 -0.82308 D35 1.22470 0.00000 0.00000 0.00000 0.00000 1.22470 D36 1.17225 -0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93995 0.00000 0.00000 0.00000 0.00000 -2.93995 D38 -0.89216 -0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.277448D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715044 2.562903 2 9 0 -3.569145 -1.141892 1.732314 3 9 0 -7.010469 -1.112026 -1.437624 4 8 0 -0.873477 0.289530 -1.258821 5 7 0 -2.130160 2.040754 0.730042 6 7 0 1.550132 -1.017927 0.230146 7 7 0 -1.822771 2.742866 -0.383030 8 7 0 -3.484067 3.761741 0.750036 9 7 0 8.660241 0.931249 -1.670427 10 6 0 -1.561191 -0.210095 -0.138944 11 6 0 -0.886811 -1.562553 0.256361 12 6 0 -1.437742 0.801624 1.025184 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805408 -2.514193 -0.940386 15 6 0 0.478307 -1.383658 0.866434 16 6 0 -3.968969 -0.907077 0.462166 17 6 0 -3.519361 -0.243081 -1.770074 18 6 0 2.652041 -0.968856 1.055480 19 6 0 -5.304214 -1.134355 0.171260 20 6 0 -4.851054 -0.457117 -2.113408 21 6 0 -3.121539 2.659964 1.389443 22 6 0 2.404127 -1.316501 2.361227 23 6 0 -5.722503 -0.899727 -1.130318 24 6 0 3.948666 -0.565586 0.491677 25 6 0 -2.664995 3.762548 -0.327549 26 6 0 5.114079 -0.524584 1.273155 27 6 0 4.033030 -0.209963 -0.863099 28 6 0 6.325898 -0.140900 0.723256 29 6 0 5.239906 0.175358 -1.424878 30 6 0 6.396336 0.212351 -0.632989 31 6 0 7.644081 0.608559 -1.204825 32 1 0 -1.527241 -2.012062 1.021188 33 1 0 -0.379688 1.026513 1.181831 34 1 0 -1.858868 0.401618 1.947332 35 1 0 -0.152153 -2.101169 -1.710373 36 1 0 -1.796914 -2.678397 -1.369976 37 1 0 -0.404155 -3.480205 -0.623029 38 1 0 -1.071871 1.244841 -1.315714 39 1 0 -2.815575 0.094681 -2.522317 40 1 0 -5.989142 -1.481717 0.935496 41 1 0 -5.210967 -0.286986 -3.121827 42 1 0 -3.534975 2.283543 2.314783 43 1 0 3.087242 -1.361437 3.197301 44 1 0 -2.679232 4.528693 -1.090725 45 1 0 5.081671 -0.795680 2.323110 46 1 0 3.134195 -0.240122 -1.468353 47 1 0 7.219912 -0.113429 1.336952 48 1 0 5.293153 0.448465 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076302 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130550 4.811442 7 N 5.931095 4.755612 6.548631 2.772548 1.351436 8 N 7.156880 5.001772 6.401169 4.786119 2.189809 9 N 9.352730 12.862132 15.805073 9.564152 11.109726 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536646 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140698 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641256 11.141070 5.200820 6.618304 25 C 7.073227 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717240 12.437768 6.551680 7.704215 27 C 4.977127 8.086886 11.095164 4.947717 6.751943 28 C 6.077594 9.996603 13.545154 7.479633 8.732960 29 C 6.294650 9.449994 12.317841 6.116704 7.901978 30 C 6.767109 10.331478 13.496067 7.297109 8.826213 31 C 8.191692 11.722939 14.757047 8.523702 10.066314 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596874 2.072908 34 H 3.416539 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944506 6.934645 2.537647 5.198429 36 H 4.784301 3.889196 5.444194 3.110254 5.176052 37 H 3.821162 4.586121 7.065071 3.851675 5.940613 38 H 5.208546 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867142 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186276 6.699519 44 H 8.006407 6.396642 7.120229 4.610804 3.131536 45 H 4.433271 8.677875 12.667401 7.033612 7.911620 46 H 4.909591 7.482795 10.182110 4.047947 6.144002 47 H 6.775666 10.845174 14.532695 8.509016 9.614192 48 H 7.118505 9.937709 12.445369 6.287124 8.240349 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613482 10.716010 12.702541 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587512 2.428937 3.609078 10.452386 1.547258 13 C 4.676025 3.424878 4.416610 11.840966 1.535096 14 C 3.026140 5.383524 7.029942 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525087 4.317708 4.702750 12.939255 2.577695 17 C 5.504636 3.703807 4.731892 12.236489 2.548745 18 C 1.377602 5.989167 7.753945 6.865817 4.444512 19 C 6.855587 5.240279 5.255442 14.236029 3.867907 20 C 6.839732 4.733349 5.278894 13.589661 3.844831 21 C 6.057669 2.198939 1.324455 12.294779 3.606645 22 C 2.315159 6.471172 7.940737 7.774675 4.816507 23 C 7.399733 5.388398 5.502327 14.508877 4.333005 24 C 2.454786 6.709727 8.604535 5.395753 5.557210 25 C 6.397753 1.323696 1.353540 11.750767 4.127450 26 C 3.746061 7.844683 9.621557 4.833155 6.830239 27 C 2.830684 6.575718 8.653519 4.833759 5.640897 28 C 4.880602 8.714401 10.557782 3.511179 7.934378 29 C 4.216333 7.586761 9.679881 3.511461 6.932325 30 C 5.073882 8.603470 10.589301 2.591980 7.984032 31 C 6.468447 9.739193 11.730291 1.163398 9.302867 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968105 2.734437 4.159938 9.479703 2.160925 34 H 4.072483 3.303534 3.919849 11.136443 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833892 36 H 4.064513 5.510428 6.986867 11.066703 2.768307 37 H 3.257293 6.387228 7.988551 10.135149 3.502384 38 H 3.792716 1.917766 4.052259 9.743621 1.934183 39 H 5.279521 3.546137 4.960091 11.537760 2.710504 40 H 7.586387 6.078179 5.814090 15.073741 4.730559 41 H 7.581719 5.306683 5.862226 14.000038 4.714273 42 H 6.411219 3.228129 2.153158 12.900925 4.016818 43 H 3.359273 7.332960 8.684363 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910554 4.961049 45 H 4.111163 8.216801 9.829370 5.633541 7.108603 46 H 2.449313 5.886225 8.045965 5.652444 4.880049 47 H 5.847182 9.637783 11.398973 3.494314 8.904796 48 H 4.844582 7.763409 9.920095 3.495027 7.270879 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582766 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689296 8.338092 6.625604 4.732210 27 C 5.223746 5.875225 7.086116 5.359657 4.123700 28 C 7.366292 7.826469 9.445889 7.697776 5.979906 29 C 6.586620 7.140448 8.356284 6.634322 5.509398 30 C 7.548871 8.029293 9.459576 7.706727 6.310197 31 C 8.923279 9.353594 10.760042 9.011957 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836573 8.595463 6.947042 4.864009 46 H 4.570771 5.310891 6.255393 4.579369 3.716537 47 H 8.305817 8.711458 10.422775 8.680766 6.876344 48 H 7.048975 7.594086 8.615185 6.951265 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827451 4.543666 4.997738 22 C 6.662613 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275880 9.177870 25 C 4.912168 4.342336 7.250504 5.585154 5.076782 26 C 9.127199 9.158426 2.511253 10.494133 10.525077 27 C 8.140902 7.606728 2.482740 9.439731 8.975038 28 C 10.326639 10.156587 3.780624 11.685511 11.535637 29 C 9.462345 8.776047 3.762771 10.744369 10.134179 30 C 10.482939 9.991067 4.273865 11.805223 11.364137 31 C 11.829579 11.210139 5.702428 13.137340 12.573368 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102331 4.405330 5.371420 43 H 7.581393 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892562 7.953094 6.368144 5.533624 45 H 9.240649 9.541345 2.745902 10.611869 10.883765 46 H 7.390986 6.660394 2.670816 8.642611 8.014199 47 H 11.251052 11.180447 4.655795 12.619622 12.559113 48 H 9.810314 8.867546 4.630082 11.036486 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822912 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632903 7.946343 0.000000 26 C 8.830644 3.025702 11.106256 1.403773 9.025283 27 C 8.031083 3.778099 9.783537 1.403212 7.805843 28 C 9.876372 4.409680 12.213744 2.425948 9.857852 29 C 9.165557 4.960028 11.018937 2.426825 8.749829 30 C 10.033493 5.219238 12.179914 2.803774 9.736780 31 C 11.262196 6.624175 13.451618 4.232355 10.816390 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824959 6.132056 4.663233 3.871271 34 H 2.646829 4.614799 5.108141 6.064806 4.137726 35 H 6.410500 4.871160 5.727891 4.901403 6.527615 36 H 6.153627 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633988 5.933046 5.355802 7.593166 38 H 3.677171 5.671237 5.124639 5.634722 3.139006 39 H 4.687874 7.285995 3.372942 7.434720 4.277023 40 H 5.057938 8.515102 2.162728 9.989809 6.336209 41 H 5.779428 9.439992 2.145514 9.850579 5.539737 42 H 1.081145 6.945171 5.175636 8.212559 3.150593 43 H 7.615049 1.080595 9.826142 2.948870 8.471600 44 H 3.136721 8.480731 6.223408 8.507920 1.081489 45 H 8.950188 2.727994 11.343155 2.165823 9.370926 46 H 7.464027 4.044412 8.887657 2.147325 7.138165 47 H 10.707010 5.068363 13.198931 3.408810 10.747331 48 H 9.519441 5.902180 11.178833 3.409979 8.883703 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709266 5.018237 6.821879 6.252938 7.061935 34 H 7.066425 6.556449 8.293557 7.862289 8.651143 35 H 6.254619 4.670148 7.192382 5.859896 7.028217 36 H 7.706288 6.351247 8.763595 7.593667 8.719456 37 H 6.540804 5.517311 7.632631 6.772114 7.738329 38 H 6.935350 5.327413 7.797735 6.402674 7.570089 39 H 8.812974 7.053311 9.703390 8.130292 9.404398 40 H 11.149513 10.261395 12.389635 11.593480 12.598812 41 H 11.224032 9.516263 12.161631 10.597837 11.881630 42 H 9.152961 8.578532 10.278507 9.768727 10.564569 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584322 8.219558 10.304756 9.043004 10.060132 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381628 3.252018 0.000000 34 H 10.014238 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266030 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046025 2.473907 4.854753 4.877653 1.774137 38 H 8.739849 4.034339 2.600869 3.460905 3.492481 39 H 10.554821 4.319097 4.530184 4.581186 3.546101 40 H 13.957614 4.494127 6.149624 4.650798 6.438539 41 H 13.028014 5.806058 6.602122 6.116136 5.556534 42 H 11.839109 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667336 5.397665 5.926731 44 H 11.043154 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869357 7.053072 6.735443 46 H 4.596605 5.573739 4.579870 6.083536 3.784462 47 H 2.676157 8.956405 7.686186 9.113841 8.220988 48 H 2.676175 8.048882 6.773211 8.408149 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357816 4.701335 43 H 6.815378 5.592311 6.667699 8.347308 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154446 45 H 8.031092 6.780906 7.434436 9.307921 11.178507 46 H 5.501882 4.871615 4.463116 6.051669 9.516056 47 H 9.757544 8.561723 8.811083 10.753988 13.285800 48 H 7.827132 7.163647 6.518290 8.116589 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807394 4.167790 9.291556 0.000000 45 H 11.655235 9.150315 2.249897 10.011735 0.000000 46 H 8.507521 8.072101 4.798737 7.528621 4.298429 47 H 13.207482 11.062062 4.700785 11.199820 2.451540 48 H 10.549778 10.209338 6.348170 9.061960 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363973547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000003151 -0.000002099 2 9 0.000000308 -0.000002329 -0.000000774 3 9 -0.000000172 0.000001403 -0.000000208 4 8 -0.000000202 0.000001484 0.000000606 5 7 -0.000000007 -0.000001040 0.000002964 6 7 0.000000087 -0.000000245 -0.000001361 7 7 -0.000000151 0.000000343 0.000003762 8 7 -0.000000051 -0.000001124 0.000005252 9 7 -0.000000324 0.000002439 -0.000000023 10 6 -0.000000027 0.000000083 0.000000073 11 6 0.000000115 -0.000000392 -0.000001663 12 6 0.000000114 -0.000001337 0.000001309 13 6 -0.000000068 0.000000409 0.000000015 14 6 -0.000000022 0.000001092 -0.000002857 15 6 0.000000208 -0.000001055 -0.000001674 16 6 0.000000133 -0.000000780 -0.000000405 17 6 -0.000000242 0.000001984 0.000000358 18 6 0.000000186 -0.000001196 -0.000001499 19 6 0.000000095 -0.000000495 -0.000000469 20 6 -0.000000285 0.000002349 0.000000266 21 6 0.000000080 -0.000001874 0.000003836 22 6 0.000000422 -0.000002806 -0.000001853 23 6 -0.000000136 0.000001087 -0.000000137 24 6 0.000000097 -0.000000436 -0.000001173 25 6 -0.000000287 0.000000272 0.000005179 26 6 0.000000216 -0.000001348 -0.000001283 27 6 -0.000000136 0.000001227 -0.000000733 28 6 0.000000112 -0.000000625 -0.000000960 29 6 -0.000000263 0.000001984 -0.000000478 30 6 -0.000000159 0.000001043 -0.000000561 31 6 -0.000000089 0.000001868 -0.000000334 32 1 0.000000246 -0.000001352 -0.000002134 33 1 0.000000128 -0.000001501 0.000001437 34 1 0.000000271 -0.000002513 0.000000891 35 1 -0.000000155 0.000002074 -0.000002449 36 1 -0.000000075 0.000001575 -0.000002911 37 1 0.000000073 0.000000723 -0.000004107 38 1 -0.000000261 0.000001538 0.000001810 39 1 -0.000000387 0.000002947 0.000000655 40 1 0.000000205 -0.000001468 -0.000000814 41 1 -0.000000458 0.000003566 0.000000543 42 1 0.000000232 -0.000003049 0.000003454 43 1 0.000000546 -0.000003806 -0.000002024 44 1 -0.000000374 0.000001184 0.000006088 45 1 0.000000377 -0.000002643 -0.000001634 46 1 -0.000000207 0.000001938 -0.000000648 47 1 0.000000217 -0.000001324 -0.000001106 48 1 -0.000000387 0.000003279 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000011 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 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.66834526D-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= 5.36437101D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 -0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 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-0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.239013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715037 2.562909 2 9 0 -3.569146 -1.141889 1.732315 3 9 0 -7.010467 -1.112032 -1.437627 4 8 0 -0.873476 0.289528 -1.258820 5 7 0 -2.130161 2.040756 0.730038 6 7 0 1.550132 -1.017925 0.230150 7 7 0 -1.822770 2.742866 -0.383036 8 7 0 -3.484071 3.761741 0.750023 9 7 0 8.660238 0.931251 -1.670431 10 6 0 -1.561191 -0.210094 -0.138942 11 6 0 -0.886810 -1.562552 0.256367 12 6 0 -1.437743 0.801627 1.025183 13 6 0 -3.038172 -0.457747 -0.476158 14 6 0 -0.805408 -2.514195 -0.940377 15 6 0 0.478307 -1.383654 0.866440 16 6 0 -3.968969 -0.907077 0.462167 17 6 0 -3.519358 -0.243085 -1.770074 18 6 0 2.652041 -0.968854 1.055484 19 6 0 -5.304213 -1.134357 0.171259 20 6 0 -4.851051 -0.457122 -2.113409 21 6 0 -3.121543 2.659967 1.389434 22 6 0 2.404128 -1.316496 2.361231 23 6 0 -5.722501 -0.899731 -1.130319 24 6 0 3.948666 -0.565585 0.491678 25 6 0 -2.664995 3.762547 -0.327560 26 6 0 5.114087 -0.524615 1.273147 27 6 0 4.033022 -0.209932 -0.863090 28 6 0 6.325905 -0.140931 0.723247 29 6 0 5.239897 0.175390 -1.424870 30 6 0 6.396334 0.212352 -0.632991 31 6 0 7.644079 0.608560 -1.204828 32 1 0 -1.527240 -2.012058 1.021196 33 1 0 -0.379690 1.026517 1.181832 34 1 0 -1.858871 0.401623 1.947332 35 1 0 -0.152153 -2.101173 -1.710365 36 1 0 -1.796914 -2.678402 -1.369966 37 1 0 -0.404153 -3.480206 -0.623017 38 1 0 -1.071869 1.244839 -1.315715 39 1 0 -2.815572 0.094676 -2.522317 40 1 0 -5.989142 -1.481717 0.935495 41 1 0 -5.210963 -0.286994 -3.121830 42 1 0 -3.534981 2.283547 2.314773 43 1 0 3.087244 -1.361429 3.197305 44 1 0 -2.679231 4.528691 -1.090737 45 1 0 5.081685 -0.795739 2.323095 46 1 0 3.134182 -0.240067 -1.468336 47 1 0 7.219925 -0.113485 1.336935 48 1 0 5.293138 0.448521 -2.473442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076304 3.633796 6.201308 2.932850 0.000000 6 N 2.562360 5.336561 8.722051 3.130549 4.811442 7 N 5.931096 4.755614 6.548633 2.772548 1.351436 8 N 7.156883 5.001772 6.401167 4.786118 2.189809 9 N 9.352730 12.862132 15.805069 9.564148 11.109724 10 C 3.861733 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672955 2.969877 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919231 14 C 3.916037 4.082249 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260289 9.979988 4.400999 5.659782 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959654 3.843439 6.110971 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140697 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641257 11.141068 5.200818 6.618306 25 C 7.073229 5.395745 6.623963 4.017294 2.090244 26 C 4.702503 8.717247 12.437771 6.551686 7.704234 27 C 4.977126 8.086881 11.095158 4.947705 6.751925 28 C 6.077595 9.996609 13.545155 7.479637 8.732976 29 C 6.294649 9.449989 12.317834 6.116693 7.901961 30 C 6.767109 10.331478 13.496064 7.297106 8.826213 31 C 8.191692 11.722939 14.757043 8.523698 10.066313 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271526 3.895851 7.443262 2.596874 2.072908 34 H 3.416542 2.313808 6.347286 3.356036 2.059651 35 H 4.384792 4.944504 6.934642 2.537647 5.198429 36 H 4.784301 3.889193 5.444192 3.110257 5.176052 37 H 3.821161 4.586120 7.065070 3.851675 5.940613 38 H 5.208546 4.606881 6.390355 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851600 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454048 42 H 5.867146 3.474772 6.139174 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186276 6.699521 44 H 8.006408 6.396644 7.120231 4.610803 3.131536 45 H 4.433272 8.677887 12.667407 7.033623 7.911654 46 H 4.909590 7.482784 10.182100 4.047924 6.143965 47 H 6.775666 10.845183 14.532698 8.509024 9.614218 48 H 7.118504 9.937700 12.445358 6.287107 8.240319 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716006 12.702540 0.000000 10 C 3.235607 2.974555 4.501467 10.398353 0.000000 11 C 2.497197 4.452132 5.944540 10.053743 1.562114 12 C 3.587513 2.428937 3.609078 10.452386 1.547258 13 C 4.676025 3.424879 4.416608 11.840963 1.535096 14 C 3.026140 5.383525 7.029940 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525087 4.317710 4.702749 12.939254 2.577695 17 C 5.504635 3.703808 4.731888 12.236485 2.548745 18 C 1.377602 5.989168 7.753948 6.865817 4.444513 19 C 6.855587 5.240281 5.255441 14.236027 3.867906 20 C 6.839731 4.733350 5.278891 13.589656 3.844831 21 C 6.057671 2.198939 1.324455 12.294779 3.606644 22 C 2.315159 6.471174 7.940742 7.774675 4.816508 23 C 7.399732 5.388400 5.502325 14.508873 4.333005 24 C 2.454786 6.709727 8.604538 5.395753 5.557210 25 C 6.397753 1.323696 1.353540 11.750764 4.127449 26 C 3.746061 7.844702 9.621582 4.833155 6.830245 27 C 2.830684 6.575695 8.653498 4.833759 5.640888 28 C 4.880602 8.714416 10.557803 3.511179 7.934383 29 C 4.216332 7.586739 9.679861 3.511461 6.932316 30 C 5.073881 8.603467 10.589301 2.591980 7.984031 31 C 6.468447 9.739190 11.730291 1.163398 9.302865 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968106 2.734437 4.159939 9.479703 2.160925 34 H 4.072485 3.303534 3.919849 11.136443 2.194391 35 H 2.799428 5.293154 7.178367 9.319626 2.833891 36 H 4.064513 5.510430 6.986865 11.066702 2.768307 37 H 3.257292 6.387228 7.988550 10.135148 3.502384 38 H 3.792715 1.917766 4.052257 9.743617 1.934183 39 H 5.279520 3.546137 4.960087 11.537755 2.710504 40 H 7.586387 6.078181 5.814089 15.073739 4.730559 41 H 7.581717 5.306684 5.862223 14.000032 4.714273 42 H 6.411221 3.228129 2.153158 12.900928 4.016816 43 H 3.359273 7.332960 8.684368 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910549 4.961049 45 H 4.111162 8.216834 9.829413 5.633541 7.108615 46 H 2.449312 5.886181 8.045922 5.652445 4.880032 47 H 5.847182 9.637809 11.399008 3.494314 8.904804 48 H 4.844581 7.763373 9.920058 3.495027 7.270866 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456665 5.914870 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835177 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439055 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582768 7.054378 5.333767 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174295 6.689311 8.338097 6.625596 4.732210 27 C 5.223746 5.875211 7.086108 5.359664 4.123700 28 C 7.366292 7.826482 9.445893 7.697769 5.979906 29 C 6.586619 7.140436 8.356276 6.634328 5.509398 30 C 7.548870 8.029294 9.459574 7.706726 6.310196 31 C 8.923278 9.353594 10.760040 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190730 3.543053 1.090968 2.748134 36 H 2.172180 4.239852 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147964 5.092832 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943452 6.408190 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362571 6.836600 8.595472 6.947028 4.864009 46 H 4.570771 5.310863 6.255378 4.579384 3.716536 47 H 8.305816 8.711477 10.422782 8.680755 6.876344 48 H 7.048974 7.594065 8.615173 6.951276 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781766 4.309113 6.827455 4.543664 4.997735 22 C 6.662614 7.301205 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925050 7.809668 1.470285 9.275879 9.177868 25 C 4.912169 4.342335 7.250506 5.585155 5.076781 26 C 9.127204 9.158429 2.511253 10.494137 10.525079 27 C 8.140895 7.606719 2.482740 9.439725 8.975030 28 C 10.326644 10.156589 3.780623 11.685514 11.535638 29 C 9.462339 8.776038 3.762771 10.744363 10.134170 30 C 10.482938 9.991063 4.273865 11.805221 11.364133 31 C 11.829577 11.210135 5.702428 13.137338 12.573364 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169419 5.116660 35 H 4.551246 3.846314 4.098240 5.569468 4.994496 36 H 3.348451 3.009596 5.347762 4.130447 3.848967 37 H 4.528413 4.636723 4.297043 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714913 4.803134 7.102336 4.405327 5.371416 43 H 7.581395 8.341028 2.220567 8.923288 9.593643 44 H 5.798491 4.892561 7.953095 6.368145 5.533624 45 H 9.240659 9.541353 2.745902 10.611878 10.883772 46 H 7.390973 6.660379 2.670816 8.642600 8.014186 47 H 11.251059 11.180452 4.655795 12.619628 12.559117 48 H 9.810304 8.867533 4.630082 11.036476 10.190898 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822915 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632904 7.946344 0.000000 26 C 8.830667 3.025703 11.106259 1.403773 9.025305 27 C 8.031064 3.778098 9.783530 1.403212 7.805820 28 C 9.876392 4.409680 12.213746 2.425948 9.857871 29 C 9.165539 4.960027 11.018930 2.426825 8.749806 30 C 10.033494 5.219238 12.179911 2.803774 9.736778 31 C 11.262197 6.624176 13.451615 4.232355 10.816387 32 H 4.950274 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663235 3.871271 34 H 2.646829 4.614803 5.108141 6.064809 4.137726 35 H 6.410498 4.871159 5.727887 4.901402 6.527614 36 H 6.153625 5.781468 4.316403 6.398547 6.582248 37 H 7.009699 4.633985 5.933045 5.355800 7.593166 38 H 3.677170 5.671237 5.124639 5.634721 3.139005 39 H 4.687870 7.285995 3.372942 7.434718 4.277021 40 H 5.057937 8.515105 2.162728 9.989810 6.336211 41 H 5.779425 9.439992 2.145514 9.850576 5.539737 42 H 1.081145 6.945178 5.175632 8.212564 3.150593 43 H 7.615054 1.080595 9.826144 2.948870 8.471603 44 H 3.136721 8.480733 6.223409 8.507920 1.081489 45 H 8.950228 2.727995 11.343162 2.165823 9.370965 46 H 7.463989 4.044411 8.887645 2.147325 7.138119 47 H 10.707042 5.068364 13.198936 3.408810 10.747362 48 H 9.519410 5.902180 11.178822 3.409979 8.883663 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709284 5.018221 6.821894 6.252925 7.061936 34 H 7.066441 6.556438 8.293570 7.862280 8.651145 35 H 6.254611 4.670156 7.192375 5.859902 7.028216 36 H 7.706281 6.351253 8.763589 7.593672 8.719456 37 H 6.540790 5.517323 7.632619 6.772123 7.738328 38 H 6.935361 5.327396 7.797743 6.402658 7.570086 39 H 8.812977 7.053302 9.703391 8.130282 9.404394 40 H 11.149518 10.261390 12.389639 11.593474 12.598811 41 H 11.224034 9.516255 12.161632 10.597828 11.881625 42 H 9.152985 8.578516 10.278528 9.768713 10.564572 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584344 8.219533 10.304775 9.042979 10.060129 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381628 3.252017 0.000000 34 H 10.014239 2.606447 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716632 4.527125 1.776036 37 H 9.046024 2.473907 4.854753 4.877653 1.774137 38 H 8.739845 4.034339 2.600869 3.460905 3.492481 39 H 10.554816 4.319098 4.530184 4.581185 3.546099 40 H 13.957613 4.494126 6.149624 4.650798 6.438536 41 H 13.028009 5.806059 6.602122 6.116136 5.556531 42 H 11.839111 4.914936 3.580439 2.546762 6.846243 43 H 6.635087 5.143174 4.667338 5.397669 5.926731 44 H 11.043150 6.969127 4.766307 5.189946 7.122160 45 H 4.580847 6.844872 5.869388 7.053098 6.735430 46 H 4.596605 5.573740 4.579838 6.083513 3.784480 47 H 2.676157 8.956404 7.686208 9.113860 8.220978 48 H 2.676175 8.048882 6.773188 8.408132 6.060893 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171047 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420211 7.187040 4.508468 5.357812 4.701333 43 H 6.815378 5.592309 6.667699 8.347308 9.354733 44 H 7.266267 8.338895 3.663046 4.661383 7.154448 45 H 8.031080 6.780882 7.434456 9.307928 11.178516 46 H 5.501896 4.871640 4.463082 6.051652 9.516046 47 H 9.757535 8.561705 8.811098 10.753993 13.285807 48 H 7.827142 7.163665 6.518264 8.116574 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242856 0.000000 43 H 10.485519 7.610426 0.000000 44 H 5.807394 4.167790 9.291558 0.000000 45 H 11.655241 9.150356 2.249899 10.011774 0.000000 46 H 8.507507 8.072068 4.798736 7.528572 4.298429 47 H 13.207485 11.062094 4.700787 11.199851 2.451540 48 H 10.549765 10.209310 6.348170 9.061916 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364765634 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3030 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000003215 -0.000002136 2 9 0.000000322 -0.000002326 -0.000000734 3 9 -0.000000128 0.000001409 -0.000000190 4 8 -0.000000194 0.000001444 0.000000571 5 7 -0.000000024 -0.000001040 0.000002926 6 7 0.000000131 -0.000000240 -0.000001390 7 7 -0.000000115 0.000000429 0.000003724 8 7 -0.000000027 -0.000001061 0.000005346 9 7 -0.000000244 0.000002465 -0.000000065 10 6 0.000000026 0.000000096 0.000000093 11 6 0.000000095 -0.000000372 -0.000001654 12 6 0.000000123 -0.000001363 0.000001330 13 6 -0.000000032 0.000000422 -0.000000018 14 6 -0.000000010 0.000001082 -0.000002885 15 6 0.000000162 -0.000001036 -0.000001604 16 6 0.000000036 -0.000000814 -0.000000371 17 6 -0.000000302 0.000001983 0.000000286 18 6 0.000000196 -0.000001252 -0.000001472 19 6 0.000000097 -0.000000488 -0.000000480 20 6 -0.000000317 0.000002331 0.000000312 21 6 0.000000012 -0.000001875 0.000003885 22 6 0.000000407 -0.000002751 -0.000001856 23 6 -0.000000128 0.000001112 -0.000000184 24 6 0.000000120 -0.000000441 -0.000001166 25 6 -0.000000273 0.000000127 0.000005120 26 6 0.000000223 -0.000001341 -0.000001294 27 6 -0.000000107 0.000001247 -0.000000790 28 6 0.000000112 -0.000000614 -0.000000972 29 6 -0.000000211 0.000001975 -0.000000447 30 6 -0.000000066 0.000001088 -0.000000642 31 6 -0.000000358 0.000001786 -0.000000198 32 1 0.000000254 -0.000001353 -0.000002140 33 1 0.000000123 -0.000001490 0.000001443 34 1 0.000000268 -0.000002514 0.000000889 35 1 -0.000000155 0.000002076 -0.000002448 36 1 -0.000000076 0.000001582 -0.000002905 37 1 0.000000066 0.000000730 -0.000004102 38 1 -0.000000254 0.000001566 0.000001818 39 1 -0.000000372 0.000002940 0.000000663 40 1 0.000000208 -0.000001465 -0.000000812 41 1 -0.000000456 0.000003567 0.000000544 42 1 0.000000237 -0.000003040 0.000003444 43 1 0.000000532 -0.000003804 -0.000002028 44 1 -0.000000379 0.000001181 0.000006093 45 1 0.000000402 -0.000002623 -0.000001631 46 1 -0.000000197 0.000001929 -0.000000644 47 1 0.000000199 -0.000001318 -0.000001101 48 1 -0.000000400 0.000003273 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000020 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= 1.59D-11 DEPred=-1.24D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.96540243D-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= 5.36437095D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 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-0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000041 0.000004 NO Predicted change in Energy=-5.036175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715035 2.562900 2 9 0 -3.569146 -1.141906 1.732307 3 9 0 -7.010468 -1.112027 -1.437632 4 8 0 -0.873479 0.289541 -1.258816 5 7 0 -2.130168 2.040751 0.730056 6 7 0 1.550134 -1.017926 0.230140 7 7 0 -1.822776 2.742871 -0.383012 8 7 0 -3.484075 3.761739 0.750059 9 7 0 8.660251 0.931223 -1.670433 10 6 0 -1.561193 -0.210091 -0.138943 11 6 0 -0.886809 -1.562550 0.256356 12 6 0 -1.437748 0.801621 1.025191 13 6 0 -3.038174 -0.457744 -0.476161 14 6 0 -0.805405 -2.514184 -0.940396 15 6 0 0.478308 -1.383654 0.866430 16 6 0 -3.968969 -0.907084 0.462161 17 6 0 -3.519361 -0.243072 -1.770075 18 6 0 2.652041 -0.968851 1.055477 19 6 0 -5.304213 -1.134363 0.171252 20 6 0 -4.851054 -0.457108 -2.113411 21 6 0 -3.121548 2.659957 1.389459 22 6 0 2.404126 -1.316489 2.361225 23 6 0 -5.722502 -0.899727 -1.130324 24 6 0 3.948668 -0.565585 0.491673 25 6 0 -2.665001 3.762552 -0.327525 26 6 0 5.114072 -0.524542 1.273163 27 6 0 4.033043 -0.210009 -0.863115 28 6 0 6.325893 -0.140865 0.723264 29 6 0 5.239921 0.175305 -1.424893 30 6 0 6.396342 0.212339 -0.632994 31 6 0 7.644089 0.608538 -1.204830 32 1 0 -1.527238 -2.012064 1.021181 33 1 0 -0.379695 1.026512 1.181842 34 1 0 -1.858875 0.401609 1.947336 35 1 0 -0.152149 -2.101156 -1.710380 36 1 0 -1.796911 -2.678387 -1.369987 37 1 0 -0.404151 -3.480197 -0.623042 38 1 0 -1.071872 1.244853 -1.315704 39 1 0 -2.815576 0.094697 -2.522314 40 1 0 -5.989142 -1.481732 0.935485 41 1 0 -5.210967 -0.286972 -3.121830 42 1 0 -3.534985 2.283530 2.314795 43 1 0 3.087240 -1.361423 3.197299 44 1 0 -2.679237 4.528702 -1.090696 45 1 0 5.081655 -0.795598 2.323128 46 1 0 3.134215 -0.240198 -1.468377 47 1 0 7.219900 -0.113362 1.336969 48 1 0 5.293177 0.448376 -2.473480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076291 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336563 8.722054 3.130553 4.811449 7 N 5.931083 4.755615 6.548634 2.772549 1.351436 8 N 7.156868 5.001778 6.401175 4.786120 2.189809 9 N 9.352730 12.862140 15.805078 9.564161 11.109749 10 C 3.861727 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090356 6.369596 2.392941 3.841109 12 C 3.672944 2.969877 6.386138 2.407762 1.449826 13 C 5.017730 2.372201 4.139037 2.420102 2.919232 14 C 3.916042 4.082248 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839914 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738414 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260289 9.979989 4.400999 5.659782 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959641 3.843443 6.110975 4.205479 1.342037 22 C 1.712012 6.008826 10.154196 5.140693 5.872954 23 C 7.497744 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641259 11.141071 5.200822 6.618312 25 C 7.073215 5.395748 6.623967 4.017295 2.090244 26 C 4.702502 8.717238 12.437766 6.551673 7.704201 27 C 4.977128 8.086898 11.095172 4.947736 6.751983 28 C 6.077594 9.996602 13.545153 7.479629 8.732953 29 C 6.294650 9.450007 12.317849 6.116722 7.902019 30 C 6.767109 10.331484 13.496071 7.297116 8.826231 31 C 8.191692 11.722946 14.757052 8.523710 10.066335 32 H 2.767193 2.330721 6.076318 3.305023 4.107748 33 H 3.271513 3.895850 7.443262 2.596876 2.072908 34 H 3.416531 2.313807 6.347284 3.356037 2.059651 35 H 4.384795 4.944504 6.934645 2.537648 5.198431 36 H 4.784305 3.889193 5.444193 3.110254 5.176051 37 H 3.821171 4.586117 7.065069 3.851675 5.940613 38 H 5.208537 4.606882 6.390357 0.977352 2.436919 39 H 6.469769 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841436 5.228936 41 H 8.360947 5.195107 2.599123 4.755732 5.454048 42 H 5.867133 3.474777 6.139178 4.881630 2.131632 43 H 2.446142 6.819228 11.113438 6.186271 6.699509 44 H 8.006395 6.396647 7.120236 4.610804 3.131535 45 H 4.433270 8.677866 12.667394 7.033596 7.911583 46 H 4.909593 7.482814 10.182123 4.047981 6.144067 47 H 6.775665 10.845170 14.532691 8.509007 9.614172 48 H 7.118506 9.937727 12.445381 6.287152 8.240409 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961233 2.254297 0.000000 9 N 7.613483 10.716033 12.702568 0.000000 10 C 3.235611 2.974555 4.501470 10.398364 0.000000 11 C 2.497197 4.452132 5.944542 10.053744 1.562114 12 C 3.587520 2.428937 3.609078 10.452405 1.547258 13 C 4.676028 3.424881 4.416614 11.840974 1.535097 14 C 3.026136 5.383525 7.029944 10.099624 2.553896 15 C 1.299012 4.887157 6.495313 8.873472 2.558826 16 C 5.525090 4.317711 4.702756 12.939263 2.577695 17 C 5.504638 3.703809 4.731894 12.236496 2.548745 18 C 1.377602 5.989167 7.753946 6.865817 4.444513 19 C 6.855589 5.240282 5.255448 14.236035 3.867907 20 C 6.839734 4.733351 5.278898 13.589667 3.844831 21 C 6.057678 2.198940 1.324455 12.294805 3.606646 22 C 2.315159 6.471162 7.940727 7.774675 4.816503 23 C 7.399735 5.388401 5.502332 14.508883 4.333005 24 C 2.454787 6.709733 8.604543 5.395753 5.557213 25 C 6.397759 1.323696 1.353540 11.750794 4.127450 26 C 3.746062 7.844665 9.621537 4.833155 6.830233 27 C 2.830685 6.575760 8.653564 4.833758 5.640913 28 C 4.880603 8.714390 10.557770 3.511179 7.934376 29 C 4.216334 7.586804 9.679929 3.511460 6.932341 30 C 5.073882 8.603487 10.589320 2.591980 7.984040 31 C 6.468448 9.739214 11.730315 1.163398 9.302875 32 H 3.329305 4.966740 6.102419 10.940413 2.143396 33 H 2.968115 2.734436 4.159937 9.479724 2.160925 34 H 4.072492 3.303534 3.919849 11.136461 2.194391 35 H 2.799424 5.293156 7.178372 9.319619 2.833893 36 H 4.064510 5.510428 6.986868 11.066696 2.768306 37 H 3.257288 6.387228 7.988552 10.135138 3.502384 38 H 3.792719 1.917767 4.052260 9.743634 1.934183 39 H 5.279522 3.546138 4.960092 11.537767 2.710504 40 H 7.586389 6.078183 5.814097 15.073747 4.730560 41 H 7.581720 5.306685 5.862229 14.000044 4.714273 42 H 6.411227 3.228129 2.153158 12.900951 4.016819 43 H 3.359273 7.332947 8.684351 7.746579 5.836438 44 H 7.099104 2.103220 2.150437 11.910581 4.961050 45 H 4.111164 8.216759 9.829323 5.633541 7.108589 46 H 2.449313 5.886296 8.046037 5.652444 4.880078 47 H 5.847183 9.637758 11.398945 3.494314 8.904789 48 H 4.844582 7.763475 9.920168 3.495027 7.270903 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922748 18 C 3.676212 4.456665 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829492 20 C 4.749003 4.804777 2.442769 4.687729 6.175762 21 C 4.909944 2.534026 3.634220 6.128987 5.439055 22 C 3.914240 4.585997 6.197324 4.757757 2.438790 23 C 5.074066 5.089200 2.798016 5.178841 6.532324 24 C 4.942788 5.582774 7.054381 5.333766 3.585119 25 C 5.644431 3.478951 4.239369 6.575037 6.147305 26 C 6.174297 6.689286 8.338088 6.625611 4.732211 27 C 5.223747 5.875257 7.086129 5.359643 4.123701 28 C 7.366293 7.826466 9.445888 7.697780 5.979906 29 C 6.586620 7.140480 8.356297 6.634309 5.509399 30 C 7.548872 8.029308 9.459582 7.706722 6.310197 31 C 8.923280 9.353611 10.760049 9.011951 7.720581 32 H 1.094152 2.815111 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133361 35 H 2.167458 4.190731 3.543055 1.090968 2.748133 36 H 2.172180 4.239850 2.696463 1.092975 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718962 38 H 3.222907 2.410416 2.733132 3.787112 3.751508 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633611 5.711392 3.427791 5.397046 7.033973 42 H 5.103170 2.873593 3.943456 6.408193 5.626058 43 H 4.947997 5.465559 7.199420 5.796728 3.498567 44 H 6.490817 4.461996 5.036977 7.289450 6.982578 45 H 6.362572 6.836546 8.595452 6.947056 4.864009 46 H 4.570772 5.310943 6.255414 4.579343 3.716538 47 H 8.305818 8.711444 10.422769 8.680774 6.876344 48 H 7.048976 7.594131 8.615204 6.951245 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160893 2.425637 0.000000 21 C 3.781771 4.309117 6.827454 4.543669 4.997738 22 C 6.662612 7.301202 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925053 7.809672 1.470285 9.275882 9.177872 25 C 4.912172 4.342338 7.250504 5.585159 5.076785 26 C 9.127196 9.158422 2.511254 10.494130 10.525073 27 C 8.140913 7.606739 2.482740 9.439741 8.975048 28 C 10.326638 10.156585 3.780624 11.685510 11.535636 29 C 9.462357 8.776059 3.762772 10.744379 10.134189 30 C 10.482945 9.991072 4.273865 11.805228 11.364141 31 C 11.829585 11.210145 5.702428 13.137345 12.573373 32 H 2.737797 3.858626 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893254 4.122132 4.798119 4.169417 5.116659 35 H 4.551248 3.846317 4.098239 5.569470 4.994500 36 H 3.348450 3.009595 5.347762 4.130448 3.848967 37 H 4.528411 4.636723 4.297045 5.490396 5.579893 38 H 4.023034 2.900099 4.938675 5.077836 4.220808 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714918 4.803137 7.102335 4.405331 5.371420 43 H 7.581391 8.341025 2.220567 8.923285 9.593641 44 H 5.798495 4.892565 7.953092 6.368149 5.533628 45 H 9.240640 9.541335 2.745902 10.611861 10.883757 46 H 7.391004 6.660414 2.670817 8.642626 8.014215 47 H 11.251048 11.180441 4.655795 12.619618 12.559108 48 H 9.810332 8.867565 4.630082 11.036501 10.190926 21 22 23 24 25 21 C 0.000000 22 C 6.876737 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822921 2.538639 9.811934 0.000000 25 C 2.090977 7.663033 5.632907 7.946349 0.000000 26 C 8.830628 3.025701 11.106253 1.403773 9.025262 27 C 8.031125 3.778099 9.783546 1.403212 7.805888 28 C 9.876364 4.409679 12.213742 2.425948 9.857840 29 C 9.165601 4.960028 11.018947 2.426825 8.749877 30 C 10.033512 5.219238 12.179918 2.803774 9.736799 31 C 11.262219 6.624175 13.451624 4.232355 10.816414 32 H 4.950276 4.211314 4.844224 5.688429 6.038187 33 H 3.198281 3.824951 6.132055 4.663242 3.871270 34 H 2.646830 4.614796 5.108139 6.064815 4.137726 35 H 6.410502 4.871161 5.727891 4.901399 6.527617 36 H 6.153627 5.781472 4.316403 6.398545 6.582248 37 H 7.009701 4.633994 5.933045 5.355800 7.593167 38 H 3.677172 5.671228 5.124641 5.634724 3.139007 39 H 4.687873 7.285992 3.372942 7.434721 4.277024 40 H 5.057942 8.515103 2.162728 9.989812 6.336215 41 H 5.779428 9.439991 2.145514 9.850580 5.539740 42 H 1.081145 6.945166 5.175636 8.212569 3.150593 43 H 7.615040 1.080595 9.826141 2.948869 8.471587 44 H 3.136721 8.480719 6.223414 8.507924 1.081489 45 H 8.950147 2.727992 11.343147 2.165824 9.370879 46 H 7.464094 4.044413 8.887671 2.147325 7.138239 47 H 10.706988 5.068362 13.198927 3.408811 10.747302 48 H 9.519505 5.902180 11.178848 3.409979 8.883776 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141230 8.078479 7.520792 8.394485 33 H 5.709254 5.018276 6.821875 6.252976 7.061953 34 H 7.066418 6.556479 8.293556 7.862319 8.651158 35 H 6.254624 4.670132 7.192385 5.859881 7.028211 36 H 7.706294 6.351234 8.763599 7.593653 8.719451 37 H 6.540817 5.517287 7.632639 6.772091 7.738322 38 H 6.935337 5.327440 7.797726 6.402702 7.570099 39 H 8.812969 7.053323 9.703387 8.130305 9.404403 40 H 11.149511 10.261405 12.389635 11.593490 12.598817 41 H 11.224029 9.516272 12.161630 10.597846 11.881634 42 H 9.152948 8.578572 10.278501 9.768770 10.564589 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584298 8.219603 10.304741 9.043053 10.060150 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381648 3.252017 0.000000 34 H 10.014255 2.606446 1.778893 0.000000 35 H 8.269181 3.059450 4.266033 4.749277 0.000000 36 H 9.998181 2.496877 4.716631 4.527123 1.776036 37 H 9.046016 2.473906 4.854754 4.877652 1.774137 38 H 8.739861 4.034339 2.600869 3.460905 3.492482 39 H 10.554827 4.319099 4.530184 4.581184 3.546103 40 H 13.957620 4.494127 6.149624 4.650797 6.438538 41 H 13.028019 5.806060 6.602122 6.116135 5.556536 42 H 11.839132 4.914938 3.580437 2.546762 6.846246 43 H 6.635086 5.143174 4.667327 5.397661 5.926733 44 H 11.043178 6.969128 4.766305 5.189946 7.122163 45 H 4.580846 6.844876 5.869324 7.053048 6.735456 46 H 4.596604 5.573738 4.579932 6.083582 3.784432 47 H 2.676157 8.956406 7.686170 9.113830 8.220995 48 H 2.676175 8.048881 6.773264 8.408190 6.060859 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711907 2.412316 0.000000 40 H 4.931732 6.133106 6.056538 4.951063 0.000000 41 H 4.521460 6.288569 4.768719 2.498597 4.300559 42 H 6.420214 7.187041 4.508470 5.357814 4.701338 43 H 6.815382 5.592319 6.667689 8.347305 9.354731 44 H 7.266267 8.338896 3.663048 4.661386 7.154453 45 H 8.031105 6.780934 7.434408 9.307910 11.178500 46 H 5.501859 4.871573 4.463166 6.051690 9.516070 47 H 9.757553 8.561739 8.811067 10.753982 13.285797 48 H 7.827112 7.163613 6.518333 8.116609 11.943076 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485517 7.610411 0.000000 44 H 5.807398 4.167790 9.291541 0.000000 45 H 11.655227 9.150278 2.249894 10.011684 0.000000 46 H 8.507535 8.072163 4.798738 7.528697 4.298429 47 H 13.207478 11.062042 4.700783 11.199787 2.451540 48 H 10.549793 10.209398 6.348171 9.062038 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359642295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3391 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002910 -0.000002069 2 9 0.000000287 -0.000002333 -0.000000785 3 9 -0.000000308 0.000001395 -0.000000252 4 8 -0.000000248 0.000001623 0.000000697 5 7 0.000000178 -0.000000867 0.000002824 6 7 -0.000000085 -0.000000174 -0.000001328 7 7 -0.000000590 0.000000065 0.000004100 8 7 -0.000000326 -0.000001050 0.000004999 9 7 -0.000000375 0.000002438 0.000000023 10 6 -0.000000186 -0.000000049 0.000000151 11 6 0.000000131 -0.000000348 -0.000001742 12 6 0.000000039 -0.000001259 0.000001304 13 6 -0.000000128 0.000000380 0.000000014 14 6 -0.000000059 0.000001133 -0.000002783 15 6 0.000000225 -0.000001230 -0.000001786 16 6 0.000000388 -0.000000669 -0.000000606 17 6 -0.000000046 0.000001972 0.000000625 18 6 0.000000314 -0.000001040 -0.000001370 19 6 -0.000000005 -0.000000504 -0.000000506 20 6 -0.000000248 0.000002375 0.000000167 21 6 0.000000464 -0.000002199 0.000003831 22 6 0.000000421 -0.000003027 -0.000001928 23 6 -0.000000080 0.000001039 0.000000037 24 6 0.000000036 -0.000000448 -0.000001164 25 6 0.000000051 0.000000518 0.000005116 26 6 0.000000225 -0.000001347 -0.000001360 27 6 -0.000000129 0.000001212 -0.000000659 28 6 0.000000124 -0.000000561 -0.000001248 29 6 -0.000000119 0.000002020 -0.000000404 30 6 -0.000000099 0.000001031 -0.000000407 31 6 -0.000000129 0.000001835 -0.000000370 32 1 0.000000264 -0.000001374 -0.000002122 33 1 0.000000106 -0.000001525 0.000001422 34 1 0.000000303 -0.000002497 0.000000871 35 1 -0.000000158 0.000002062 -0.000002454 36 1 -0.000000077 0.000001551 -0.000002936 37 1 0.000000102 0.000000688 -0.000004128 38 1 -0.000000243 0.000001472 0.000001758 39 1 -0.000000435 0.000002939 0.000000615 40 1 0.000000213 -0.000001460 -0.000000806 41 1 -0.000000458 0.000003563 0.000000526 42 1 0.000000192 -0.000003041 0.000003542 43 1 0.000000562 -0.000003842 -0.000002011 44 1 -0.000000427 0.000001238 0.000006081 45 1 0.000000353 -0.000002693 -0.000001580 46 1 -0.000000263 0.000001954 -0.000000669 47 1 0.000000171 -0.000001346 -0.000001124 48 1 -0.000000398 0.000003293 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006081 RMS 0.000001652 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 0.000000072 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= -5.00D-12 DEPred=-5.04D-12 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-8.30998276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16718 0.83282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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0.00000 -0.00000 0.00592 D25 -3.14031 0.00000 -0.00000 0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 0.00000 -0.00000 0.00685 D27 3.14127 -0.00000 -0.00000 0.00000 -0.00000 3.14126 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00000 0.00000 -0.92395 D31 1.24704 -0.00000 0.00000 0.00000 0.00000 1.24704 D32 -2.98836 0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00000 0.00000 0.00000 -0.82308 D35 1.22470 0.00000 0.00000 0.00000 0.00000 1.22470 D36 1.17225 -0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93995 -0.00000 0.00000 0.00000 0.00000 -2.93994 D38 -0.89216 -0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 -0.00000 0.00000 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1.06217 0.00000 -0.00000 0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 -0.00000 0.00000 -0.00000 -1.02574 D63 1.92808 0.00000 0.00001 0.00000 0.00001 1.92809 D64 -1.24484 0.00000 0.00001 0.00000 0.00001 -1.24483 D65 -2.17192 0.00000 0.00001 0.00000 0.00001 -2.17191 D66 0.93834 0.00000 0.00001 0.00000 0.00001 0.93835 D67 -0.10965 0.00000 0.00001 0.00000 0.00001 -0.10964 D68 3.00061 0.00000 0.00001 0.00000 0.00001 3.00062 D69 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D71 3.13561 -0.00000 -0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D74 0.00788 -0.00000 -0.00000 0.00000 -0.00000 0.00787 D75 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12902 0.00000 -0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 0.00000 0.00000 0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 0.00001 -0.00000 0.00001 3.13916 D87 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 -0.00000 0.00000 -0.00171 D89 -3.11643 0.00000 0.00005 -0.00000 0.00005 -3.11638 D90 0.02553 0.00000 0.00005 -0.00000 0.00005 0.02558 D91 0.02440 0.00000 0.00005 -0.00000 0.00005 0.02446 D92 -3.11682 0.00000 0.00005 -0.00000 0.00005 -3.11677 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 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 0.000037 0.000004 NO Predicted change in Energy=-3.597594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715049 2.562905 2 9 0 -3.569145 -1.141887 1.732316 3 9 0 -7.010470 -1.112025 -1.437620 4 8 0 -0.873477 0.289524 -1.258823 5 7 0 -2.130156 2.040755 0.730036 6 7 0 1.550131 -1.017928 0.230148 7 7 0 -1.822766 2.742863 -0.383039 8 7 0 -3.484061 3.761744 0.750026 9 7 0 8.660235 0.931262 -1.670425 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562555 0.256364 12 6 0 -1.437740 0.801624 1.025181 13 6 0 -3.038173 -0.457748 -0.476159 14 6 0 -0.805410 -2.514197 -0.940381 15 6 0 0.478306 -1.383660 0.866437 16 6 0 -3.968969 -0.907075 0.462168 17 6 0 -3.519361 -0.243085 -1.770074 18 6 0 2.652040 -0.968858 1.055482 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851055 -0.457120 -2.113407 21 6 0 -3.121534 2.659968 1.389436 22 6 0 2.404127 -1.316505 2.361228 23 6 0 -5.722504 -0.899727 -1.130315 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664988 3.762547 -0.327559 26 6 0 5.114082 -0.524603 1.273151 27 6 0 4.033023 -0.209942 -0.863092 28 6 0 6.325900 -0.140916 0.723253 29 6 0 5.239898 0.175383 -1.424871 30 6 0 6.396332 0.212358 -0.632987 31 6 0 7.644076 0.608569 -1.204823 32 1 0 -1.527242 -2.012062 1.021192 33 1 0 -0.379685 1.026513 1.181827 34 1 0 -1.858867 0.401621 1.947330 35 1 0 -0.152154 -2.101176 -1.710369 36 1 0 -1.796916 -2.678402 -1.369971 37 1 0 -0.404157 -3.480209 -0.623022 38 1 0 -1.071869 1.244836 -1.315719 39 1 0 -2.815575 0.094674 -2.522318 40 1 0 -5.989143 -1.481711 0.935500 41 1 0 -5.210968 -0.286992 -3.121827 42 1 0 -3.534970 2.283551 2.314777 43 1 0 3.087242 -1.361441 3.197302 44 1 0 -2.679225 4.528690 -1.090737 45 1 0 5.081678 -0.795718 2.323101 46 1 0 3.134185 -0.240086 -1.468341 47 1 0 7.219917 -0.113459 1.336944 48 1 0 5.293141 0.448507 -2.473444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076306 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811438 7 N 5.931099 4.755613 6.548632 2.772548 1.351436 8 N 7.156884 5.001773 6.401171 4.786119 2.189809 9 N 9.352730 12.862128 15.805070 9.564147 11.109713 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672957 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618299 25 C 7.073232 5.395745 6.623964 4.017294 2.090244 26 C 4.702503 8.717242 12.437769 6.551684 7.704221 27 C 4.977127 8.086880 11.095161 4.947708 6.751924 28 C 6.077595 9.996603 13.545154 7.479635 8.732962 29 C 6.294649 9.449988 12.317837 6.116695 7.901958 30 C 6.767109 10.331475 13.496065 7.297105 8.826203 31 C 8.191692 11.722935 14.757045 8.523697 10.066303 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416543 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944507 6.934646 2.537646 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821159 4.586122 7.065071 3.851674 5.940613 38 H 5.208549 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867147 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186278 6.699521 44 H 8.006412 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677880 12.667404 7.033620 7.911636 46 H 4.909590 7.482786 10.182105 4.047930 6.143972 47 H 6.775666 10.845176 14.532696 8.509020 9.614200 48 H 7.118505 9.937701 12.445362 6.287110 8.240320 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.715996 12.702525 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609079 10.452378 1.547258 13 C 4.676024 3.424879 4.416611 11.840962 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317709 4.702751 12.939252 2.577695 17 C 5.504636 3.703807 4.731892 12.236486 2.548745 18 C 1.377602 5.989165 7.753943 6.865817 4.444512 19 C 6.855587 5.240280 5.255443 14.236026 3.867907 20 C 6.839732 4.733350 5.278895 13.589658 3.844831 21 C 6.057666 2.198939 1.324455 12.294765 3.606645 22 C 2.315159 6.471174 7.940739 7.774675 4.816508 23 C 7.399733 5.388398 5.502329 14.508874 4.333005 24 C 2.454786 6.709722 8.604529 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750751 4.127450 26 C 3.746061 7.844690 9.621564 4.833155 6.830241 27 C 2.830684 6.575696 8.653496 4.833759 5.640889 28 C 4.880602 8.714403 10.557784 3.511179 7.934379 29 C 4.216333 7.586738 9.679856 3.511461 6.932317 30 C 5.073881 8.603459 10.589288 2.591980 7.984029 31 C 6.468447 9.739181 11.730276 1.163398 9.302863 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968101 2.734437 4.159938 9.479693 2.160925 34 H 4.072481 3.303534 3.919849 11.136435 2.194391 35 H 2.799430 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768307 37 H 3.257295 6.387227 7.988551 10.135154 3.502384 38 H 3.792714 1.917766 4.052258 9.743613 1.934183 39 H 5.279521 3.546138 4.960092 11.537757 2.710504 40 H 7.586386 6.078179 5.814091 15.073737 4.730559 41 H 7.581718 5.306684 5.862228 14.000035 4.714273 42 H 6.411215 3.228129 2.153158 12.900912 4.016818 43 H 3.359273 7.332962 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910536 4.961049 45 H 4.111163 8.216818 9.829390 5.633541 7.108610 46 H 2.449312 5.886190 8.045929 5.652444 4.880036 47 H 5.847182 9.637792 11.398983 3.494314 8.904799 48 H 4.844581 7.763376 9.920059 3.495027 7.270868 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439053 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582762 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689300 8.338094 6.625601 4.732210 27 C 5.223746 5.875210 7.086109 5.359664 4.123700 28 C 7.366292 7.826471 9.445890 7.697774 5.979906 29 C 6.586619 7.140433 8.356278 6.634329 5.509398 30 C 7.548870 8.029286 9.459573 7.706729 6.310196 31 C 8.923278 9.353586 10.760039 9.011959 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836586 8.595468 6.947035 4.864009 46 H 4.570771 5.310867 6.255383 4.579381 3.716536 47 H 8.305816 8.711464 10.422778 8.680762 6.876344 48 H 7.048974 7.594065 8.615175 6.951275 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912169 4.342337 7.250502 5.585155 5.076783 26 C 9.127200 9.158428 2.511253 10.494134 10.525078 27 C 8.140896 7.606722 2.482740 9.439726 8.975034 28 C 10.326640 10.156588 3.780623 11.685511 11.535638 29 C 9.462339 8.776041 3.762771 10.744364 10.134174 30 C 10.482936 9.991064 4.273865 11.805220 11.364134 31 C 11.829575 11.210136 5.702428 13.137337 12.573365 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348454 3.009595 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923285 9.593643 44 H 5.798491 4.892562 7.953092 6.368145 5.533625 45 H 9.240654 9.541350 2.745902 10.611873 10.883769 46 H 7.390977 6.660385 2.670816 8.642604 8.014192 47 H 11.251054 11.180450 4.655795 12.619624 12.559116 48 H 9.810306 8.867538 4.630082 11.036479 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822906 2.538640 9.811932 0.000000 25 C 2.090977 7.663046 5.632904 7.946338 0.000000 26 C 8.830650 3.025703 11.106258 1.403773 9.025290 27 C 8.031062 3.778098 9.783533 1.403212 7.805820 28 C 9.876374 4.409680 12.213744 2.425948 9.857855 29 C 9.165535 4.960027 11.018933 2.426825 8.749804 30 C 10.033482 5.219238 12.179912 2.803774 9.736768 31 C 11.262183 6.624175 13.451616 4.232355 10.816375 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663228 3.871271 34 H 2.646829 4.614800 5.108140 6.064802 4.137726 35 H 6.410500 4.871159 5.727891 4.901404 6.527614 36 H 6.153628 5.781468 4.316405 6.398549 6.582248 37 H 7.009700 4.633986 5.933047 5.355805 7.593166 38 H 3.677171 5.671239 5.124639 5.634719 3.139006 39 H 4.687874 7.285996 3.372942 7.434719 4.277024 40 H 5.057939 8.515102 2.162728 9.989808 6.336210 41 H 5.779429 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945173 5.175637 8.212554 3.150593 43 H 7.615051 1.080595 9.826142 2.948870 8.471603 44 H 3.136721 8.480733 6.223409 8.507914 1.081489 45 H 8.950206 2.727994 11.343159 2.165823 9.370945 46 H 7.463995 4.044412 8.887650 2.147325 7.138128 47 H 10.707019 5.068364 13.198933 3.408810 10.747341 48 H 9.519409 5.902180 11.178827 3.409979 8.883665 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709271 5.018219 6.821881 6.252921 7.061927 34 H 7.066429 6.556436 8.293559 7.862276 8.651137 35 H 6.254616 4.670156 7.192380 5.859903 7.028219 36 H 7.706286 6.351253 8.763593 7.593672 8.719458 37 H 6.540799 5.517323 7.632628 6.772125 7.738334 38 H 6.935355 5.327398 7.797737 6.402659 7.570083 39 H 8.812976 7.053306 9.703391 8.130286 9.404395 40 H 11.149514 10.261391 12.389635 11.593475 12.598810 41 H 11.224034 9.516259 12.161632 10.597832 11.881628 42 H 9.152967 8.578513 10.278509 9.768707 10.564559 43 H 2.917316 4.325188 4.254352 5.325433 5.300758 44 H 9.584329 8.219534 10.304759 9.042977 10.060119 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381619 3.252018 0.000000 34 H 10.014231 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046030 2.473907 4.854752 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492481 39 H 10.554818 4.319096 4.530185 4.581186 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028012 5.806057 6.602122 6.116136 5.556534 42 H 11.839097 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397667 5.926730 44 H 11.043138 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869372 7.053083 6.735437 46 H 4.596605 5.573740 4.579842 6.083516 3.784476 47 H 2.676157 8.956405 7.686193 9.113846 8.220983 48 H 2.676175 8.048882 6.773187 8.408131 6.060892 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357816 4.701337 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338894 3.663047 4.661385 7.154447 45 H 8.031086 6.780894 7.434447 9.307926 11.178511 46 H 5.501892 4.871635 4.463090 6.051659 9.516049 47 H 9.757541 8.561716 8.811089 10.753991 13.285802 48 H 7.827140 7.163664 6.518268 8.116580 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807395 4.167790 9.291559 0.000000 45 H 11.655239 9.150332 2.249899 10.011754 0.000000 46 H 8.507514 8.072072 4.798736 7.528582 4.298429 47 H 13.207485 11.062070 4.700786 11.199830 2.451540 48 H 10.549771 10.209309 6.348170 9.061920 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365478720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 815 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000003151 -0.000002119 2 9 0.000000319 -0.000002331 -0.000000752 3 9 -0.000000140 0.000001411 -0.000000196 4 8 -0.000000204 0.000001479 0.000000599 5 7 -0.000000074 -0.000000967 0.000002974 6 7 0.000000051 -0.000000253 -0.000001383 7 7 -0.000000164 0.000000396 0.000003713 8 7 -0.000000126 -0.000001167 0.000005394 9 7 -0.000000276 0.000002451 -0.000000046 10 6 0.000000018 0.000000099 0.000000091 11 6 0.000000141 -0.000000413 -0.000001671 12 6 0.000000128 -0.000001386 0.000001327 13 6 -0.000000035 0.000000420 0.000000010 14 6 -0.000000013 0.000001092 -0.000002866 15 6 0.000000201 -0.000001045 -0.000001652 16 6 0.000000083 -0.000000798 -0.000000382 17 6 -0.000000292 0.000001990 0.000000297 18 6 0.000000187 -0.000001188 -0.000001499 19 6 0.000000080 -0.000000492 -0.000000487 20 6 -0.000000286 0.000002341 0.000000295 21 6 0.000000063 -0.000001894 0.000003889 22 6 0.000000410 -0.000002819 -0.000001819 23 6 -0.000000147 0.000001089 -0.000000157 24 6 0.000000123 -0.000000425 -0.000001202 25 6 -0.000000134 0.000000199 0.000005061 26 6 0.000000228 -0.000001343 -0.000001258 27 6 -0.000000106 0.000001233 -0.000000768 28 6 0.000000119 -0.000000595 -0.000001024 29 6 -0.000000199 0.000001972 -0.000000425 30 6 -0.000000078 0.000001083 -0.000000642 31 6 -0.000000303 0.000001800 -0.000000230 32 1 0.000000241 -0.000001351 -0.000002130 33 1 0.000000125 -0.000001499 0.000001432 34 1 0.000000271 -0.000002508 0.000000878 35 1 -0.000000162 0.000002071 -0.000002440 36 1 -0.000000076 0.000001576 -0.000002911 37 1 0.000000068 0.000000729 -0.000004107 38 1 -0.000000264 0.000001541 0.000001818 39 1 -0.000000377 0.000002947 0.000000663 40 1 0.000000211 -0.000001466 -0.000000813 41 1 -0.000000454 0.000003566 0.000000548 42 1 0.000000250 -0.000003025 0.000003412 43 1 0.000000556 -0.000003810 -0.000002019 44 1 -0.000000391 0.000001206 0.000006084 45 1 0.000000372 -0.000002632 -0.000001632 46 1 -0.000000208 0.000001924 -0.000000647 47 1 0.000000207 -0.000001314 -0.000001097 48 1 -0.000000396 0.000003260 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001648 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 0.000000020 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= -6.37D-12 DEPred=-3.60D-11 R= 1.77D-01 Trust test= 1.77D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-6.97646602D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72950 0.27050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 -0.00000 1.90532 A27 2.14814 0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 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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=-3.516987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715042 2.562904 2 9 0 -3.569145 -1.141893 1.732313 3 9 0 -7.010468 -1.112027 -1.437625 4 8 0 -0.873477 0.289531 -1.258820 5 7 0 -2.130161 2.040754 0.730043 6 7 0 1.550132 -1.017926 0.230146 7 7 0 -1.822772 2.742866 -0.383030 8 7 0 -3.484070 3.761741 0.750036 9 7 0 8.660241 0.931246 -1.670429 10 6 0 -1.561191 -0.210094 -0.138943 11 6 0 -0.886810 -1.562553 0.256362 12 6 0 -1.437743 0.801624 1.025184 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514192 -0.940384 15 6 0 0.478307 -1.383656 0.866435 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519360 -0.243081 -1.770074 18 6 0 2.652041 -0.968855 1.055481 19 6 0 -5.304214 -1.134356 0.171259 20 6 0 -4.851053 -0.457117 -2.113409 21 6 0 -3.121541 2.659964 1.389443 22 6 0 2.404127 -1.316499 2.361228 23 6 0 -5.722502 -0.899728 -1.130319 24 6 0 3.948666 -0.565585 0.491677 25 6 0 -2.664996 3.762548 -0.327549 26 6 0 5.114080 -0.524587 1.273154 27 6 0 4.033030 -0.209961 -0.863099 28 6 0 6.325900 -0.140904 0.723255 29 6 0 5.239906 0.175360 -1.424877 30 6 0 6.396336 0.212350 -0.632990 31 6 0 7.644081 0.608557 -1.204826 32 1 0 -1.527240 -2.012061 1.021189 33 1 0 -0.379689 1.026514 1.181832 34 1 0 -1.858870 0.401618 1.947333 35 1 0 -0.152152 -2.101169 -1.710372 36 1 0 -1.796914 -2.678397 -1.369974 37 1 0 -0.404154 -3.480204 -0.623027 38 1 0 -1.071871 1.244842 -1.315714 39 1 0 -2.815574 0.094681 -2.522317 40 1 0 -5.989142 -1.481718 0.935494 41 1 0 -5.210966 -0.286987 -3.121828 42 1 0 -3.534977 2.283543 2.314782 43 1 0 3.087242 -1.361434 3.197302 44 1 0 -2.679233 4.528693 -1.090725 45 1 0 5.081673 -0.795686 2.323108 46 1 0 3.134194 -0.240116 -1.468351 47 1 0 7.219914 -0.113436 1.336950 48 1 0 5.293152 0.448469 -2.473455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076302 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130550 4.811443 7 N 5.931095 4.755613 6.548631 2.772548 1.351436 8 N 7.156879 5.001772 6.401169 4.786119 2.189808 9 N 9.352730 12.862133 15.805072 9.564152 11.109728 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872962 23 C 7.497745 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641256 11.141069 5.200820 6.618305 25 C 7.073227 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717242 12.437769 6.551681 7.704218 27 C 4.977127 8.086886 11.095163 4.947716 6.751943 28 C 6.077594 9.996604 13.545154 7.479634 8.732963 29 C 6.294650 9.449994 12.317840 6.116703 7.901978 30 C 6.767109 10.331479 13.496067 7.297109 8.826215 31 C 8.191692 11.722940 14.757047 8.523702 10.066316 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271525 3.895850 7.443262 2.596874 2.072908 34 H 3.416539 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944505 6.934644 2.537647 5.198429 36 H 4.784302 3.889195 5.444193 3.110255 5.176052 37 H 3.821163 4.586120 7.065071 3.851675 5.940613 38 H 5.208545 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867142 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113439 6.186276 6.699519 44 H 8.006407 6.396643 7.120229 4.610804 3.131536 45 H 4.433271 8.677877 12.667402 7.033613 7.911625 46 H 4.909591 7.482794 10.182109 4.047945 6.144000 47 H 6.775666 10.845176 14.532695 8.509017 9.614197 48 H 7.118505 9.937709 12.445367 6.287123 8.240349 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716012 12.702544 0.000000 10 C 3.235607 2.974555 4.501468 10.398355 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587513 2.428937 3.609078 10.452388 1.547258 13 C 4.676025 3.424878 4.416610 11.840966 1.535096 14 C 3.026140 5.383524 7.029942 10.099630 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702750 12.939256 2.577695 17 C 5.504636 3.703807 4.731891 12.236489 2.548745 18 C 1.377602 5.989168 7.753946 6.865817 4.444513 19 C 6.855587 5.240279 5.255442 14.236029 3.867906 20 C 6.839732 4.733349 5.278894 13.589660 3.844831 21 C 6.057670 2.198939 1.324455 12.294782 3.606645 22 C 2.315159 6.471172 7.940738 7.774675 4.816507 23 C 7.399733 5.388398 5.502327 14.508877 4.333005 24 C 2.454786 6.709728 8.604537 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750770 4.127450 26 C 3.746061 7.844687 9.621561 4.833155 6.830240 27 C 2.830684 6.575717 8.653519 4.833759 5.640896 28 C 4.880602 8.714404 10.557786 3.511179 7.934380 29 C 4.216333 7.586761 9.679882 3.511461 6.932324 30 C 5.073882 8.603471 10.589303 2.591979 7.984033 31 C 6.468447 9.739196 11.730294 1.163398 9.302867 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968106 2.734437 4.159938 9.479705 2.160925 34 H 4.072484 3.303534 3.919849 11.136445 2.194391 35 H 2.799428 5.293154 7.178369 9.319626 2.833892 36 H 4.064513 5.510429 6.986867 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135147 3.502384 38 H 3.792717 1.917766 4.052259 9.743622 1.934183 39 H 5.279521 3.546137 4.960091 11.537760 2.710504 40 H 7.586387 6.078179 5.814090 15.073741 4.730559 41 H 7.581718 5.306683 5.862226 14.000037 4.714273 42 H 6.411220 3.228129 2.153158 12.900929 4.016818 43 H 3.359274 7.332960 8.684364 7.746580 5.836442 44 H 7.099100 2.103221 2.150437 11.910557 4.961049 45 H 4.111163 8.216805 9.829376 5.633541 7.108605 46 H 2.449313 5.886222 8.045962 5.652444 4.880048 47 H 5.847182 9.637788 11.398979 3.494314 8.904797 48 H 4.844582 7.763408 9.920094 3.495027 7.270878 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128985 5.439054 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582768 7.054378 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689299 8.338093 6.625603 4.732210 27 C 5.223746 5.875225 7.086115 5.359658 4.123700 28 C 7.366292 7.826472 9.445890 7.697775 5.979906 29 C 6.586620 7.140448 8.356284 6.634322 5.509398 30 C 7.548871 8.029295 9.459576 7.706726 6.310196 31 C 8.923278 9.353596 10.760042 9.011956 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836577 8.595464 6.947040 4.864009 46 H 4.570771 5.310890 6.255391 4.579370 3.716537 47 H 8.305816 8.711461 10.422776 8.680764 6.876344 48 H 7.048975 7.594086 8.615184 6.951266 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827452 4.543666 4.997737 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925050 7.809670 1.470285 9.275880 9.177870 25 C 4.912168 4.342336 7.250505 5.585154 5.076782 26 C 9.127200 9.158426 2.511253 10.494134 10.525077 27 C 8.140901 7.606727 2.482740 9.439731 8.975037 28 C 10.326640 10.156587 3.780624 11.685512 11.535637 29 C 9.462345 8.776046 3.762771 10.744369 10.134178 30 C 10.482940 9.991066 4.273865 11.805223 11.364136 31 C 11.829579 11.210139 5.702428 13.137340 12.573367 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798115 4.169419 5.116660 35 H 4.551248 3.846315 4.098240 5.569470 4.994498 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636722 4.297044 5.490399 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102332 4.405330 5.371420 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798491 4.892562 7.953095 6.368144 5.533624 45 H 9.240651 9.541346 2.745902 10.611870 10.883766 46 H 7.390984 6.660392 2.670816 8.642610 8.014198 47 H 11.251053 11.180448 4.655795 12.619623 12.559114 48 H 9.810314 8.867545 4.630082 11.036485 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822914 2.538640 9.811932 0.000000 25 C 2.090977 7.663044 5.632903 7.946345 0.000000 26 C 8.830648 3.025702 11.106257 1.403773 9.025287 27 C 8.031083 3.778099 9.783537 1.403212 7.805843 28 C 9.876376 4.409680 12.213744 2.425948 9.857856 29 C 9.165557 4.960028 11.018937 2.426825 8.749829 30 C 10.033495 5.219238 12.179914 2.803774 9.736783 31 C 11.262199 6.624175 13.451618 4.232355 10.816393 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824960 6.132056 4.663234 3.871271 34 H 2.646829 4.614800 5.108141 6.064807 4.137726 35 H 6.410499 4.871159 5.727890 4.901402 6.527615 36 H 6.153627 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633987 5.933046 5.355801 7.593166 38 H 3.677171 5.671237 5.124639 5.634722 3.139006 39 H 4.687873 7.285995 3.372942 7.434720 4.277023 40 H 5.057938 8.515103 2.162728 9.989810 6.336209 41 H 5.779428 9.439992 2.145514 9.850578 5.539737 42 H 1.081145 6.945172 5.175636 8.212561 3.150593 43 H 7.615050 1.080595 9.826143 2.948870 8.471600 44 H 3.136721 8.480731 6.223408 8.507921 1.081489 45 H 8.950193 2.727994 11.343156 2.165823 9.370932 46 H 7.464025 4.044412 8.887656 2.147325 7.138162 47 H 10.707016 5.068363 13.198932 3.408810 10.747337 48 H 9.519440 5.902180 11.178832 3.409979 8.883701 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709270 5.018237 6.821883 6.252939 7.061937 34 H 7.066428 6.556450 8.293560 7.862290 8.651145 35 H 6.254618 4.670149 7.192380 5.859896 7.028216 36 H 7.706287 6.351247 8.763594 7.593667 8.719456 37 H 6.540801 5.517311 7.632629 6.772114 7.738328 38 H 6.935352 5.327412 7.797736 6.402673 7.570090 39 H 8.812974 7.053310 9.703390 8.130291 9.404397 40 H 11.149514 10.261395 12.389636 11.593480 12.598812 41 H 11.224032 9.516262 12.161631 10.597836 11.881629 42 H 9.152965 8.578532 10.278511 9.768728 10.564572 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584326 8.219558 10.304760 9.043004 10.060134 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381630 3.252018 0.000000 34 H 10.014240 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473907 4.854753 4.877653 1.774137 38 H 8.739850 4.034339 2.600869 3.460905 3.492481 39 H 10.554821 4.319097 4.530184 4.581186 3.546100 40 H 13.957614 4.494127 6.149624 4.650798 6.438538 41 H 13.028013 5.806058 6.602122 6.116136 5.556533 42 H 11.839112 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397666 5.926731 44 H 11.043157 6.969128 4.766307 5.189946 7.122161 45 H 4.580846 6.844874 5.869361 7.053076 6.735441 46 H 4.596605 5.573739 4.579869 6.083535 3.784463 47 H 2.676157 8.956405 7.686190 9.113844 8.220986 48 H 2.676175 8.048882 6.773211 8.408149 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701336 43 H 6.815378 5.592311 6.667699 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661385 7.154447 45 H 8.031090 6.780903 7.434438 9.307922 11.178509 46 H 5.501883 4.871617 4.463113 6.051667 9.516055 47 H 9.757543 8.561720 8.811086 10.753989 13.285801 48 H 7.827132 7.163648 6.518289 8.116588 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610420 0.000000 44 H 5.807394 4.167790 9.291557 0.000000 45 H 11.655236 9.150321 2.249898 10.011740 0.000000 46 H 8.507519 8.072100 4.798737 7.528617 4.298429 47 H 13.207483 11.062068 4.700785 11.199825 2.451540 48 H 10.549776 10.209337 6.348170 9.061959 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363772712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3077 374. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003170 -0.000002091 2 9 0.000000318 -0.000002331 -0.000000740 3 9 -0.000000136 0.000001410 -0.000000196 4 8 -0.000000194 0.000001465 0.000000587 5 7 0.000000003 -0.000001092 0.000003003 6 7 0.000000142 -0.000000216 -0.000001366 7 7 -0.000000140 0.000000416 0.000003676 8 7 0.000000004 -0.000001162 0.000005276 9 7 -0.000000319 0.000002444 -0.000000026 10 6 0.000000010 0.000000076 0.000000076 11 6 0.000000099 -0.000000381 -0.000001686 12 6 0.000000128 -0.000001394 0.000001314 13 6 -0.000000026 0.000000425 0.000000022 14 6 -0.000000018 0.000001094 -0.000002862 15 6 0.000000201 -0.000001062 -0.000001648 16 6 0.000000066 -0.000000798 -0.000000380 17 6 -0.000000290 0.000001984 0.000000291 18 6 0.000000191 -0.000001220 -0.000001485 19 6 0.000000076 -0.000000488 -0.000000500 20 6 -0.000000304 0.000002337 0.000000294 21 6 -0.000000004 -0.000001778 0.000003838 22 6 0.000000421 -0.000002787 -0.000001886 23 6 -0.000000132 0.000001095 -0.000000143 24 6 0.000000099 -0.000000444 -0.000001164 25 6 -0.000000310 0.000000255 0.000005180 26 6 0.000000175 -0.000001357 -0.000001299 27 6 -0.000000146 0.000001225 -0.000000715 28 6 0.000000098 -0.000000646 -0.000000903 29 6 -0.000000311 0.000001983 -0.000000500 30 6 -0.000000152 0.000001053 -0.000000568 31 6 -0.000000051 0.000001877 -0.000000349 32 1 0.000000238 -0.000001356 -0.000002125 33 1 0.000000141 -0.000001492 0.000001436 34 1 0.000000261 -0.000002517 0.000000900 35 1 -0.000000155 0.000002076 -0.000002446 36 1 -0.000000082 0.000001576 -0.000002911 37 1 0.000000072 0.000000724 -0.000004103 38 1 -0.000000267 0.000001552 0.000001820 39 1 -0.000000374 0.000002944 0.000000652 40 1 0.000000213 -0.000001462 -0.000000813 41 1 -0.000000451 0.000003565 0.000000546 42 1 0.000000244 -0.000003053 0.000003452 43 1 0.000000534 -0.000003807 -0.000002031 44 1 -0.000000375 0.000001169 0.000006100 45 1 0.000000392 -0.000002645 -0.000001639 46 1 -0.000000199 0.000001946 -0.000000644 47 1 0.000000227 -0.000001327 -0.000001106 48 1 -0.000000385 0.000003294 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000022 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= -2.18D-11 DEPred=-3.52D-12 R= 6.21D+00 Trust test= 6.21D+00 RLast= 2.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.96365823D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49950 0.50050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 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D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.972163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715046 2.562904 2 9 0 -3.569145 -1.141889 1.732315 3 9 0 -7.010470 -1.112026 -1.437621 4 8 0 -0.873477 0.289527 -1.258823 5 7 0 -2.130158 2.040754 0.730039 6 7 0 1.550131 -1.017927 0.230147 7 7 0 -1.822769 2.742865 -0.383035 8 7 0 -3.484065 3.761742 0.750031 9 7 0 8.660239 0.931255 -1.670426 10 6 0 -1.561191 -0.210096 -0.138944 11 6 0 -0.886811 -1.562554 0.256362 12 6 0 -1.437741 0.801624 1.025182 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805409 -2.514195 -0.940383 15 6 0 0.478307 -1.383658 0.866436 16 6 0 -3.968969 -0.907076 0.462167 17 6 0 -3.519361 -0.243083 -1.770074 18 6 0 2.652040 -0.968856 1.055481 19 6 0 -5.304214 -1.134354 0.171261 20 6 0 -4.851055 -0.457119 -2.113407 21 6 0 -3.121536 2.659966 1.389440 22 6 0 2.404127 -1.316502 2.361228 23 6 0 -5.722503 -0.899727 -1.130316 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664992 3.762547 -0.327554 26 6 0 5.114081 -0.524595 1.273153 27 6 0 4.033027 -0.209951 -0.863095 28 6 0 6.325900 -0.140909 0.723254 29 6 0 5.239902 0.175372 -1.424874 30 6 0 6.396334 0.212354 -0.632988 31 6 0 7.644079 0.608563 -1.204824 32 1 0 -1.527241 -2.012061 1.021190 33 1 0 -0.379687 1.026513 1.181829 34 1 0 -1.858867 0.401620 1.947331 35 1 0 -0.152153 -2.101173 -1.710371 36 1 0 -1.796915 -2.678399 -1.369973 37 1 0 -0.404156 -3.480207 -0.623025 38 1 0 -1.071870 1.244839 -1.315717 39 1 0 -2.815575 0.094677 -2.522318 40 1 0 -5.989142 -1.481714 0.935498 41 1 0 -5.210968 -0.286990 -3.121827 42 1 0 -3.534972 2.283547 2.314780 43 1 0 3.087242 -1.361437 3.197302 44 1 0 -2.679229 4.528692 -1.090731 45 1 0 5.081675 -0.795702 2.323105 46 1 0 3.134190 -0.240101 -1.468346 47 1 0 7.219915 -0.113447 1.336948 48 1 0 5.293147 0.448488 -2.473449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076304 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130550 4.811440 7 N 5.931097 4.755612 6.548631 2.772548 1.351436 8 N 7.156882 5.001772 6.401170 4.786119 2.189808 9 N 9.352730 12.862130 15.805072 9.564150 11.109720 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672955 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082252 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959652 3.843439 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140698 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141069 5.200820 6.618302 25 C 7.073229 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717241 12.437769 6.551683 7.704219 27 C 4.977127 8.086883 11.095162 4.947712 6.751933 28 C 6.077594 9.996603 13.545154 7.479635 8.732962 29 C 6.294650 9.449991 12.317839 6.116699 7.901968 30 C 6.767109 10.331476 13.496066 7.297108 8.826209 31 C 8.191692 11.722937 14.757046 8.523700 10.066309 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596874 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944506 6.934646 2.537647 5.198429 36 H 4.784301 3.889197 5.444195 3.110254 5.176052 37 H 3.821161 4.586121 7.065071 3.851675 5.940613 38 H 5.208547 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867144 3.474773 6.139179 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186277 6.699519 44 H 8.006409 6.396642 7.120230 4.610804 3.131536 45 H 4.433271 8.677878 12.667403 7.033617 7.911630 46 H 4.909591 7.482790 10.182107 4.047938 6.143986 47 H 6.775666 10.845175 14.532696 8.509019 9.614198 48 H 7.118505 9.937705 12.445366 6.287117 8.240334 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716004 12.702534 0.000000 10 C 3.235606 2.974555 4.501468 10.398353 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587510 2.428937 3.609078 10.452382 1.547258 13 C 4.676025 3.424879 4.416611 11.840964 1.535096 14 C 3.026141 5.383524 7.029942 10.099632 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702750 12.939254 2.577695 17 C 5.504636 3.703807 4.731892 12.236488 2.548745 18 C 1.377602 5.989167 7.753944 6.865817 4.444512 19 C 6.855587 5.240279 5.255442 14.236028 3.867907 20 C 6.839732 4.733349 5.278895 13.589660 3.844831 21 C 6.057668 2.198940 1.324455 12.294773 3.606645 22 C 2.315159 6.471173 7.940738 7.774675 4.816507 23 C 7.399733 5.388398 5.502328 14.508876 4.333005 24 C 2.454786 6.709725 8.604533 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750761 4.127450 26 C 3.746061 7.844688 9.621562 4.833155 6.830240 27 C 2.830684 6.575707 8.653507 4.833759 5.640892 28 C 4.880602 8.714404 10.557784 3.511179 7.934379 29 C 4.216333 7.586750 9.679869 3.511461 6.932320 30 C 5.073882 8.603465 10.589295 2.591980 7.984031 31 C 6.468447 9.739188 11.730285 1.163398 9.302865 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968103 2.734437 4.159938 9.479698 2.160925 34 H 4.072482 3.303534 3.919849 11.136439 2.194391 35 H 2.799429 5.293154 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986867 11.066704 2.768307 37 H 3.257294 6.387228 7.988551 10.135151 3.502384 38 H 3.792716 1.917766 4.052259 9.743618 1.934182 39 H 5.279521 3.546138 4.960092 11.537759 2.710504 40 H 7.586387 6.078179 5.814090 15.073739 4.730559 41 H 7.581719 5.306684 5.862227 14.000037 4.714273 42 H 6.411217 3.228129 2.153158 12.900919 4.016818 43 H 3.359273 7.332961 8.684364 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910547 4.961050 45 H 4.111163 8.216811 9.829382 5.633541 7.108607 46 H 2.449313 5.886206 8.045946 5.652444 4.880042 47 H 5.847182 9.637790 11.398980 3.494314 8.904798 48 H 4.844581 7.763392 9.920077 3.495027 7.270873 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582764 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689299 8.338094 6.625602 4.732210 27 C 5.223746 5.875217 7.086112 5.359661 4.123700 28 C 7.366292 7.826471 9.445890 7.697775 5.979906 29 C 6.586619 7.140440 8.356281 6.634326 5.509398 30 C 7.548871 8.029290 9.459575 7.706728 6.310196 31 C 8.923278 9.353590 10.760041 9.011958 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362571 6.836581 8.595466 6.947038 4.864009 46 H 4.570771 5.310878 6.255387 4.579376 3.716537 47 H 8.305816 8.711462 10.422777 8.680763 6.876344 48 H 7.048975 7.594075 8.615180 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309117 6.827450 4.543666 4.997738 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809670 1.470285 9.275879 9.177870 25 C 4.912168 4.342336 7.250504 5.585154 5.076783 26 C 9.127200 9.158428 2.511253 10.494133 10.525078 27 C 8.140899 7.606725 2.482740 9.439729 8.975036 28 C 10.326640 10.156588 3.780623 11.685511 11.535638 29 C 9.462342 8.776044 3.762771 10.744366 10.134176 30 C 10.482938 9.991066 4.273865 11.805222 11.364136 31 C 11.829577 11.210138 5.702428 13.137338 12.573367 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348454 3.009595 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803138 7.102329 4.405330 5.371421 43 H 7.581392 8.341027 2.220567 8.923285 9.593642 44 H 5.798490 4.892562 7.953094 6.368144 5.533624 45 H 9.240652 9.541348 2.745902 10.611871 10.883768 46 H 7.390981 6.660389 2.670816 8.642607 8.014195 47 H 11.251054 11.180449 4.655795 12.619623 12.559115 48 H 9.810310 8.867542 4.630082 11.036482 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822909 2.538640 9.811932 0.000000 25 C 2.090977 7.663045 5.632903 7.946341 0.000000 26 C 8.830648 3.025703 11.106257 1.403773 9.025288 27 C 8.031072 3.778099 9.783535 1.403212 7.805832 28 C 9.876374 4.409680 12.213744 2.425948 9.857855 29 C 9.165545 4.960027 11.018935 2.426825 8.749817 30 C 10.033488 5.219238 12.179913 2.803774 9.736775 31 C 11.262190 6.624175 13.451617 4.232355 10.816384 32 H 4.950275 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824960 6.132056 4.663230 3.871271 34 H 2.646829 4.614799 5.108141 6.064804 4.137726 35 H 6.410500 4.871159 5.727891 4.901403 6.527615 36 H 6.153627 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633987 5.933046 5.355803 7.593166 38 H 3.677172 5.671238 5.124639 5.634721 3.139006 39 H 4.687874 7.285995 3.372942 7.434720 4.277024 40 H 5.057938 8.515102 2.162728 9.989809 6.336209 41 H 5.779429 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945171 5.175637 8.212556 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471601 44 H 3.136721 8.480732 6.223409 8.507918 1.081489 45 H 8.950198 2.727994 11.343157 2.165823 9.370938 46 H 7.464010 4.044412 8.887653 2.147325 7.138145 47 H 10.707016 5.068363 13.198933 3.408810 10.747339 48 H 9.519424 5.902180 11.178830 3.409979 8.883683 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709270 5.018227 6.821881 6.252929 7.061931 34 H 7.066427 6.556442 8.293558 7.862282 8.651140 35 H 6.254617 4.670152 7.192380 5.859899 7.028218 36 H 7.706287 6.351250 8.763594 7.593670 8.719457 37 H 6.540801 5.517318 7.632629 6.772120 7.738331 38 H 6.935353 5.327406 7.797737 6.402667 7.570087 39 H 8.812976 7.053309 9.703391 8.130290 9.404397 40 H 11.149514 10.261393 12.389635 11.593478 12.598811 41 H 11.224034 9.516262 12.161632 10.597835 11.881629 42 H 9.152965 8.578521 10.278508 9.768717 10.564564 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584328 8.219546 10.304760 9.042991 10.060127 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381623 3.252018 0.000000 34 H 10.014234 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749276 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046028 2.473907 4.854753 4.877652 1.774137 38 H 8.739846 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319097 4.530185 4.581186 3.546101 40 H 13.957613 4.494126 6.149624 4.650798 6.438540 41 H 13.028014 5.806057 6.602122 6.116136 5.556534 42 H 11.839103 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397665 5.926731 44 H 11.043148 6.969128 4.766307 5.189946 7.122161 45 H 4.580847 6.844873 5.869366 7.053078 6.735439 46 H 4.596605 5.573740 4.579855 6.083525 3.784470 47 H 2.676157 8.956405 7.686190 9.113844 8.220985 48 H 2.676175 8.048882 6.773198 8.408139 6.060887 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187041 4.508469 5.357816 4.701336 43 H 6.815378 5.592311 6.667700 8.347309 9.354730 44 H 7.266266 8.338895 3.663047 4.661386 7.154446 45 H 8.031088 6.780899 7.434443 9.307924 11.178509 46 H 5.501888 4.871626 4.463102 6.051664 9.516053 47 H 9.757542 8.561719 8.811088 10.753990 13.285801 48 H 7.827136 7.163657 6.518279 8.116585 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291557 0.000000 45 H 11.655238 9.150325 2.249898 10.011747 0.000000 46 H 8.507517 8.072085 4.798737 7.528600 4.298429 47 H 13.207484 11.062067 4.700786 11.199828 2.451540 48 H 10.549775 10.209322 6.348170 9.061940 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364664833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2440. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2261 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2440. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000003137 -0.000002105 2 9 0.000000310 -0.000002329 -0.000000763 3 9 -0.000000167 0.000001405 -0.000000205 4 8 -0.000000200 0.000001483 0.000000608 5 7 0.000000048 -0.000001085 0.000002964 6 7 0.000000093 -0.000000226 -0.000001368 7 7 -0.000000196 0.000000355 0.000003770 8 7 -0.000000047 -0.000001110 0.000005215 9 7 -0.000000292 0.000002452 -0.000000036 10 6 -0.000000021 0.000000068 0.000000088 11 6 0.000000107 -0.000000384 -0.000001672 12 6 0.000000115 -0.000001351 0.000001310 13 6 -0.000000055 0.000000410 0.000000016 14 6 -0.000000024 0.000001092 -0.000002853 15 6 0.000000188 -0.000001074 -0.000001662 16 6 0.000000116 -0.000000786 -0.000000412 17 6 -0.000000251 0.000001985 0.000000348 18 6 0.000000197 -0.000001196 -0.000001470 19 6 0.000000086 -0.000000490 -0.000000485 20 6 -0.000000297 0.000002343 0.000000278 21 6 0.000000075 -0.000001842 0.000003819 22 6 0.000000419 -0.000002816 -0.000001872 23 6 -0.000000129 0.000001088 -0.000000132 24 6 0.000000092 -0.000000442 -0.000001168 25 6 -0.000000283 0.000000279 0.000005195 26 6 0.000000228 -0.000001340 -0.000001303 27 6 -0.000000123 0.000001231 -0.000000739 28 6 0.000000119 -0.000000604 -0.000001027 29 6 -0.000000202 0.000001984 -0.000000449 30 6 -0.000000099 0.000001058 -0.000000568 31 6 -0.000000239 0.000001818 -0.000000268 32 1 0.000000249 -0.000001353 -0.000002134 33 1 0.000000128 -0.000001496 0.000001437 34 1 0.000000268 -0.000002511 0.000000893 35 1 -0.000000152 0.000002076 -0.000002454 36 1 -0.000000078 0.000001575 -0.000002913 37 1 0.000000074 0.000000721 -0.000004108 38 1 -0.000000257 0.000001546 0.000001802 39 1 -0.000000383 0.000002946 0.000000655 40 1 0.000000209 -0.000001467 -0.000000812 41 1 -0.000000456 0.000003567 0.000000542 42 1 0.000000229 -0.000003059 0.000003474 43 1 0.000000542 -0.000003811 -0.000002025 44 1 -0.000000379 0.000001179 0.000006097 45 1 0.000000380 -0.000002634 -0.000001620 46 1 -0.000000212 0.000001929 -0.000000654 47 1 0.000000195 -0.000001316 -0.000001109 48 1 -0.000000393 0.000003269 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001648 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 0.000000008 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= 3.77D-11 DEPred=-1.97D-12 R=-1.91D+01 Trust test=-1.91D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.26383951D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69764 0.30236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 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1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 -0.00000 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2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10534 0.00000 -0.00000 0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 0.00000 -0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 0.00000 -0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 -0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 -0.00000 -0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 -0.00000 0.00000 0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 -0.00000 -0.00000 0.00000 -0.00000 2.09628 A84 3.14152 -0.00000 -0.00000 0.00000 0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 -0.00000 0.00000 -0.00000 0.00707 D2 3.12089 0.00000 -0.00000 0.00000 -0.00000 3.12089 D3 -0.00374 -0.00000 0.00000 -0.00000 0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 D5 -2.80442 0.00000 -0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 -0.00000 -0.00000 0.00000 0.00000 -0.72515 D7 1.39733 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-3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 -0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 -0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 -0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 -0.00000 -0.00000 -0.00000 -0.82308 D35 1.22470 -0.00000 -0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 -0.00000 -0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 -0.00000 -0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 0.00000 0.00000 -0.00789 D85 0.00003 0.00000 -0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11639 -0.00000 -0.00000 0.00000 -0.00000 -3.11639 D90 0.02557 -0.00000 -0.00000 0.00000 -0.00000 0.02557 D91 0.02445 -0.00000 -0.00000 0.00000 -0.00000 0.02445 D92 -3.11678 -0.00000 -0.00000 0.00000 -0.00000 -3.11678 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.809517D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715044 2.562904 2 9 0 -3.569145 -1.141891 1.732315 3 9 0 -7.010469 -1.112027 -1.437623 4 8 0 -0.873477 0.289528 -1.258822 5 7 0 -2.130159 2.040754 0.730040 6 7 0 1.550132 -1.017927 0.230146 7 7 0 -1.822769 2.742865 -0.383033 8 7 0 -3.484066 3.761742 0.750032 9 7 0 8.660239 0.931252 -1.670427 10 6 0 -1.561191 -0.210095 -0.138944 11 6 0 -0.886811 -1.562554 0.256362 12 6 0 -1.437742 0.801624 1.025183 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805408 -2.514194 -0.940384 15 6 0 0.478307 -1.383658 0.866436 16 6 0 -3.968969 -0.907077 0.462167 17 6 0 -3.519361 -0.243083 -1.770074 18 6 0 2.652041 -0.968856 1.055481 19 6 0 -5.304214 -1.134355 0.171261 20 6 0 -4.851054 -0.457118 -2.113408 21 6 0 -3.121538 2.659965 1.389440 22 6 0 2.404127 -1.316501 2.361228 23 6 0 -5.722503 -0.899727 -1.130317 24 6 0 3.948665 -0.565586 0.491677 25 6 0 -2.664993 3.762547 -0.327553 26 6 0 5.114081 -0.524592 1.273153 27 6 0 4.033028 -0.209954 -0.863096 28 6 0 6.325900 -0.140908 0.723255 29 6 0 5.239903 0.175368 -1.424875 30 6 0 6.396335 0.212353 -0.632989 31 6 0 7.644080 0.608561 -1.204825 32 1 0 -1.527241 -2.012061 1.021190 33 1 0 -0.379688 1.026514 1.181830 34 1 0 -1.858868 0.401619 1.947332 35 1 0 -0.152153 -2.101172 -1.710371 36 1 0 -1.796915 -2.678399 -1.369974 37 1 0 -0.404155 -3.480206 -0.623025 38 1 0 -1.071870 1.244840 -1.315716 39 1 0 -2.815575 0.094679 -2.522317 40 1 0 -5.989142 -1.481716 0.935497 41 1 0 -5.210967 -0.286989 -3.121827 42 1 0 -3.534974 2.283546 2.314780 43 1 0 3.087242 -1.361436 3.197302 44 1 0 -2.679230 4.528692 -1.090729 45 1 0 5.081674 -0.795697 2.323106 46 1 0 3.134191 -0.240106 -1.468348 47 1 0 7.219915 -0.113444 1.336948 48 1 0 5.293149 0.448482 -2.473451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076303 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336560 8.722052 3.130550 4.811441 7 N 5.931096 4.755613 6.548632 2.772548 1.351436 8 N 7.156881 5.001773 6.401169 4.786119 2.189809 9 N 9.352730 12.862131 15.805072 9.564151 11.109723 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672954 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959652 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140698 5.872962 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641255 11.141069 5.200820 6.618303 25 C 7.073228 5.395745 6.623963 4.017294 2.090244 26 C 4.702503 8.717241 12.437769 6.551682 7.704219 27 C 4.977127 8.086884 11.095163 4.947714 6.751936 28 C 6.077594 9.996603 13.545154 7.479634 8.732962 29 C 6.294650 9.449992 12.317840 6.116700 7.901971 30 C 6.767109 10.331477 13.496066 7.297108 8.826211 31 C 8.191692 11.722938 14.757046 8.523700 10.066311 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271527 3.895850 7.443262 2.596875 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384792 4.944506 6.934645 2.537647 5.198429 36 H 4.784301 3.889196 5.444194 3.110254 5.176052 37 H 3.821162 4.586121 7.065071 3.851675 5.940613 38 H 5.208546 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867144 3.474773 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186277 6.699519 44 H 8.006408 6.396643 7.120230 4.610804 3.131536 45 H 4.433271 8.677878 12.667402 7.033616 7.911628 46 H 4.909591 7.482792 10.182108 4.047940 6.143990 47 H 6.775666 10.845176 14.532696 8.509019 9.614197 48 H 7.118505 9.937706 12.445366 6.287119 8.240339 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961225 2.254297 0.000000 9 N 7.613482 10.716007 12.702537 0.000000 10 C 3.235607 2.974555 4.501468 10.398354 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587511 2.428937 3.609078 10.452384 1.547258 13 C 4.676025 3.424879 4.416610 11.840965 1.535096 14 C 3.026140 5.383524 7.029942 10.099631 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317709 4.702750 12.939254 2.577695 17 C 5.504636 3.703807 4.731892 12.236488 2.548745 18 C 1.377602 5.989167 7.753945 6.865817 4.444512 19 C 6.855587 5.240280 5.255442 14.236028 3.867907 20 C 6.839732 4.733350 5.278894 13.589660 3.844831 21 C 6.057669 2.198939 1.324455 12.294776 3.606645 22 C 2.315159 6.471172 7.940738 7.774675 4.816507 23 C 7.399733 5.388398 5.502328 14.508876 4.333005 24 C 2.454786 6.709726 8.604534 5.395753 5.557209 25 C 6.397753 1.323696 1.353540 11.750763 4.127450 26 C 3.746061 7.844687 9.621562 4.833155 6.830240 27 C 2.830684 6.575710 8.653511 4.833759 5.640894 28 C 4.880602 8.714404 10.557785 3.511179 7.934379 29 C 4.216333 7.586753 9.679873 3.511461 6.932322 30 C 5.073882 8.603467 10.589298 2.591980 7.984032 31 C 6.468447 9.739190 11.730288 1.163398 9.302866 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968104 2.734437 4.159938 9.479701 2.160925 34 H 4.072483 3.303534 3.919849 11.136441 2.194391 35 H 2.799428 5.293154 7.178369 9.319627 2.833892 36 H 4.064513 5.510428 6.986867 11.066703 2.768307 37 H 3.257293 6.387228 7.988551 10.135150 3.502384 38 H 3.792716 1.917766 4.052259 9.743619 1.934183 39 H 5.279521 3.546137 4.960091 11.537759 2.710504 40 H 7.586387 6.078179 5.814090 15.073740 4.730559 41 H 7.581719 5.306684 5.862227 14.000037 4.714273 42 H 6.411218 3.228129 2.153158 12.900923 4.016818 43 H 3.359273 7.332960 8.684364 7.746580 5.836442 44 H 7.099098 2.103221 2.150437 11.910550 4.961050 45 H 4.111163 8.216809 9.829380 5.633541 7.108606 46 H 2.449313 5.886211 8.045951 5.652444 4.880044 47 H 5.847182 9.637789 11.398980 3.494314 8.904798 48 H 4.844581 7.763397 9.920082 3.495027 7.270875 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582766 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689299 8.338094 6.625603 4.732210 27 C 5.223746 5.875220 7.086113 5.359660 4.123700 28 C 7.366292 7.826471 9.445890 7.697775 5.979906 29 C 6.586619 7.140443 8.356282 6.634325 5.509398 30 C 7.548871 8.029292 9.459575 7.706728 6.310196 31 C 8.923279 9.353592 10.760041 9.011957 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362571 6.836580 8.595465 6.947038 4.864009 46 H 4.570771 5.310882 6.255389 4.579374 3.716537 47 H 8.305816 8.711462 10.422777 8.680763 6.876344 48 H 7.048975 7.594079 8.615181 6.951269 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827451 4.543666 4.997738 22 C 6.662613 7.301204 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809670 1.470285 9.275879 9.177870 25 C 4.912168 4.342336 7.250504 5.585155 5.076782 26 C 9.127200 9.158427 2.511253 10.494134 10.525078 27 C 8.140900 7.606726 2.482740 9.439729 8.975036 28 C 10.326640 10.156588 3.780623 11.685511 11.535638 29 C 9.462343 8.776045 3.762771 10.744367 10.134177 30 C 10.482939 9.991066 4.273865 11.805222 11.364136 31 C 11.829578 11.210138 5.702428 13.137339 12.573367 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994499 36 H 3.348453 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102331 4.405330 5.371420 43 H 7.581393 8.341027 2.220567 8.923285 9.593642 44 H 5.798491 4.892562 7.953094 6.368144 5.533624 45 H 9.240651 9.541347 2.745902 10.611871 10.883767 46 H 7.390982 6.660390 2.670816 8.642608 8.014196 47 H 11.251054 11.180449 4.655795 12.619623 12.559115 48 H 9.810311 8.867543 4.630082 11.036483 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822911 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632904 7.946342 0.000000 26 C 8.830648 3.025702 11.106257 1.403773 9.025288 27 C 8.031075 3.778099 9.783536 1.403212 7.805835 28 C 9.876375 4.409680 12.213744 2.425948 9.857855 29 C 9.165549 4.960027 11.018936 2.426825 8.749820 30 C 10.033490 5.219238 12.179913 2.803774 9.736777 31 C 11.262193 6.624175 13.451618 4.232355 10.816387 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824960 6.132056 4.663232 3.871271 34 H 2.646829 4.614799 5.108141 6.064805 4.137726 35 H 6.410500 4.871159 5.727891 4.901403 6.527615 36 H 6.153627 5.781469 4.316405 6.398548 6.582248 37 H 7.009700 4.633987 5.933046 5.355803 7.593166 38 H 3.677171 5.671237 5.124639 5.634721 3.139006 39 H 4.687873 7.285995 3.372942 7.434720 4.277023 40 H 5.057938 8.515102 2.162728 9.989809 6.336210 41 H 5.779428 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945172 5.175636 8.212558 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471601 44 H 3.136721 8.480731 6.223409 8.507918 1.081489 45 H 8.950197 2.727994 11.343157 2.165823 9.370936 46 H 7.464015 4.044412 8.887654 2.147325 7.138150 47 H 10.707016 5.068363 13.198933 3.408810 10.747338 48 H 9.519429 5.902180 11.178831 3.409979 8.883689 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709270 5.018230 6.821881 6.252932 7.061933 34 H 7.066428 6.556444 8.293559 7.862285 8.651142 35 H 6.254617 4.670151 7.192380 5.859898 7.028217 36 H 7.706287 6.351249 8.763594 7.593669 8.719457 37 H 6.540801 5.517316 7.632629 6.772118 7.738330 38 H 6.935353 5.327407 7.797736 6.402669 7.570088 39 H 8.812975 7.053309 9.703391 8.130290 9.404397 40 H 11.149514 10.261394 12.389636 11.593478 12.598811 41 H 11.224033 9.516262 12.161632 10.597835 11.881629 42 H 9.152965 8.578525 10.278510 9.768721 10.564567 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584327 8.219549 10.304759 9.042995 10.060129 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381626 3.252018 0.000000 34 H 10.014237 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046026 2.473907 4.854753 4.877653 1.774137 38 H 8.739847 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319097 4.530184 4.581186 3.546101 40 H 13.957613 4.494126 6.149624 4.650798 6.438539 41 H 13.028014 5.806058 6.602122 6.116136 5.556534 42 H 11.839106 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397666 5.926731 44 H 11.043150 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869364 7.053078 6.735440 46 H 4.596605 5.573739 4.579859 6.083528 3.784468 47 H 2.676157 8.956405 7.686190 9.113844 8.220985 48 H 2.676175 8.048882 6.773202 8.408142 6.060885 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701335 43 H 6.815378 5.592311 6.667699 8.347309 9.354730 44 H 7.266266 8.338895 3.663047 4.661385 7.154447 45 H 8.031089 6.780900 7.434441 9.307924 11.178509 46 H 5.501886 4.871623 4.463105 6.051665 9.516053 47 H 9.757542 8.561719 8.811087 10.753990 13.285801 48 H 7.827135 7.163654 6.518282 8.116586 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291557 0.000000 45 H 11.655237 9.150324 2.249898 10.011745 0.000000 46 H 8.507518 8.072090 4.798737 7.528605 4.298429 47 H 13.207484 11.062068 4.700786 11.199826 2.451540 48 H 10.549775 10.209327 6.348170 9.061945 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364273854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 905. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 1 cycles NFock= 1 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003156 -0.000002111 2 9 0.000000317 -0.000002314 -0.000000754 3 9 -0.000000173 0.000001413 -0.000000198 4 8 -0.000000209 0.000001471 0.000000602 5 7 0.000000046 -0.000001036 0.000002914 6 7 0.000000073 -0.000000220 -0.000001356 7 7 -0.000000249 0.000000307 0.000003775 8 7 -0.000000035 -0.000001057 0.000005221 9 7 -0.000000310 0.000002474 -0.000000024 10 6 -0.000000017 0.000000067 0.000000093 11 6 0.000000111 -0.000000370 -0.000001662 12 6 0.000000105 -0.000001328 0.000001314 13 6 -0.000000056 0.000000408 0.000000007 14 6 -0.000000023 0.000001091 -0.000002853 15 6 0.000000197 -0.000001072 -0.000001674 16 6 0.000000122 -0.000000780 -0.000000422 17 6 -0.000000240 0.000001965 0.000000354 18 6 0.000000206 -0.000001195 -0.000001477 19 6 0.000000074 -0.000000471 -0.000000482 20 6 -0.000000298 0.000002332 0.000000273 21 6 0.000000117 -0.000001888 0.000003875 22 6 0.000000421 -0.000002826 -0.000001872 23 6 -0.000000123 0.000001091 -0.000000130 24 6 0.000000086 -0.000000449 -0.000001170 25 6 -0.000000266 0.000000246 0.000005169 26 6 0.000000233 -0.000001392 -0.000001317 27 6 -0.000000132 0.000001266 -0.000000731 28 6 0.000000128 -0.000000641 -0.000001024 29 6 -0.000000231 0.000002035 -0.000000445 30 6 -0.000000121 0.000001060 -0.000000550 31 6 -0.000000186 0.000001820 -0.000000298 32 1 0.000000250 -0.000001354 -0.000002135 33 1 0.000000121 -0.000001502 0.000001434 34 1 0.000000273 -0.000002509 0.000000892 35 1 -0.000000153 0.000002071 -0.000002452 36 1 -0.000000079 0.000001575 -0.000002914 37 1 0.000000072 0.000000720 -0.000004107 38 1 -0.000000258 0.000001545 0.000001800 39 1 -0.000000384 0.000002933 0.000000648 40 1 0.000000209 -0.000001456 -0.000000808 41 1 -0.000000455 0.000003560 0.000000540 42 1 0.000000231 -0.000003047 0.000003485 43 1 0.000000544 -0.000003813 -0.000002019 44 1 -0.000000384 0.000001179 0.000006090 45 1 0.000000390 -0.000002673 -0.000001626 46 1 -0.000000215 0.000001958 -0.000000646 47 1 0.000000204 -0.000001347 -0.000001114 48 1 -0.000000399 0.000003307 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006090 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000056 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 Trust test= 0.00D+00 RLast= 4.64D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.10318764D-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: 0.09374 0.90626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 -0.00000 2.05010 R51 2.69963 0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 -0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 -0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 -0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 -0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 -0.00000 0.00000 2.05661 A44 2.09197 -0.00000 -0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 -0.00000 0.00000 -0.00000 1.99992 A46 2.07765 0.00000 -0.00000 0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 -0.00000 0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 -0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 0.00000 -0.00000 2.06902 A61 2.08493 0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15827 0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 -0.00000 -0.00000 -0.00000 2.11086 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.444444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562903 2 9 0 -3.569145 -1.141889 1.732315 3 9 0 -7.010470 -1.112025 -1.437620 4 8 0 -0.873477 0.289526 -1.258823 5 7 0 -2.130157 2.040754 0.730038 6 7 0 1.550131 -1.017927 0.230146 7 7 0 -1.822768 2.742864 -0.383036 8 7 0 -3.484063 3.761743 0.750031 9 7 0 8.660238 0.931258 -1.670424 10 6 0 -1.561191 -0.210096 -0.138945 11 6 0 -0.886811 -1.562555 0.256362 12 6 0 -1.437740 0.801624 1.025181 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805409 -2.514196 -0.940384 15 6 0 0.478306 -1.383659 0.866435 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519361 -0.243084 -1.770074 18 6 0 2.652040 -0.968857 1.055481 19 6 0 -5.304214 -1.134353 0.171262 20 6 0 -4.851055 -0.457119 -2.113407 21 6 0 -3.121535 2.659967 1.389439 22 6 0 2.404127 -1.316504 2.361227 23 6 0 -5.722504 -0.899727 -1.130315 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664991 3.762547 -0.327555 26 6 0 5.114081 -0.524594 1.273153 27 6 0 4.033026 -0.209951 -0.863095 28 6 0 6.325899 -0.140909 0.723255 29 6 0 5.239902 0.175373 -1.424873 30 6 0 6.396333 0.212356 -0.632988 31 6 0 7.644078 0.608565 -1.204823 32 1 0 -1.527242 -2.012062 1.021189 33 1 0 -0.379686 1.026513 1.181828 34 1 0 -1.858866 0.401620 1.947331 35 1 0 -0.152153 -2.101174 -1.710371 36 1 0 -1.796915 -2.678400 -1.369974 37 1 0 -0.404157 -3.480208 -0.623025 38 1 0 -1.071870 1.244838 -1.315718 39 1 0 -2.815576 0.094676 -2.522318 40 1 0 -5.989142 -1.481713 0.935499 41 1 0 -5.210969 -0.286990 -3.121826 42 1 0 -3.534970 2.283548 2.314780 43 1 0 3.087242 -1.361440 3.197301 44 1 0 -2.679228 4.528691 -1.090733 45 1 0 5.081675 -0.795702 2.323105 46 1 0 3.134190 -0.240101 -1.468346 47 1 0 7.219914 -0.113446 1.336948 48 1 0 5.293147 0.448489 -2.473449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076305 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130550 4.811439 7 N 5.931098 4.755612 6.548631 2.772548 1.351436 8 N 7.156882 5.001772 6.401170 4.786119 2.189809 9 N 9.352730 12.862129 15.805072 9.564149 11.109717 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672955 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401001 5.659778 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959653 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140699 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200819 6.618300 25 C 7.073230 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717240 12.437769 6.551683 7.704217 27 C 4.977127 8.086882 11.095163 4.947712 6.751932 28 C 6.077594 9.996602 13.545154 7.479634 8.732960 29 C 6.294650 9.449990 12.317839 6.116699 7.901966 30 C 6.767109 10.331476 13.496066 7.297107 8.826207 31 C 8.191692 11.722936 14.757046 8.523699 10.066307 32 H 2.767192 2.330723 6.076315 3.305023 4.107748 33 H 3.271529 3.895850 7.443262 2.596874 2.072908 34 H 3.416541 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944507 6.934646 2.537647 5.198429 36 H 4.784300 3.889198 5.444195 3.110254 5.176052 37 H 3.821160 4.586122 7.065071 3.851675 5.940613 38 H 5.208548 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867144 3.474774 6.139179 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186278 6.699520 44 H 8.006410 6.396642 7.120230 4.610804 3.131536 45 H 4.433271 8.677877 12.667402 7.033617 7.911628 46 H 4.909591 7.482790 10.182108 4.047938 6.143984 47 H 6.775666 10.845174 14.532696 8.509019 9.614196 48 H 7.118505 9.937704 12.445366 6.287116 8.240332 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716002 12.702530 0.000000 10 C 3.235606 2.974555 4.501468 10.398352 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609079 10.452380 1.547258 13 C 4.676025 3.424878 4.416611 11.840964 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702751 12.939253 2.577695 17 C 5.504636 3.703807 4.731893 12.236488 2.548745 18 C 1.377602 5.989166 7.753943 6.865817 4.444512 19 C 6.855587 5.240279 5.255443 14.236027 3.867907 20 C 6.839732 4.733349 5.278895 13.589660 3.844831 21 C 6.057667 2.198939 1.324455 12.294770 3.606645 22 C 2.315159 6.471173 7.940738 7.774675 4.816507 23 C 7.399733 5.388398 5.502328 14.508876 4.333005 24 C 2.454786 6.709724 8.604531 5.395753 5.557209 25 C 6.397751 1.323696 1.353540 11.750757 4.127450 26 C 3.746061 7.844687 9.621560 4.833155 6.830240 27 C 2.830684 6.575705 8.653505 4.833759 5.640892 28 C 4.880602 8.714402 10.557782 3.511179 7.934379 29 C 4.216333 7.586748 9.679866 3.511461 6.932320 30 C 5.073882 8.603463 10.589292 2.591980 7.984030 31 C 6.468447 9.739186 11.730281 1.163398 9.302864 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968102 2.734437 4.159938 9.479696 2.160925 34 H 4.072481 3.303534 3.919849 11.136437 2.194391 35 H 2.799429 5.293153 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768307 37 H 3.257295 6.387228 7.988551 10.135153 3.502384 38 H 3.792716 1.917766 4.052259 9.743617 1.934183 39 H 5.279521 3.546137 4.960092 11.537759 2.710504 40 H 7.586387 6.078179 5.814090 15.073739 4.730559 41 H 7.581719 5.306683 5.862228 14.000038 4.714273 42 H 6.411216 3.228129 2.153158 12.900916 4.016818 43 H 3.359273 7.332961 8.684364 7.746580 5.836442 44 H 7.099097 2.103221 2.150437 11.910544 4.961049 45 H 4.111163 8.216810 9.829380 5.633541 7.108607 46 H 2.449313 5.886205 8.045944 5.652444 4.880042 47 H 5.847182 9.637788 11.398977 3.494314 8.904797 48 H 4.844581 7.763390 9.920074 3.495027 7.270872 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582763 7.054378 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689297 8.338093 6.625603 4.732210 27 C 5.223746 5.875216 7.086112 5.359662 4.123700 28 C 7.366292 7.826469 9.445890 7.697775 5.979906 29 C 6.586619 7.140438 8.356281 6.634327 5.509398 30 C 7.548871 8.029288 9.459575 7.706729 6.310196 31 C 8.923279 9.353588 10.760040 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362571 6.836580 8.595465 6.947038 4.864009 46 H 4.570771 5.310877 6.255387 4.579376 3.716537 47 H 8.305816 8.711460 10.422776 8.680764 6.876344 48 H 7.048975 7.594074 8.615180 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997739 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809670 1.470285 9.275879 9.177870 25 C 4.912168 4.342336 7.250503 5.585154 5.076783 26 C 9.127199 9.158428 2.511253 10.494133 10.525078 27 C 8.140898 7.606725 2.482740 9.439728 8.975036 28 C 10.326639 10.156588 3.780623 11.685511 11.535638 29 C 9.462342 8.776045 3.762771 10.744366 10.134177 30 C 10.482938 9.991066 4.273865 11.805222 11.364136 31 C 11.829577 11.210138 5.702428 13.137338 12.573367 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798112 4.169419 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348454 3.009595 5.347763 4.130452 3.848967 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102328 4.405331 5.371422 43 H 7.581392 8.341028 2.220567 8.923285 9.593642 44 H 5.798491 4.892562 7.953093 6.368144 5.533624 45 H 9.240651 9.541348 2.745902 10.611871 10.883768 46 H 7.390981 6.660390 2.670816 8.642607 8.014196 47 H 11.251053 11.180449 4.655795 12.619622 12.559115 48 H 9.810310 8.867542 4.630082 11.036482 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822908 2.538639 9.811932 0.000000 25 C 2.090977 7.663045 5.632904 7.946340 0.000000 26 C 8.830646 3.025703 11.106257 1.403773 9.025287 27 C 8.031070 3.778099 9.783535 1.403212 7.805830 28 C 9.876371 4.409680 12.213744 2.425948 9.857853 29 C 9.165543 4.960027 11.018935 2.426825 8.749814 30 C 10.033485 5.219238 12.179913 2.803774 9.736773 31 C 11.262187 6.624175 13.451617 4.232355 10.816381 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824960 6.132056 4.663229 3.871271 34 H 2.646829 4.614799 5.108141 6.064802 4.137726 35 H 6.410500 4.871159 5.727892 4.901404 6.527615 36 H 6.153628 5.781468 4.316406 6.398548 6.582248 37 H 7.009700 4.633987 5.933047 5.355804 7.593166 38 H 3.677172 5.671238 5.124639 5.634721 3.139006 39 H 4.687874 7.285996 3.372942 7.434720 4.277024 40 H 5.057939 8.515102 2.162728 9.989808 6.336209 41 H 5.779429 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945171 5.175637 8.212555 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480732 6.223409 8.507916 1.081489 45 H 8.950197 2.727994 11.343157 2.165823 9.370937 46 H 7.464008 4.044412 8.887654 2.147325 7.138143 47 H 10.707014 5.068363 13.198932 3.408810 10.747337 48 H 9.519422 5.902180 11.178830 3.409979 8.883681 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709268 5.018225 6.821879 6.252927 7.061929 34 H 7.066426 6.556441 8.293557 7.862281 8.651138 35 H 6.254617 4.670153 7.192381 5.859900 7.028218 36 H 7.706287 6.351251 8.763594 7.593670 8.719458 37 H 6.540802 5.517319 7.632630 6.772121 7.738333 38 H 6.935353 5.327405 7.797736 6.402666 7.570086 39 H 8.812976 7.053309 9.703391 8.130290 9.404397 40 H 11.149513 10.261393 12.389635 11.593477 12.598811 41 H 11.224034 9.516262 12.161633 10.597836 11.881630 42 H 9.152963 8.578520 10.278506 9.768714 10.564561 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584326 8.219544 10.304758 9.042989 10.060124 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381621 3.252019 0.000000 34 H 10.014233 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527126 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739845 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319096 4.530185 4.581186 3.546101 40 H 13.957612 4.494126 6.149624 4.650798 6.438540 41 H 13.028014 5.806057 6.602122 6.116136 5.556535 42 H 11.839100 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397665 5.926731 44 H 11.043145 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844873 5.869364 7.053077 6.735439 46 H 4.596605 5.573740 4.579853 6.083524 3.784470 47 H 2.676157 8.956405 7.686188 9.113842 8.220985 48 H 2.676175 8.048882 6.773196 8.408138 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357817 4.701337 43 H 6.815378 5.592311 6.667701 8.347309 9.354729 44 H 7.266265 8.338895 3.663047 4.661385 7.154446 45 H 8.031089 6.780900 7.434443 9.307925 11.178508 46 H 5.501888 4.871627 4.463102 6.051664 9.516053 47 H 9.757543 8.561720 8.811087 10.753991 13.285800 48 H 7.827137 7.163658 6.518278 8.116585 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291558 0.000000 45 H 11.655238 9.150323 2.249898 10.011746 0.000000 46 H 8.507518 8.072084 4.798737 7.528599 4.298429 47 H 13.207484 11.062065 4.700786 11.199825 2.451540 48 H 10.549775 10.209320 6.348170 9.061937 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364870752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1277 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 1 cycles NFock= 1 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003116 -0.000002094 2 9 0.000000309 -0.000002350 -0.000000752 3 9 -0.000000149 0.000001390 -0.000000219 4 8 -0.000000195 0.000001495 0.000000602 5 7 -0.000000029 -0.000001024 0.000002980 6 7 0.000000101 -0.000000292 -0.000001395 7 7 -0.000000085 0.000000452 0.000003759 8 7 -0.000000098 -0.000001204 0.000005270 9 7 -0.000000262 0.000002378 -0.000000068 10 6 -0.000000012 0.000000070 0.000000086 11 6 0.000000113 -0.000000396 -0.000001686 12 6 0.000000117 -0.000001379 0.000001321 13 6 -0.000000045 0.000000427 0.000000019 14 6 -0.000000017 0.000001103 -0.000002861 15 6 0.000000186 -0.000001048 -0.000001651 16 6 0.000000109 -0.000000780 -0.000000405 17 6 -0.000000267 0.000002009 0.000000340 18 6 0.000000195 -0.000001194 -0.000001469 19 6 0.000000080 -0.000000524 -0.000000504 20 6 -0.000000289 0.000002357 0.000000283 21 6 0.000000006 -0.000001885 0.000003839 22 6 0.000000405 -0.000002788 -0.000001853 23 6 -0.000000136 0.000001089 -0.000000123 24 6 0.000000100 -0.000000421 -0.000001175 25 6 -0.000000229 0.000000258 0.000005166 26 6 0.000000215 -0.000001290 -0.000001273 27 6 -0.000000110 0.000001206 -0.000000758 28 6 0.000000113 -0.000000574 -0.000001027 29 6 -0.000000186 0.000001933 -0.000000451 30 6 -0.000000075 0.000001069 -0.000000602 31 6 -0.000000302 0.000001850 -0.000000226 32 1 0.000000247 -0.000001359 -0.000002129 33 1 0.000000129 -0.000001492 0.000001440 34 1 0.000000270 -0.000002514 0.000000878 35 1 -0.000000161 0.000002076 -0.000002444 36 1 -0.000000077 0.000001572 -0.000002911 37 1 0.000000078 0.000000722 -0.000004109 38 1 -0.000000262 0.000001544 0.000001820 39 1 -0.000000382 0.000002959 0.000000658 40 1 0.000000213 -0.000001478 -0.000000817 41 1 -0.000000454 0.000003573 0.000000542 42 1 0.000000235 -0.000003054 0.000003430 43 1 0.000000542 -0.000003804 -0.000002024 44 1 -0.000000376 0.000001193 0.000006092 45 1 0.000000375 -0.000002615 -0.000001620 46 1 -0.000000208 0.000001920 -0.000000653 47 1 0.000000197 -0.000001311 -0.000001100 48 1 -0.000000393 0.000003245 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000073 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= 3.18D-12 DEPred=-3.44D-12 R=-9.24D-01 Trust test=-9.24D-01 RLast= 5.44D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.75668849D-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: 0.51207 0.48793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 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D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 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 0.000022 0.000004 NO Predicted change in Energy=-2.407666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715010 2.562914 2 9 0 -3.569151 -1.141902 1.732308 3 9 0 -7.010458 -1.112045 -1.437647 4 8 0 -0.873475 0.289545 -1.258809 5 7 0 -2.130178 2.040757 0.730053 6 7 0 1.550136 -1.017920 0.230149 7 7 0 -1.822784 2.742875 -0.383015 8 7 0 -3.484099 3.761733 0.750041 9 7 0 8.660253 0.931201 -1.670448 10 6 0 -1.561193 -0.210086 -0.138936 11 6 0 -0.886807 -1.562542 0.256369 12 6 0 -1.437755 0.801630 1.025195 13 6 0 -3.038172 -0.457744 -0.476160 14 6 0 -0.805400 -2.514181 -0.940378 15 6 0 0.478310 -1.383641 0.866441 16 6 0 -3.968969 -0.907084 0.462159 17 6 0 -3.519354 -0.243077 -1.770076 18 6 0 2.652045 -0.968842 1.055483 19 6 0 -5.304211 -1.134370 0.171245 20 6 0 -4.851044 -0.457119 -2.113418 21 6 0 -3.121568 2.659957 1.389447 22 6 0 2.404130 -1.316471 2.361234 23 6 0 -5.722495 -0.899739 -1.130334 24 6 0 3.948671 -0.565583 0.491675 25 6 0 -2.665016 3.762550 -0.327537 26 6 0 5.114089 -0.524596 1.273148 27 6 0 4.033033 -0.209958 -0.863101 28 6 0 6.325910 -0.140924 0.723245 29 6 0 5.239910 0.175351 -1.424884 30 6 0 6.396344 0.212330 -0.633001 31 6 0 7.644091 0.608523 -1.204842 32 1 0 -1.527235 -2.012053 1.021196 33 1 0 -0.379703 1.026525 1.181848 34 1 0 -1.858884 0.401619 1.947340 35 1 0 -0.152148 -2.101155 -1.710366 36 1 0 -1.796906 -2.678391 -1.369968 37 1 0 -0.404142 -3.480192 -0.623021 38 1 0 -1.071872 1.244856 -1.315700 39 1 0 -2.815566 0.094692 -2.522314 40 1 0 -5.989141 -1.481738 0.935476 41 1 0 -5.210953 -0.286987 -3.121839 42 1 0 -3.535009 2.283529 2.314782 43 1 0 3.087245 -1.361398 3.197309 44 1 0 -2.679253 4.528699 -1.090710 45 1 0 5.081683 -0.795697 2.323101 46 1 0 3.134195 -0.240106 -1.468350 47 1 0 7.219927 -0.113465 1.336936 48 1 0 5.293156 0.448460 -2.473461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752982 4.678900 0.000000 4 O 4.611297 4.273463 6.297539 0.000000 5 N 5.076290 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336567 8.722051 3.130551 4.811457 7 N 5.931081 4.755615 6.548635 2.772549 1.351436 8 N 7.156869 5.001771 6.401164 4.786118 2.189808 9 N 9.352730 12.862147 15.805070 9.564159 11.109767 10 C 3.861726 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369595 2.392941 3.841108 12 C 3.672942 2.969877 6.386139 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916043 4.082244 6.380910 2.822572 5.029198 15 C 1.749974 4.146095 7.839913 3.023833 4.306892 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260296 9.979989 4.400997 5.659792 19 C 6.536650 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661311 21 C 5.959642 3.843438 6.110968 4.205476 1.342037 22 C 1.712012 6.008835 10.154199 5.140690 5.872962 23 C 7.497748 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641267 11.141069 5.200820 6.618326 25 C 7.073214 5.395745 6.623963 4.017294 2.090244 26 C 4.702503 8.717255 12.437771 6.551683 7.704245 27 C 4.977127 8.086894 11.095160 4.947718 6.751965 28 C 6.077594 9.996618 13.545156 7.479638 8.732995 29 C 6.294650 9.450004 12.317836 6.116707 7.902006 30 C 6.767109 10.331491 13.496065 7.297114 8.826247 31 C 8.191692 11.722953 14.757045 8.523708 10.066353 32 H 2.767194 2.330721 6.076320 3.305023 4.107745 33 H 3.271510 3.895851 7.443262 2.596875 2.072908 34 H 3.416532 2.313808 6.347286 3.356036 2.059651 35 H 4.384797 4.944500 6.934634 2.537649 5.198431 36 H 4.784306 3.889185 5.444185 3.110261 5.176051 37 H 3.821172 4.586115 7.065065 3.851677 5.940613 38 H 5.208533 4.606882 6.390357 0.977352 2.436919 39 H 6.469768 4.494314 4.497759 2.325109 3.851599 40 H 6.938157 2.570367 2.609880 5.841436 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454047 42 H 5.867137 3.474769 6.139169 4.881627 2.131632 43 H 2.446142 6.819238 11.113442 6.186267 6.699515 44 H 8.006393 6.396644 7.120232 4.610804 3.131536 45 H 4.433271 8.677892 12.667406 7.033615 7.911650 46 H 4.909591 7.482799 10.182103 4.047945 6.144016 47 H 6.775666 10.845192 14.532699 8.509022 9.614231 48 H 7.118505 9.937717 12.445361 6.287127 8.240376 6 7 8 9 10 6 N 0.000000 7 N 5.088825 0.000000 8 N 6.961242 2.254297 0.000000 9 N 7.613482 10.716050 12.702597 0.000000 10 C 3.235612 2.974556 4.501466 10.398366 0.000000 11 C 2.497197 4.452132 5.944539 10.053743 1.562114 12 C 3.587527 2.428937 3.609078 10.452418 1.547258 13 C 4.676028 3.424881 4.416606 11.840973 1.535096 14 C 3.026134 5.383527 7.029939 10.099617 2.553896 15 C 1.299012 4.887158 6.495315 8.873472 2.558826 16 C 5.525091 4.317711 4.702747 12.939264 2.577695 17 C 5.504635 3.703809 4.731886 12.236490 2.548745 18 C 1.377602 5.989174 7.753960 6.865816 4.444515 19 C 6.855589 5.240283 5.255439 14.236035 3.867906 20 C 6.839730 4.733352 5.278888 13.589658 3.844831 21 C 6.057686 2.198940 1.324455 12.294831 3.606643 22 C 2.315159 6.471166 7.940739 7.774675 4.816505 23 C 7.399733 5.388401 5.502322 14.508877 4.333005 24 C 2.454786 6.709745 8.604562 5.395753 5.557216 25 C 6.397766 1.323696 1.353540 11.750816 4.127449 26 C 3.746061 7.844708 9.621595 4.833155 6.830247 27 C 2.830684 6.575736 8.653545 4.833759 5.640902 28 C 4.880602 8.714432 10.557828 3.511179 7.934389 29 C 4.216333 7.586786 9.679916 3.511461 6.932332 30 C 5.073882 8.603501 10.589345 2.591980 7.984042 31 C 6.468447 9.739229 11.730342 1.163398 9.302877 32 H 3.329305 4.966739 6.102414 10.940412 2.143396 33 H 2.968125 2.734435 4.159939 9.479741 2.160925 34 H 4.072499 3.303534 3.919849 11.136476 2.194391 35 H 2.799422 5.293157 7.178367 9.319613 2.833891 36 H 4.064508 5.510433 6.986863 11.066690 2.768307 37 H 3.257282 6.387230 7.988549 10.135125 3.502384 38 H 3.792720 1.917767 4.052258 9.743638 1.934183 39 H 5.279518 3.546138 4.960085 11.537758 2.710504 40 H 7.586390 6.078183 5.814088 15.073748 4.730559 41 H 7.581715 5.306686 5.862219 14.000031 4.714273 42 H 6.411237 3.228129 2.153158 12.900979 4.016815 43 H 3.359273 7.332950 8.684362 7.746579 5.836439 44 H 7.099110 2.103221 2.150437 11.910603 4.961049 45 H 4.111162 8.216825 9.829410 5.633541 7.108612 46 H 2.449313 5.886235 8.045980 5.652444 4.880052 47 H 5.847182 9.637818 11.399025 3.494314 8.904807 48 H 4.844582 7.763434 9.920128 3.495027 7.270886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070781 0.000000 15 C 1.505901 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815500 4.490973 17 C 3.574601 3.638407 1.397082 3.634812 4.922746 18 C 3.676212 4.456675 5.914872 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835172 5.829493 20 C 4.749002 4.804777 2.442769 4.687724 6.175761 21 C 4.909941 2.534026 3.634213 6.128982 5.439057 22 C 3.914240 4.586004 6.197327 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178835 6.532324 24 C 4.942787 5.582786 7.054382 5.333761 3.585118 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174295 6.689321 8.338099 6.625594 4.732210 27 C 5.223746 5.875244 7.086117 5.359650 4.123700 28 C 7.366292 7.826498 9.445897 7.697764 5.979906 29 C 6.586619 7.140471 8.356287 6.634313 5.509398 30 C 7.548870 8.029321 9.459582 7.706716 6.310196 31 C 8.923278 9.353624 10.760048 9.011944 7.720580 32 H 1.094152 2.815108 2.634555 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149900 2.577706 34 H 2.768077 1.089821 2.828883 4.236819 3.133364 35 H 2.167457 4.190732 3.543049 1.090968 2.748133 36 H 2.172180 4.239851 2.696461 1.092976 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222908 2.410416 2.733131 3.787114 3.751507 39 H 3.766645 3.870781 2.131076 3.653698 4.951642 40 H 5.147964 5.092832 3.427755 5.608559 6.468564 41 H 5.633610 5.711392 3.427791 5.397041 7.033971 42 H 5.103166 2.873593 3.943448 6.408187 5.626061 43 H 4.947997 5.465564 7.199422 5.796727 3.498568 44 H 6.490817 4.461996 5.036974 7.289450 6.982579 45 H 6.362571 6.836598 8.595470 6.947031 4.864008 46 H 4.570771 5.310904 6.255391 4.579365 3.716537 47 H 8.305816 8.711488 10.422784 8.680753 6.876344 48 H 7.048974 7.594108 8.615186 6.951257 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647832 6.826176 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160890 2.425636 0.000000 21 C 3.781763 4.309110 6.827468 4.543662 4.997731 22 C 6.662617 7.301202 1.373788 8.015468 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925056 7.809669 1.470285 9.275884 9.177868 25 C 4.912169 4.342334 7.250514 5.585155 5.076781 26 C 9.127209 9.158427 2.511253 10.494141 10.525077 27 C 8.140905 7.606724 2.482740 9.439732 8.975032 28 C 10.326650 10.156589 3.780624 11.685519 11.535637 29 C 9.462350 8.776044 3.762771 10.744370 10.134173 30 C 10.482947 9.991066 4.273865 11.805228 11.364134 31 C 11.829587 11.210139 5.702428 13.137345 12.573365 32 H 2.737799 3.858628 4.307650 3.969672 4.826109 33 H 4.140003 4.492567 3.631660 5.471889 5.749163 34 H 2.893255 4.122133 4.798130 4.169419 5.116660 35 H 4.551241 3.846309 4.098237 5.569461 4.994490 36 H 3.348443 3.009595 5.347759 4.130439 3.848964 37 H 4.528409 4.636722 4.297038 5.490393 5.579891 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657226 1.083440 3.411871 41 H 3.843447 2.165802 8.929819 3.401640 1.084155 42 H 3.714909 4.803129 7.102351 4.405322 5.371411 43 H 7.581398 8.341025 2.220567 8.923292 9.593642 44 H 5.798492 4.892561 7.953102 6.368146 5.533624 45 H 9.240660 9.541348 2.745902 10.611879 10.883768 46 H 7.390985 6.660387 2.670816 8.642608 8.014190 47 H 11.251064 11.180450 4.655795 12.619632 12.559115 48 H 9.810317 8.867542 4.630082 11.036485 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077948 8.854758 0.000000 24 C 7.822939 2.538639 9.811933 0.000000 25 C 2.090977 7.663040 5.632903 7.946365 0.000000 26 C 8.830682 3.025702 11.106260 1.403773 9.025314 27 C 8.031108 3.778098 9.783534 1.403212 7.805864 28 C 9.876416 4.409680 12.213747 2.425948 9.857891 29 C 9.165590 4.960027 11.018934 2.426825 8.749859 30 C 10.033535 5.219238 12.179914 2.803774 9.736818 31 C 11.262244 6.624175 13.451619 4.232355 10.816435 32 H 4.950271 4.211314 4.844226 5.688428 6.038184 33 H 3.198284 3.824958 6.132056 4.663257 3.871270 34 H 2.646829 4.614805 5.108141 6.064828 4.137726 35 H 6.410498 4.871161 5.727880 4.901395 6.527616 36 H 6.153621 5.781470 4.316396 6.398541 6.582249 37 H 7.009697 4.633989 5.933041 5.355789 7.593166 38 H 3.677171 5.671228 5.124641 5.634727 3.139006 39 H 4.687867 7.285990 3.372942 7.434716 4.277020 40 H 5.057935 8.515110 2.162728 9.989816 6.336211 41 H 5.779421 9.439990 2.145514 9.850574 5.539736 42 H 1.081145 6.945180 5.175627 8.212590 3.150593 43 H 7.615051 1.080595 9.826145 2.948869 8.471593 44 H 3.136721 8.480725 6.223410 8.507939 1.081489 45 H 8.950227 2.727993 11.343161 2.165823 9.370958 46 H 7.464043 4.044412 8.887650 2.147325 7.138176 47 H 10.707060 5.068363 13.198937 3.408810 10.747375 48 H 9.519472 5.902180 11.178828 3.409979 8.883732 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709296 5.018261 6.821913 6.252968 7.061969 34 H 7.066453 6.556469 8.293588 7.862313 8.651172 35 H 6.254609 4.670141 7.192370 5.859887 7.028205 36 H 7.706279 6.351241 8.763584 7.593658 8.719446 37 H 6.540786 5.517299 7.632610 6.772098 7.738309 38 H 6.935359 5.327418 7.797747 6.402684 7.570102 39 H 8.812972 7.053305 9.703388 8.130287 9.404395 40 H 11.149523 10.261398 12.389645 11.593483 12.598819 41 H 11.224030 9.516255 12.161628 10.597828 11.881624 42 H 9.153003 8.578559 10.278555 9.768763 10.564614 43 H 2.917316 4.325188 4.254351 5.325432 5.300757 44 H 9.584351 8.219577 10.304793 9.043033 10.060169 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381664 3.252014 0.000000 34 H 10.014270 2.606444 1.778893 0.000000 35 H 8.269175 3.059450 4.266036 4.749278 0.000000 36 H 9.998175 2.496876 4.716633 4.527122 1.776036 37 H 9.046003 2.473907 4.854755 4.877652 1.774137 38 H 8.739864 4.034339 2.600868 3.460905 3.492484 39 H 10.554818 4.319101 4.530184 4.581185 3.546097 40 H 13.957621 4.494128 6.149625 4.650799 6.438529 41 H 13.028008 5.806062 6.602122 6.116136 5.556525 42 H 11.839159 4.914931 3.580440 2.546762 6.846241 43 H 6.635086 5.143175 4.667331 5.397669 5.926733 44 H 11.043199 6.969127 4.766306 5.189946 7.122162 45 H 4.580847 6.844872 5.869385 7.053100 6.735433 46 H 4.596604 5.573739 4.579889 6.083550 3.784458 47 H 2.676157 8.956404 7.686221 9.113874 8.220975 48 H 2.676175 8.048881 6.773240 8.408171 6.060873 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990048 4.822006 0.000000 39 H 3.171050 4.711907 2.412315 0.000000 40 H 4.931722 6.133102 6.056537 4.951063 0.000000 41 H 4.521457 6.288567 4.768718 2.498597 4.300559 42 H 6.420205 7.187036 4.508468 5.357808 4.701328 43 H 6.815380 5.592315 6.667687 8.347302 9.354740 44 H 7.266268 8.338896 3.663047 4.661383 7.154449 45 H 8.031082 6.780887 7.434444 9.307920 11.178520 46 H 5.501879 4.871609 4.463117 6.051660 9.516055 47 H 9.757533 8.561700 8.811097 10.753988 13.285813 48 H 7.827124 7.163633 6.518300 8.116582 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485517 7.610426 0.000000 44 H 5.807394 4.167790 9.291546 0.000000 45 H 11.655235 9.150359 2.249898 10.011764 0.000000 46 H 8.507509 8.072119 4.798736 7.528631 4.298429 47 H 13.207481 11.062116 4.700785 11.199862 2.451540 48 H 10.549767 10.209370 6.348170 9.061989 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3359603781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000465 -0.000003111 -0.000002120 2 9 0.000000302 -0.000002320 -0.000000768 3 9 -0.000000198 0.000001408 -0.000000207 4 8 -0.000000209 0.000001488 0.000000607 5 7 0.000000086 -0.000001021 0.000002911 6 7 0.000000033 -0.000000194 -0.000001316 7 7 -0.000000291 0.000000314 0.000003795 8 7 -0.000000047 -0.000001044 0.000005177 9 7 -0.000000326 0.000002476 -0.000000012 10 6 -0.000000013 0.000000017 0.000000103 11 6 0.000000095 -0.000000326 -0.000001683 12 6 0.000000106 -0.000001346 0.000001304 13 6 -0.000000054 0.000000421 -0.000000020 14 6 -0.000000026 0.000001092 -0.000002852 15 6 0.000000244 -0.000001131 -0.000001681 16 6 0.000000135 -0.000000788 -0.000000364 17 6 -0.000000234 0.000001978 0.000000360 18 6 0.000000245 -0.000001187 -0.000001457 19 6 0.000000049 -0.000000484 -0.000000508 20 6 -0.000000328 0.000002337 0.000000275 21 6 0.000000112 -0.000001934 0.000003870 22 6 0.000000411 -0.000002853 -0.000001922 23 6 -0.000000064 0.000001100 -0.000000128 24 6 0.000000079 -0.000000464 -0.000001130 25 6 -0.000000235 0.000000277 0.000005171 26 6 0.000000174 -0.000001352 -0.000001337 27 6 -0.000000102 0.000001244 -0.000000786 28 6 0.000000088 -0.000000611 -0.000001018 29 6 -0.000000216 0.000001968 -0.000000442 30 6 -0.000000101 0.000001068 -0.000000573 31 6 -0.000000165 0.000001815 -0.000000310 32 1 0.000000258 -0.000001368 -0.000002134 33 1 0.000000123 -0.000001496 0.000001438 34 1 0.000000265 -0.000002521 0.000000908 35 1 -0.000000154 0.000002073 -0.000002451 36 1 -0.000000082 0.000001571 -0.000002915 37 1 0.000000077 0.000000723 -0.000004112 38 1 -0.000000253 0.000001540 0.000001806 39 1 -0.000000389 0.000002939 0.000000644 40 1 0.000000215 -0.000001462 -0.000000803 41 1 -0.000000448 0.000003568 0.000000547 42 1 0.000000224 -0.000003047 0.000003492 43 1 0.000000536 -0.000003822 -0.000001998 44 1 -0.000000388 0.000001187 0.000006097 45 1 0.000000420 -0.000002628 -0.000001596 46 1 -0.000000214 0.000001932 -0.000000638 47 1 0.000000198 -0.000001317 -0.000001093 48 1 -0.000000400 0.000003287 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000026 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= 2.96D-11 DEPred=-2.41D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.64685982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.94001 0.05999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 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0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 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0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.14083 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11638 -0.00000 -0.00000 -0.00001 -0.00001 -3.11639 D90 0.02558 -0.00000 -0.00000 -0.00001 -0.00001 0.02557 D91 0.02446 -0.00000 -0.00000 -0.00001 -0.00001 0.02444 D92 -3.11677 0.00000 -0.00000 -0.00001 -0.00001 -3.11678 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 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-0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00036 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.380583D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715052 2.562902 2 9 0 -3.569145 -1.141888 1.732316 3 9 0 -7.010471 -1.112022 -1.437619 4 8 0 -0.873477 0.289525 -1.258824 5 7 0 -2.130155 2.040754 0.730038 6 7 0 1.550131 -1.017928 0.230146 7 7 0 -1.822766 2.742863 -0.383036 8 7 0 -3.484059 3.761743 0.750031 9 7 0 8.660236 0.931263 -1.670424 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562556 0.256362 12 6 0 -1.437739 0.801623 1.025181 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805410 -2.514197 -0.940384 15 6 0 0.478306 -1.383662 0.866435 16 6 0 -3.968969 -0.907075 0.462168 17 6 0 -3.519361 -0.243084 -1.770074 18 6 0 2.652040 -0.968859 1.055481 19 6 0 -5.304215 -1.134351 0.171263 20 6 0 -4.851055 -0.457118 -2.113406 21 6 0 -3.121532 2.659967 1.389439 22 6 0 2.404127 -1.316507 2.361227 23 6 0 -5.722504 -0.899724 -1.130315 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664988 3.762547 -0.327555 26 6 0 5.114079 -0.524590 1.273154 27 6 0 4.033026 -0.209955 -0.863096 28 6 0 6.325897 -0.140903 0.723256 29 6 0 5.239901 0.175370 -1.424874 30 6 0 6.396332 0.212358 -0.632987 31 6 0 7.644076 0.608569 -1.204822 32 1 0 -1.527242 -2.012063 1.021189 33 1 0 -0.379685 1.026511 1.181828 34 1 0 -1.858866 0.401619 1.947331 35 1 0 -0.152155 -2.101175 -1.710372 36 1 0 -1.796917 -2.678401 -1.369974 37 1 0 -0.404158 -3.480209 -0.623026 38 1 0 -1.071869 1.244836 -1.315718 39 1 0 -2.815576 0.094676 -2.522318 40 1 0 -5.989143 -1.481710 0.935500 41 1 0 -5.210969 -0.286988 -3.121826 42 1 0 -3.534967 2.283549 2.314780 43 1 0 3.087242 -1.361445 3.197300 44 1 0 -2.679224 4.528691 -1.090733 45 1 0 5.081673 -0.795694 2.323107 46 1 0 3.134190 -0.240108 -1.468348 47 1 0 7.219912 -0.113436 1.336951 48 1 0 5.293146 0.448485 -2.473450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076306 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811437 7 N 5.931099 4.755612 6.548631 2.772548 1.351436 8 N 7.156884 5.001772 6.401170 4.786119 2.189809 9 N 9.352730 12.862128 15.805071 9.564148 11.109713 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672956 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082253 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659776 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843439 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140699 5.872962 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618298 25 C 7.073231 5.395744 6.623963 4.017294 2.090244 26 C 4.702503 8.717239 12.437768 6.551680 7.704212 27 C 4.977127 8.086883 11.095163 4.947712 6.751931 28 C 6.077595 9.996601 13.545153 7.479632 8.732954 29 C 6.294650 9.449990 12.317839 6.116698 7.901964 30 C 6.767109 10.331475 13.496066 7.297106 8.826203 31 C 8.191692 11.722936 14.757045 8.523698 10.066302 32 H 2.767192 2.330724 6.076316 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416542 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944507 6.934646 2.537646 5.198429 36 H 4.784300 3.889198 5.444196 3.110254 5.176052 37 H 3.821159 4.586123 7.065072 3.851674 5.940613 38 H 5.208549 4.606881 6.390355 0.977352 2.436919 39 H 6.469773 4.494315 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867146 3.474774 6.139180 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186278 6.699520 44 H 8.006411 6.396642 7.120229 4.610803 3.131536 45 H 4.433272 8.677876 12.667402 7.033614 7.911622 46 H 4.909591 7.482791 10.182108 4.047938 6.143986 47 H 6.775666 10.845173 14.532694 8.509016 9.614189 48 H 7.118505 9.937704 12.445366 6.287116 8.240331 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.715997 12.702524 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587508 2.428937 3.609079 10.452377 1.547258 13 C 4.676024 3.424878 4.416611 11.840962 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702751 12.939252 2.577695 17 C 5.504636 3.703807 4.731893 12.236487 2.548745 18 C 1.377602 5.989165 7.753941 6.865817 4.444512 19 C 6.855587 5.240279 5.255443 14.236026 3.867907 20 C 6.839732 4.733349 5.278896 13.589659 3.844831 21 C 6.057665 2.198939 1.324455 12.294764 3.606646 22 C 2.315159 6.471173 7.940738 7.774675 4.816507 23 C 7.399733 5.388397 5.502328 14.508875 4.333005 24 C 2.454786 6.709721 8.604528 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750751 4.127450 26 C 3.746061 7.844681 9.621553 4.833155 6.830238 27 C 2.830684 6.575705 8.653504 4.833759 5.640892 28 C 4.880602 8.714396 10.557775 3.511179 7.934377 29 C 4.216333 7.586746 9.679864 3.511461 6.932319 30 C 5.073882 8.603459 10.589287 2.591980 7.984029 31 C 6.468447 9.739181 11.730275 1.163398 9.302863 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968100 2.734437 4.159938 9.479693 2.160925 34 H 4.072480 3.303534 3.919849 11.136434 2.194391 35 H 2.799430 5.293153 7.178369 9.319630 2.833891 36 H 4.064515 5.510428 6.986868 11.066706 2.768307 37 H 3.257296 6.387227 7.988552 10.135155 3.502384 38 H 3.792714 1.917766 4.052259 9.743614 1.934183 39 H 5.279520 3.546137 4.960093 11.537757 2.710504 40 H 7.586387 6.078178 5.814090 15.073738 4.730559 41 H 7.581719 5.306683 5.862228 14.000036 4.714273 42 H 6.411214 3.228129 2.153158 12.900911 4.016819 43 H 3.359273 7.332962 8.684364 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910537 4.961050 45 H 4.111163 8.216804 9.829372 5.633541 7.108604 46 H 2.449312 5.886207 8.045946 5.652444 4.880042 47 H 5.847182 9.637781 11.398968 3.494314 8.904795 48 H 4.844581 7.763389 9.920073 3.495027 7.270872 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582761 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689294 8.338092 6.625605 4.732210 27 C 5.223746 5.875215 7.086112 5.359662 4.123700 28 C 7.366292 7.826465 9.445888 7.697777 5.979906 29 C 6.586619 7.140437 8.356280 6.634327 5.509398 30 C 7.548871 8.029286 9.459573 7.706730 6.310196 31 C 8.923279 9.353585 10.760039 9.011960 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190729 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465566 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836575 8.595464 6.947041 4.864009 46 H 4.570771 5.310878 6.255388 4.579375 3.716537 47 H 8.305816 8.711455 10.422774 8.680766 6.876344 48 H 7.048974 7.594073 8.615180 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309118 6.827447 4.543667 4.997739 22 C 6.662612 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809669 1.470285 9.275878 9.177869 25 C 4.912168 4.342337 7.250501 5.585154 5.076783 26 C 9.127198 9.158426 2.511253 10.494132 10.525077 27 C 8.140898 7.606725 2.482740 9.439728 8.975036 28 C 10.326638 10.156586 3.780623 11.685510 11.535637 29 C 9.462341 8.776044 3.762771 10.744366 10.134176 30 C 10.482937 9.991064 4.273865 11.805221 11.364135 31 C 11.829575 11.210137 5.702428 13.137337 12.573366 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798111 4.169418 5.116660 35 H 4.551250 3.846316 4.098242 5.569472 4.994500 36 H 3.348455 3.009596 5.347764 4.130452 3.848968 37 H 4.528415 4.636722 4.297046 5.490401 5.579894 38 H 4.023032 2.900097 4.938676 5.077834 4.220806 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102327 4.405331 5.371422 43 H 7.581392 8.341028 2.220567 8.923285 9.593643 44 H 5.798490 4.892562 7.953091 6.368144 5.533624 45 H 9.240650 9.541346 2.745902 10.611870 10.883766 46 H 7.390981 6.660390 2.670816 8.642608 8.014196 47 H 11.251051 11.180447 4.655795 12.619621 12.559113 48 H 9.810310 8.867542 4.630082 11.036482 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822905 2.538640 9.811932 0.000000 25 C 2.090977 7.663045 5.632904 7.946336 0.000000 26 C 8.830640 3.025703 11.106256 1.403773 9.025280 27 C 8.031069 3.778099 9.783535 1.403212 7.805829 28 C 9.876365 4.409680 12.213743 2.425948 9.857846 29 C 9.165541 4.960028 11.018935 2.426825 8.749812 30 C 10.033481 5.219239 12.179912 2.803774 9.736768 31 C 11.262182 6.624175 13.451616 4.232355 10.816375 32 H 4.950276 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824960 6.132056 4.663226 3.871271 34 H 2.646829 4.614799 5.108140 6.064801 4.137726 35 H 6.410500 4.871159 5.727892 4.901405 6.527614 36 H 6.153628 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633987 5.933048 5.355805 7.593166 38 H 3.677171 5.671239 5.124639 5.634719 3.139006 39 H 4.687875 7.285996 3.372942 7.434719 4.277024 40 H 5.057939 8.515102 2.162728 9.989808 6.336209 41 H 5.779430 9.439992 2.145514 9.850578 5.539738 42 H 1.081145 6.945171 5.175638 8.212552 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223408 8.507913 1.081489 45 H 8.950189 2.727994 11.343156 2.165824 9.370929 46 H 7.464010 4.044412 8.887654 2.147325 7.138145 47 H 10.707006 5.068363 13.198931 3.408810 10.747328 48 H 9.519421 5.902180 11.178830 3.409979 8.883680 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709264 5.018224 6.821874 6.252926 7.061926 34 H 7.066423 6.556440 8.293553 7.862280 8.651136 35 H 6.254620 4.670153 7.192383 5.859901 7.028220 36 H 7.706289 6.351251 8.763596 7.593671 8.719459 37 H 6.540804 5.517318 7.632633 6.772121 7.738334 38 H 6.935350 5.327404 7.797732 6.402665 7.570083 39 H 8.812974 7.053309 9.703390 8.130289 9.404396 40 H 11.149512 10.261393 12.389634 11.593477 12.598810 41 H 11.224033 9.516262 12.161631 10.597835 11.881629 42 H 9.152957 8.578519 10.278500 9.768713 10.564557 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584320 8.219543 10.304750 9.042986 10.060119 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381618 3.252019 0.000000 34 H 10.014230 2.606448 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046031 2.473907 4.854752 4.877653 1.774137 38 H 8.739842 4.034339 2.600869 3.460905 3.492480 39 H 10.554819 4.319096 4.530185 4.581186 3.546100 40 H 13.957611 4.494127 6.149624 4.650798 6.438541 41 H 13.028013 5.806057 6.602122 6.116136 5.556534 42 H 11.839095 4.914939 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397666 5.926731 44 H 11.043139 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844874 5.869359 7.053073 6.735443 46 H 4.596605 5.573739 4.579855 6.083525 3.784469 47 H 2.676157 8.956405 7.686183 9.113838 8.220988 48 H 2.676175 8.048882 6.773196 8.408137 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931738 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420216 7.187043 4.508469 5.357817 4.701337 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338894 3.663047 4.661386 7.154446 45 H 8.031091 6.780904 7.434439 9.307923 11.178507 46 H 5.501887 4.871625 4.463103 6.051665 9.516053 47 H 9.757545 8.561723 8.811083 10.753988 13.285799 48 H 7.827137 7.163657 6.518277 8.116584 11.943058 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291559 0.000000 45 H 11.655237 9.150316 2.249898 10.011738 0.000000 46 H 8.507518 8.072085 4.798737 7.528601 4.298429 47 H 13.207483 11.062057 4.700786 11.199816 2.451540 48 H 10.549775 10.209319 6.348171 9.061936 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365562932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3425. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000485 -0.000003179 -0.000002094 2 9 0.000000329 -0.000002339 -0.000000732 3 9 -0.000000134 0.000001406 -0.000000200 4 8 -0.000000195 0.000001469 0.000000598 5 7 -0.000000172 -0.000001025 0.000003098 6 7 0.000000137 -0.000000281 -0.000001450 7 7 -0.000000000 0.000000346 0.000003668 8 7 -0.000000055 -0.000001280 0.000005391 9 7 -0.000000306 0.000002432 -0.000000034 10 6 -0.000000019 0.000000118 0.000000074 11 6 0.000000113 -0.000000443 -0.000001675 12 6 0.000000133 -0.000001367 0.000001314 13 6 -0.000000070 0.000000402 0.000000044 14 6 -0.000000023 0.000001090 -0.000002869 15 6 0.000000133 -0.000000989 -0.000001613 16 6 0.000000068 -0.000000775 -0.000000511 17 6 -0.000000240 0.000001989 0.000000360 18 6 0.000000168 -0.000001201 -0.000001465 19 6 0.000000141 -0.000000492 -0.000000448 20 6 -0.000000272 0.000002348 0.000000270 21 6 0.000000059 -0.000001804 0.000003823 22 6 0.000000409 -0.000002783 -0.000001801 23 6 -0.000000199 0.000001070 -0.000000120 24 6 0.000000129 -0.000000411 -0.000001221 25 6 -0.000000318 0.000000317 0.000005144 26 6 0.000000231 -0.000001348 -0.000001254 27 6 -0.000000149 0.000001220 -0.000000708 28 6 0.000000128 -0.000000632 -0.000000909 29 6 -0.000000319 0.000001991 -0.000000499 30 6 -0.000000159 0.000001037 -0.000000557 31 6 -0.000000085 0.000001878 -0.000000332 32 1 0.000000249 -0.000001346 -0.000002135 33 1 0.000000133 -0.000001497 0.000001434 34 1 0.000000279 -0.000002493 0.000000864 35 1 -0.000000156 0.000002073 -0.000002445 36 1 -0.000000066 0.000001580 -0.000002907 37 1 0.000000069 0.000000724 -0.000004103 38 1 -0.000000265 0.000001553 0.000001807 39 1 -0.000000382 0.000002952 0.000000662 40 1 0.000000207 -0.000001469 -0.000000826 41 1 -0.000000466 0.000003568 0.000000531 42 1 0.000000268 -0.000003024 0.000003369 43 1 0.000000537 -0.000003804 -0.000002054 44 1 -0.000000366 0.000001185 0.000006074 45 1 0.000000362 -0.000002646 -0.000001659 46 1 -0.000000199 0.000001936 -0.000000654 47 1 0.000000226 -0.000001326 -0.000001116 48 1 -0.000000377 0.000003270 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006074 RMS 0.000001649 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 0.000000029 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= -6.59D-11 DEPred=-6.38D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-1.29168858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437099D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 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-0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.517528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715010 2.562912 2 9 0 -3.569149 -1.141905 1.732307 3 9 0 -7.010459 -1.112044 -1.437645 4 8 0 -0.873476 0.289547 -1.258809 5 7 0 -2.130179 2.040756 0.730054 6 7 0 1.550136 -1.017920 0.230147 7 7 0 -1.822784 2.742876 -0.383013 8 7 0 -3.484099 3.761733 0.750044 9 7 0 8.660255 0.931200 -1.670447 10 6 0 -1.561193 -0.210086 -0.138937 11 6 0 -0.886807 -1.562542 0.256366 12 6 0 -1.437755 0.801629 1.025195 13 6 0 -3.038172 -0.457744 -0.476160 14 6 0 -0.805400 -2.514180 -0.940381 15 6 0 0.478310 -1.383641 0.866440 16 6 0 -3.968969 -0.907086 0.462159 17 6 0 -3.519355 -0.243075 -1.770076 18 6 0 2.652045 -0.968842 1.055482 19 6 0 -5.304211 -1.134371 0.171245 20 6 0 -4.851046 -0.457117 -2.113417 21 6 0 -3.121568 2.659956 1.389449 22 6 0 2.404129 -1.316470 2.361233 23 6 0 -5.722496 -0.899738 -1.130333 24 6 0 3.948671 -0.565583 0.491675 25 6 0 -2.665017 3.762551 -0.327534 26 6 0 5.114087 -0.524588 1.273150 27 6 0 4.033036 -0.209968 -0.863103 28 6 0 6.325908 -0.140917 0.723247 29 6 0 5.239914 0.175341 -1.424886 30 6 0 6.396345 0.212328 -0.633000 31 6 0 7.644093 0.608521 -1.204841 32 1 0 -1.527235 -2.012054 1.021193 33 1 0 -0.379703 1.026525 1.181848 34 1 0 -1.858883 0.401618 1.947340 35 1 0 -0.152147 -2.101153 -1.710368 36 1 0 -1.796906 -2.678389 -1.369971 37 1 0 -0.404142 -3.480191 -0.623025 38 1 0 -1.071873 1.244857 -1.315699 39 1 0 -2.815568 0.094696 -2.522314 40 1 0 -5.989140 -1.481741 0.935476 41 1 0 -5.210956 -0.286984 -3.121837 42 1 0 -3.535009 2.283527 2.314783 43 1 0 3.087244 -1.361398 3.197308 44 1 0 -2.679253 4.528700 -1.090706 45 1 0 5.081679 -0.795681 2.323106 46 1 0 3.134199 -0.240121 -1.468355 47 1 0 7.219924 -0.113452 1.336941 48 1 0 5.293161 0.448443 -2.473465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611297 4.273462 6.297539 0.000000 5 N 5.076289 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336566 8.722052 3.130552 4.811458 7 N 5.931079 4.755616 6.548636 2.772550 1.351437 8 N 7.156867 5.001773 6.401164 4.786118 2.189808 9 N 9.352730 12.862147 15.805073 9.564162 11.109770 10 C 3.861726 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090355 6.369595 2.392941 3.841108 12 C 3.672941 2.969878 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916044 4.082244 6.380910 2.822572 5.029198 15 C 1.749974 4.146093 7.839913 3.023833 4.306891 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660102 18 C 2.538015 6.260295 9.979989 4.400998 5.659792 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661311 21 C 5.959640 3.843439 6.110968 4.205476 1.342037 22 C 1.712012 6.008833 10.154198 5.140690 5.872960 23 C 7.497746 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641266 11.141070 5.200822 6.618327 25 C 7.073212 5.395747 6.623964 4.017294 2.090244 26 C 4.702503 8.717253 12.437771 6.551683 7.704241 27 C 4.977127 8.086895 11.095162 4.947722 6.751972 28 C 6.077594 9.996616 13.545156 7.479638 8.732992 29 C 6.294650 9.450005 12.317839 6.116712 7.902013 30 C 6.767109 10.331491 13.496067 7.297116 8.826250 31 C 8.191692 11.722953 14.757048 8.523711 10.066355 32 H 2.767194 2.330720 6.076319 3.305023 4.107746 33 H 3.271509 3.895851 7.443262 2.596875 2.072908 34 H 3.416530 2.313808 6.347286 3.356036 2.059651 35 H 4.384798 4.944499 6.934635 2.537649 5.198431 36 H 4.784307 3.889185 5.444186 3.110260 5.176051 37 H 3.821173 4.586114 7.065066 3.851677 5.940613 38 H 5.208532 4.606882 6.390357 0.977352 2.436919 39 H 6.469768 4.494314 4.497759 2.325109 3.851598 40 H 6.938155 2.570367 2.609880 5.841436 5.228936 41 H 8.360948 5.195106 2.599123 4.755732 5.454047 42 H 5.867135 3.474770 6.139168 4.881627 2.131631 43 H 2.446142 6.819235 11.113441 6.186267 6.699514 44 H 8.006391 6.396646 7.120233 4.610804 3.131536 45 H 4.433271 8.677888 12.667405 7.033612 7.911642 46 H 4.909591 7.482802 10.182107 4.047953 6.144028 47 H 6.775666 10.845189 14.532698 8.509022 9.614226 48 H 7.118505 9.937719 12.445365 6.287134 8.240386 6 7 8 9 10 6 N 0.000000 7 N 5.088825 0.000000 8 N 6.961243 2.254297 0.000000 9 N 7.613482 10.716052 12.702600 0.000000 10 C 3.235613 2.974556 4.501466 10.398368 0.000000 11 C 2.497197 4.452133 5.944540 10.053743 1.562114 12 C 3.587528 2.428937 3.609078 10.452420 1.547258 13 C 4.676028 3.424881 4.416606 11.840975 1.535096 14 C 3.026133 5.383527 7.029939 10.099617 2.553896 15 C 1.299012 4.887158 6.495315 8.873472 2.558826 16 C 5.525091 4.317712 4.702748 12.939265 2.577695 17 C 5.504636 3.703809 4.731885 12.236493 2.548745 18 C 1.377602 5.989174 7.753960 6.865817 4.444516 19 C 6.855589 5.240284 5.255440 14.236036 3.867906 20 C 6.839731 4.733352 5.278887 13.589661 3.844831 21 C 6.057687 2.198940 1.324454 12.294833 3.606643 22 C 2.315159 6.471165 7.940737 7.774675 4.816505 23 C 7.399733 5.388402 5.502322 14.508880 4.333005 24 C 2.454786 6.709745 8.604563 5.395753 5.557216 25 C 6.397767 1.323696 1.353540 11.750819 4.127449 26 C 3.746061 7.844704 9.621590 4.833155 6.830246 27 C 2.830684 6.575743 8.653552 4.833759 5.640905 28 C 4.880602 8.714429 10.557824 3.511179 7.934388 29 C 4.216333 7.586794 9.679924 3.511461 6.932335 30 C 5.073882 8.603503 10.589347 2.591980 7.984043 31 C 6.468447 9.739232 11.730345 1.163398 9.302879 32 H 3.329305 4.966739 6.102414 10.940412 2.143396 33 H 2.968126 2.734435 4.159939 9.479742 2.160925 34 H 4.072500 3.303534 3.919849 11.136477 2.194391 35 H 2.799422 5.293157 7.178368 9.319613 2.833892 36 H 4.064508 5.510432 6.986863 11.066690 2.768307 37 H 3.257282 6.387230 7.988549 10.135125 3.502384 38 H 3.792721 1.917768 4.052258 9.743641 1.934183 39 H 5.279520 3.546137 4.960083 11.537761 2.710504 40 H 7.586390 6.078184 5.814089 15.073749 4.730559 41 H 7.581717 5.306686 5.862218 14.000035 4.714273 42 H 6.411238 3.228129 2.153158 12.900981 4.016815 43 H 3.359273 7.332948 8.684360 7.746580 5.836438 44 H 7.099111 2.103221 2.150437 11.910607 4.961050 45 H 4.111162 8.216816 9.829400 5.633541 7.108609 46 H 2.449313 5.886249 8.045993 5.652444 4.880058 47 H 5.847182 9.637812 11.399018 3.494314 8.904806 48 H 4.844582 7.763446 9.920141 3.495027 7.270890 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815500 4.490973 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456674 5.914872 4.280825 2.221017 19 C 4.438923 4.407585 2.451916 4.835172 5.829492 20 C 4.749003 4.804777 2.442769 4.687725 6.175761 21 C 4.909941 2.534026 3.634213 6.128982 5.439057 22 C 3.914240 4.586002 6.197326 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178836 6.532324 24 C 4.942787 5.582786 7.054383 5.333761 3.585119 25 C 5.644430 3.478952 4.239366 6.575037 6.147306 26 C 6.174295 6.689318 8.338098 6.625596 4.732210 27 C 5.223746 5.875249 7.086120 5.359648 4.123700 28 C 7.366292 7.826496 9.445896 7.697766 5.979906 29 C 6.586619 7.140476 8.356290 6.634311 5.509398 30 C 7.548870 8.029322 9.459583 7.706716 6.310197 31 C 8.923278 9.353626 10.760050 9.011944 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795879 1.092974 3.466915 4.149899 2.577706 34 H 2.768077 1.089821 2.828882 4.236819 3.133364 35 H 2.167457 4.190732 3.543050 1.090968 2.748133 36 H 2.172180 4.239851 2.696461 1.092975 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718960 38 H 3.222908 2.410416 2.733132 3.787114 3.751507 39 H 3.766646 3.870780 2.131076 3.653699 4.951643 40 H 5.147963 5.092832 3.427755 5.608559 6.468563 41 H 5.633611 5.711391 3.427791 5.397043 7.033971 42 H 5.103166 2.873593 3.943448 6.408187 5.626061 43 H 4.947997 5.465562 7.199422 5.796728 3.498568 44 H 6.490817 4.461996 5.036975 7.289450 6.982579 45 H 6.362571 6.836592 8.595468 6.947034 4.864008 46 H 4.570771 5.310913 6.255396 4.579360 3.716537 47 H 8.305816 8.711484 10.422783 8.680755 6.876344 48 H 7.048975 7.594115 8.615191 6.951254 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647831 6.826177 0.000000 19 C 1.385338 2.783675 8.006952 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781764 4.309109 6.827467 4.543662 4.997730 22 C 6.662616 7.301202 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655374 1.387127 1.386288 24 C 7.925056 7.809670 1.470285 9.275884 9.177869 25 C 4.912170 4.342334 7.250514 5.585156 5.076781 26 C 9.127207 9.158428 2.511253 10.494139 10.525078 27 C 8.140907 7.606728 2.482740 9.439734 8.975036 28 C 10.326649 10.156590 3.780624 11.685518 11.535638 29 C 9.462352 8.776048 3.762771 10.744373 10.134177 30 C 10.482948 9.991069 4.273865 11.805229 11.364137 31 C 11.829588 11.210142 5.702428 13.137346 12.573368 32 H 2.737798 3.858628 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631659 5.471889 5.749163 34 H 2.893255 4.122132 4.798129 4.169419 5.116660 35 H 4.551242 3.846311 4.098237 5.569462 4.994492 36 H 3.348443 3.009596 5.347759 4.130439 3.848965 37 H 4.528408 4.636723 4.297038 5.490393 5.579892 38 H 4.023034 2.900098 4.938677 5.077836 4.220808 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657225 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714909 4.803128 7.102350 4.405321 5.371409 43 H 7.581396 8.341025 2.220567 8.923290 9.593641 44 H 5.798493 4.892561 7.953102 6.368147 5.533624 45 H 9.240657 9.541346 2.745902 10.611876 10.883766 46 H 7.390989 6.660393 2.670816 8.642612 8.014196 47 H 11.251063 11.180450 4.655795 12.619630 12.559115 48 H 9.810321 8.867547 4.630082 11.036489 10.190908 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077947 8.854758 0.000000 24 C 7.822940 2.538639 9.811934 0.000000 25 C 2.090977 7.663039 5.632904 7.946365 0.000000 26 C 8.830677 3.025702 11.106259 1.403773 9.025309 27 C 8.031115 3.778099 9.783537 1.403212 7.805873 28 C 9.876413 4.409680 12.213747 2.425948 9.857887 29 C 9.165597 4.960027 11.018938 2.426825 8.749868 30 C 10.033537 5.219238 12.179916 2.803774 9.736821 31 C 11.262246 6.624175 13.451621 4.232355 10.816438 32 H 4.950271 4.211314 4.844226 5.688428 6.038185 33 H 3.198284 3.824957 6.132056 4.663258 3.871270 34 H 2.646829 4.614803 5.108140 6.064827 4.137726 35 H 6.410498 4.871161 5.727882 4.901395 6.527616 36 H 6.153621 5.781470 4.316397 6.398541 6.582249 37 H 7.009697 4.633990 5.933042 5.355789 7.593166 38 H 3.677171 5.671227 5.124641 5.634728 3.139006 39 H 4.687866 7.285991 3.372942 7.434718 4.277019 40 H 5.057936 8.515108 2.162728 9.989815 6.336213 41 H 5.779420 9.439990 2.145514 9.850576 5.539735 42 H 1.081145 6.945179 5.175626 8.212590 3.150593 43 H 7.615050 1.080595 9.826144 2.948869 8.471591 44 H 3.136721 8.480724 6.223411 8.507940 1.081489 45 H 8.950218 2.727993 11.343159 2.165823 9.370948 46 H 7.464055 4.044412 8.887655 2.147325 7.138191 47 H 10.707054 5.068363 13.198936 3.408811 10.747368 48 H 9.519483 5.902180 11.178833 3.409979 8.883745 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141229 8.078477 7.520791 8.394484 33 H 5.709292 5.018267 6.821910 6.252973 7.061970 34 H 7.066449 6.556473 8.293586 7.862317 8.651173 35 H 6.254611 4.670138 7.192371 5.859884 7.028205 36 H 7.706281 6.351239 8.763586 7.593656 8.719446 37 H 6.540789 5.517295 7.632613 6.772094 7.738309 38 H 6.935357 5.327424 7.797746 6.402690 7.570104 39 H 8.812973 7.053310 9.703390 8.130292 9.404398 40 H 11.149521 10.261399 12.389644 11.593485 12.598819 41 H 11.224031 9.516259 12.161630 10.597833 11.881627 42 H 9.152999 8.578565 10.278551 9.768769 10.564615 43 H 2.917315 4.325188 4.254350 5.325432 5.300757 44 H 9.584346 8.219586 10.304789 9.043042 10.060172 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794687 0.000000 33 H 8.381666 3.252015 0.000000 34 H 10.014271 2.606444 1.778893 0.000000 35 H 8.269174 3.059450 4.266036 4.749278 0.000000 36 H 9.998175 2.496876 4.716633 4.527122 1.776036 37 H 9.046003 2.473907 4.854755 4.877652 1.774137 38 H 8.739867 4.034339 2.600868 3.460905 3.492484 39 H 10.554822 4.319101 4.530183 4.581184 3.546099 40 H 13.957622 4.494127 6.149625 4.650799 6.438529 41 H 13.028011 5.806062 6.602122 6.116135 5.556528 42 H 11.839161 4.914932 3.580440 2.546762 6.846241 43 H 6.635086 5.143174 4.667330 5.397668 5.926734 44 H 11.043202 6.969127 4.766305 5.189946 7.122162 45 H 4.580847 6.844873 5.869378 7.053093 6.735436 46 H 4.596605 5.573739 4.579899 6.083557 3.784452 47 H 2.676157 8.956404 7.686217 9.113870 8.220977 48 H 2.676175 8.048881 6.773247 8.408177 6.060869 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990047 4.822006 0.000000 39 H 3.171051 4.711909 2.412315 0.000000 40 H 4.931722 6.133101 6.056538 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420205 7.187036 4.508468 5.357806 4.701329 43 H 6.815381 5.592316 6.667687 8.347303 9.354737 44 H 7.266268 8.338896 3.663048 4.661382 7.154451 45 H 8.031085 6.780893 7.434440 9.307920 11.178516 46 H 5.501875 4.871601 4.463128 6.051666 9.516058 47 H 9.757535 8.561704 8.811095 10.753989 13.285811 48 H 7.827121 7.163627 6.518309 8.116589 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242848 0.000000 43 H 10.485517 7.610425 0.000000 44 H 5.807394 4.167790 9.291544 0.000000 45 H 11.655235 9.150350 2.249897 10.011754 0.000000 46 H 8.507515 8.072129 4.798737 7.528645 4.298429 47 H 13.207482 11.062110 4.700785 11.199854 2.451540 48 H 10.549773 10.209380 6.348170 9.062003 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623071 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3358952712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1735. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000440 -0.000003082 -0.000002105 2 9 0.000000300 -0.000002323 -0.000000759 3 9 -0.000000187 0.000001410 -0.000000207 4 8 -0.000000211 0.000001495 0.000000616 5 7 0.000000227 -0.000001020 0.000002782 6 7 0.000000017 -0.000000163 -0.000001260 7 7 -0.000000438 0.000000388 0.000003843 8 7 -0.000000093 -0.000000944 0.000005102 9 7 -0.000000315 0.000002464 -0.000000019 10 6 0.000000000 0.000000008 0.000000113 11 6 0.000000113 -0.000000322 -0.000001688 12 6 0.000000099 -0.000001363 0.000001327 13 6 0.000000000 0.000000437 -0.000000031 14 6 -0.000000020 0.000001107 -0.000002840 15 6 0.000000268 -0.000001171 -0.000001733 16 6 0.000000156 -0.000000795 -0.000000293 17 6 -0.000000284 0.000001979 0.000000308 18 6 0.000000267 -0.000001175 -0.000001482 19 6 -0.000000021 -0.000000491 -0.000000547 20 6 -0.000000323 0.000002333 0.000000293 21 6 0.000000093 -0.000001971 0.000003911 22 6 0.000000423 -0.000002867 -0.000001964 23 6 -0.000000045 0.000001113 -0.000000150 24 6 0.000000068 -0.000000473 -0.000001110 25 6 -0.000000105 0.000000189 0.000005154 26 6 0.000000146 -0.000001349 -0.000001363 27 6 -0.000000090 0.000001237 -0.000000746 28 6 0.000000092 -0.000000596 -0.000001065 29 6 -0.000000172 0.000001979 -0.000000432 30 6 -0.000000100 0.000001074 -0.000000576 31 6 -0.000000228 0.000001809 -0.000000282 32 1 0.000000246 -0.000001370 -0.000002125 33 1 0.000000118 -0.000001499 0.000001435 34 1 0.000000260 -0.000002534 0.000000923 35 1 -0.000000157 0.000002070 -0.000002452 36 1 -0.000000093 0.000001568 -0.000002922 37 1 0.000000080 0.000000720 -0.000004114 38 1 -0.000000257 0.000001534 0.000001810 39 1 -0.000000388 0.000002934 0.000000639 40 1 0.000000218 -0.000001461 -0.000000792 41 1 -0.000000437 0.000003564 0.000000561 42 1 0.000000194 -0.000003075 0.000003570 43 1 0.000000547 -0.000003825 -0.000001986 44 1 -0.000000404 0.000001192 0.000006109 45 1 0.000000417 -0.000002635 -0.000001590 46 1 -0.000000218 0.000001934 -0.000000647 47 1 0.000000195 -0.000001320 -0.000001096 48 1 -0.000000398 0.000003286 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006109 RMS 0.000001649 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 0.000000036 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 3.41D-11 DEPred=-4.52D-12 R=-7.55D+00 Trust test=-7.55D+00 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.27397185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 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-0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.134904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715076 2.562904 2 9 0 -3.569142 -1.141866 1.732327 3 9 0 -7.010477 -1.112013 -1.437599 4 8 0 -0.873475 0.289503 -1.258835 5 7 0 -2.130137 2.040756 0.730016 6 7 0 1.550126 -1.017932 0.230152 7 7 0 -1.822752 2.742852 -0.383068 8 7 0 -3.484034 3.761751 0.749997 9 7 0 8.660217 0.931318 -1.670409 10 6 0 -1.561188 -0.210106 -0.138949 11 6 0 -0.886815 -1.562565 0.256366 12 6 0 -1.437727 0.801623 1.025167 13 6 0 -3.038173 -0.457751 -0.476156 14 6 0 -0.805418 -2.514214 -0.940373 15 6 0 0.478303 -1.383673 0.866439 16 6 0 -3.968968 -0.907064 0.462178 17 6 0 -3.519363 -0.243099 -1.770072 18 6 0 2.652037 -0.968871 1.055485 19 6 0 -5.304216 -1.134335 0.171278 20 6 0 -4.851059 -0.457129 -2.113399 21 6 0 -3.121508 2.659980 1.389416 22 6 0 2.404127 -1.316532 2.361228 23 6 0 -5.722508 -0.899720 -1.130300 24 6 0 3.948659 -0.565588 0.491684 25 6 0 -2.664968 3.762541 -0.327593 26 6 0 5.114085 -0.524646 1.273145 27 6 0 4.033006 -0.209890 -0.863074 28 6 0 6.325900 -0.140945 0.723249 29 6 0 5.239877 0.175449 -1.424850 30 6 0 6.396320 0.212384 -0.632977 31 6 0 7.644061 0.608611 -1.204810 32 1 0 -1.527248 -2.012064 1.021197 33 1 0 -0.379670 1.026507 1.181807 34 1 0 -1.858852 0.401630 1.947322 35 1 0 -0.152161 -2.101200 -1.710364 36 1 0 -1.796925 -2.678418 -1.369961 37 1 0 -0.404168 -3.480226 -0.623008 38 1 0 -1.071865 1.244815 -1.315738 39 1 0 -2.815578 0.094649 -2.522322 40 1 0 -5.989144 -1.481682 0.935521 41 1 0 -5.210974 -0.287008 -3.121820 42 1 0 -3.534940 2.283573 2.314763 43 1 0 3.087243 -1.361474 3.197301 44 1 0 -2.679206 4.528677 -1.090778 45 1 0 5.081692 -0.795806 2.323084 46 1 0 3.134160 -0.240003 -1.468314 47 1 0 7.219924 -0.113521 1.336932 48 1 0 5.293111 0.448616 -2.473412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611320 4.273463 6.297539 0.000000 5 N 5.076324 3.633792 6.201308 2.932850 0.000000 6 N 2.562360 5.336553 8.722051 3.130546 4.811421 7 N 5.931119 4.755608 6.548627 2.772546 1.351436 8 N 7.156902 5.001767 6.401168 4.786118 2.189809 9 N 9.352731 12.862112 15.805064 9.564131 11.109664 10 C 3.861742 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090360 6.369596 2.392941 3.841108 12 C 3.672973 2.969875 6.386139 2.407761 1.449826 13 C 5.017737 2.372202 4.139038 2.420101 2.919232 14 C 3.916028 4.082259 6.380922 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229522 1.352136 3.591926 3.738413 3.484634 17 C 6.259465 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260281 9.979987 4.401002 5.659768 19 C 6.536646 2.333969 2.345274 4.868676 4.524176 20 C 7.405261 4.111178 2.355560 4.136292 4.661315 21 C 5.959671 3.843436 6.110976 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140708 5.872971 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641245 11.141067 5.200815 6.618277 25 C 7.073252 5.395740 6.623960 4.017293 2.090245 26 C 4.702504 8.717239 12.437771 6.551690 7.704222 27 C 4.977126 8.086862 11.095153 4.947684 6.751865 28 C 6.077595 9.996597 13.545154 7.479636 8.732951 29 C 6.294649 9.449969 12.317828 6.116670 7.901894 30 C 6.767110 10.331461 13.496060 7.297093 8.826164 31 C 8.191693 11.722921 14.757039 8.523683 10.066257 32 H 2.767190 2.330726 6.076312 3.305023 4.107750 33 H 3.271551 3.895850 7.443263 2.596873 2.072909 34 H 3.416555 2.313806 6.347287 3.356036 2.059651 35 H 4.384786 4.944512 6.934651 2.537643 5.198426 36 H 4.784293 3.889207 5.444201 3.110252 5.176054 37 H 3.821145 4.586130 7.065076 3.851673 5.940613 38 H 5.208564 4.606879 6.390352 0.977352 2.436918 39 H 6.469778 4.494315 4.497759 2.325109 3.851605 40 H 6.938149 2.570366 2.609881 5.841435 5.228932 41 H 8.360949 5.195106 2.599123 4.755731 5.454052 42 H 5.867160 3.474772 6.139184 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186288 6.699531 44 H 8.006433 6.396637 7.120224 4.610802 3.131536 45 H 4.433274 8.677885 12.667410 7.033637 7.911664 46 H 4.909588 7.482762 10.182093 4.047889 6.143887 47 H 6.775667 10.845173 14.532698 8.509027 9.614203 48 H 7.118504 9.937676 12.445350 6.287074 8.240235 6 7 8 9 10 6 N 0.000000 7 N 5.088796 0.000000 8 N 6.961206 2.254296 0.000000 9 N 7.613481 10.715948 12.702463 0.000000 10 C 3.235598 2.974554 4.501468 10.398333 0.000000 11 C 2.497198 4.452131 5.944540 10.053742 1.562114 12 C 3.587492 2.428938 3.609079 10.452340 1.547258 13 C 4.676020 3.424876 4.416610 11.840949 1.535096 14 C 3.026149 5.383521 7.029942 10.099647 2.553896 15 C 1.299012 4.887159 6.495311 8.873471 2.558826 16 C 5.525082 4.317704 4.702747 12.939238 2.577695 17 C 5.504633 3.703805 4.731894 12.236476 2.548745 18 C 1.377602 5.989161 7.753933 6.865817 4.444509 19 C 6.855584 5.240275 5.255439 14.236015 3.867907 20 C 6.839730 4.733347 5.278896 13.589651 3.844831 21 C 6.057648 2.198939 1.324455 12.294708 3.606646 22 C 2.315159 6.471187 7.940747 7.774676 4.816512 23 C 7.399731 5.388394 5.502327 14.508866 4.333005 24 C 2.454785 6.709705 8.604505 5.395753 5.557200 25 C 6.397735 1.323696 1.353540 11.750693 4.127449 26 C 3.746060 7.844698 9.621567 4.833155 6.830243 27 C 2.830683 6.575636 8.653429 4.833759 5.640865 28 C 4.880601 8.714399 10.557773 3.511179 7.934376 29 C 4.216332 7.586672 9.679781 3.511461 6.932293 30 C 5.073881 8.603421 10.589241 2.591980 7.984015 31 C 6.468446 9.739136 11.730220 1.163398 9.302847 32 H 3.329306 4.966740 6.102418 10.940415 2.143396 33 H 2.968079 2.734439 4.159940 9.479650 2.160924 34 H 4.072464 3.303534 3.919849 11.136397 2.194391 35 H 2.799438 5.293149 7.178367 9.319644 2.833891 36 H 4.064521 5.510426 6.986869 11.066719 2.768307 37 H 3.257306 6.387225 7.988551 10.135178 3.502384 38 H 3.792708 1.917764 4.052257 9.743587 1.934182 39 H 5.279519 3.546138 4.960095 11.537748 2.710504 40 H 7.586383 6.078173 5.814085 15.073726 4.730559 41 H 7.581718 5.306682 5.862230 14.000030 4.714273 42 H 6.411197 3.228129 2.153159 12.900855 4.016819 43 H 3.359273 7.332978 8.684377 7.746582 5.836448 44 H 7.099083 2.103221 2.150437 11.910477 4.961049 45 H 4.111162 8.216854 9.829425 5.633541 7.108622 46 H 2.449311 5.886099 8.045834 5.652445 4.880000 47 H 5.847181 9.637803 11.398989 3.494314 8.904801 48 H 4.844580 7.763283 9.919955 3.495028 7.270835 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490970 17 C 3.574598 3.638409 1.397082 3.634813 4.922747 18 C 3.676212 4.456651 5.914867 4.280833 2.221017 19 C 4.438925 4.407585 2.451916 4.835186 5.829490 20 C 4.749001 4.804779 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128987 5.439051 22 C 3.914240 4.586009 6.197328 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178846 6.532323 24 C 4.942787 5.582743 7.054371 5.333776 3.585118 25 C 5.644429 3.478953 4.239365 6.575034 6.147306 26 C 6.174295 6.689299 8.338096 6.625599 4.732210 27 C 5.223745 5.875162 7.086093 5.359685 4.123699 28 C 7.366291 7.826461 9.445888 7.697775 5.979905 29 C 6.586618 7.140383 8.356260 6.634350 5.509397 30 C 7.548870 8.029255 9.459563 7.706741 6.310196 31 C 8.923278 9.353551 10.760027 9.011972 7.720579 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149894 2.577701 34 H 2.768077 1.089821 2.828884 4.236821 3.133354 35 H 2.167457 4.190727 3.543057 1.090968 2.748134 36 H 2.172181 4.239853 2.696469 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718960 38 H 3.222908 2.410417 2.733129 3.787109 3.751515 39 H 3.766642 3.870784 2.131077 3.653693 4.951645 40 H 5.147966 5.092830 3.427755 5.608576 6.468559 41 H 5.633608 5.711394 3.427791 5.397044 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626052 43 H 4.947997 5.465574 7.199425 5.796720 3.498568 44 H 6.490816 4.461998 5.036971 7.289446 6.982581 45 H 6.362571 6.836606 8.595477 6.947023 4.864009 46 H 4.570770 5.310799 6.255357 4.579414 3.716535 47 H 8.305815 8.711464 10.422779 8.680758 6.876343 48 H 7.048973 7.594001 8.615151 6.951304 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826177 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309120 6.827437 4.543666 4.997742 22 C 6.662612 7.301208 1.373788 8.015462 8.567297 23 C 2.368743 2.386275 8.655371 1.387126 1.386287 24 C 7.925042 7.809666 1.470284 9.275873 9.177868 25 C 4.912164 4.342336 7.250496 5.585150 5.076782 26 C 9.127200 9.158432 2.511253 10.494133 10.525082 27 C 8.140880 7.606709 2.482739 9.439714 8.975024 28 C 10.326636 10.156589 3.780623 11.685508 11.535639 29 C 9.462322 8.776027 3.762771 10.744350 10.134163 30 C 10.482926 9.991057 4.273865 11.805212 11.364129 31 C 11.829563 11.210128 5.702428 13.137327 12.573359 32 H 2.737796 3.858620 4.307650 3.969668 4.826100 33 H 4.140003 4.492568 3.631630 5.471888 5.749163 34 H 2.893255 4.122135 4.798100 4.169420 5.116662 35 H 4.551254 3.846317 4.098245 5.569477 4.994502 36 H 3.348463 3.009595 5.347766 4.130460 3.848969 37 H 4.528421 4.636722 4.297050 5.490407 5.579894 38 H 4.023030 2.900095 4.938678 5.077831 4.220804 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803144 7.102314 4.405333 5.371428 43 H 7.581392 8.341031 2.220567 8.923284 9.593644 44 H 5.798486 4.892561 7.953089 6.368138 5.533621 45 H 9.240660 9.541360 2.745902 10.611878 10.883778 46 H 7.390954 6.660364 2.670815 8.642586 8.014176 47 H 11.251054 11.180454 4.655795 12.619624 12.559120 48 H 9.810284 8.867517 4.630082 11.036461 10.190887 21 22 23 24 25 21 C 0.000000 22 C 6.876751 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822881 2.538640 9.811928 0.000000 25 C 2.090977 7.663058 5.632900 7.946318 0.000000 26 C 8.830649 3.025704 11.106259 1.403772 9.025297 27 C 8.030999 3.778098 9.783523 1.403212 7.805754 28 C 9.876360 4.409681 12.213743 2.425948 9.857848 29 C 9.165465 4.960027 11.018922 2.426825 8.749730 30 C 10.033437 5.219239 12.179905 2.803774 9.736724 31 C 11.262131 6.624176 13.451609 4.232355 10.816323 32 H 4.950278 4.211312 4.844219 5.688429 6.038187 33 H 3.198283 3.824969 6.132056 4.663204 3.871273 34 H 2.646829 4.614800 5.108142 6.064781 4.137726 35 H 6.410498 4.871157 5.727896 4.901412 6.527611 36 H 6.153631 5.781465 4.316411 6.398555 6.582247 37 H 7.009702 4.633978 5.933051 5.355815 7.593165 38 H 3.677171 5.671251 5.124636 5.634713 3.139005 39 H 4.687879 7.286001 3.372942 7.434718 4.277026 40 H 5.057936 8.515099 2.162728 9.989802 6.336204 41 H 5.779434 9.439994 2.145514 9.850578 5.539738 42 H 1.081145 6.945174 5.175642 8.212526 3.150593 43 H 7.615059 1.080595 9.826142 2.948870 8.471619 44 H 3.136721 8.480747 6.223403 8.507896 1.081489 45 H 8.950234 2.727997 11.343165 2.165823 9.370984 46 H 7.463908 4.044410 8.887635 2.147325 7.138031 47 H 10.707020 5.068365 13.198935 3.408810 10.747352 48 H 9.519316 5.902180 11.178811 3.409979 8.883561 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141232 8.078477 7.520794 8.394485 33 H 5.709270 5.018160 6.821869 6.252861 7.061889 34 H 7.066424 6.556391 8.293546 7.862229 8.651105 35 H 6.254614 4.670179 7.192381 5.859926 7.028231 36 H 7.706283 6.351272 8.763594 7.593692 8.719469 37 H 6.540793 5.517358 7.632629 6.772161 7.738353 38 H 6.935365 5.327361 7.797738 6.402620 7.570063 39 H 8.812982 7.053293 9.703394 8.130272 9.404390 40 H 11.149512 10.261379 12.389631 11.593462 12.598800 41 H 11.224038 9.516252 12.161635 10.597824 11.881625 42 H 9.152962 8.578451 10.278491 9.768639 10.564513 43 H 2.917319 4.325188 4.254354 5.325433 5.300760 44 H 9.584340 8.219468 10.304756 9.042902 10.060076 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381577 3.252021 0.000000 34 H 10.014196 2.606451 1.778893 0.000000 35 H 8.269204 3.059449 4.266024 4.749275 0.000000 36 H 9.998202 2.496876 4.716630 4.527129 1.776036 37 H 9.046053 2.473907 4.854750 4.877654 1.774137 38 H 8.739818 4.034340 2.600870 3.460905 3.492477 39 H 10.554811 4.319093 4.530185 4.581188 3.546099 40 H 13.957601 4.494126 6.149623 4.650798 6.438546 41 H 13.028007 5.806052 6.602123 6.116138 5.556536 42 H 11.839044 4.914941 3.580438 2.546762 6.846245 43 H 6.635089 5.143172 4.667350 5.397669 5.926728 44 H 11.043086 6.969127 4.766309 5.189947 7.122156 45 H 4.580847 6.844872 5.869396 7.053098 6.735426 46 H 4.596605 5.573741 4.579760 6.083456 3.784515 47 H 2.676157 8.956404 7.686193 9.113842 8.220980 48 H 2.676175 8.048884 6.773111 8.408071 6.060923 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822002 0.000000 39 H 3.171039 4.711902 2.412315 0.000000 40 H 4.931747 6.133119 6.056533 4.951063 0.000000 41 H 4.521458 6.288567 4.768715 2.498596 4.300559 42 H 6.420221 7.187045 4.508469 5.357823 4.701337 43 H 6.815374 5.592300 6.667716 8.347315 9.354726 44 H 7.266263 8.338893 3.663045 4.661386 7.154439 45 H 8.031076 6.780872 7.434475 9.307939 11.178514 46 H 5.501922 4.871689 4.463028 6.051637 9.516033 47 H 9.757537 8.561708 8.811101 10.753998 13.285800 48 H 7.827168 7.163713 6.518210 8.116558 11.943038 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485522 7.610424 0.000000 44 H 5.807393 4.167791 9.291578 0.000000 45 H 11.655249 9.150355 2.249903 10.011798 0.000000 46 H 8.507500 8.071990 4.798735 7.528484 4.298429 47 H 13.207490 11.062067 4.700789 11.199845 2.451540 48 H 10.549757 10.209220 6.348170 9.061810 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3372716006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 4.69D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000003417 -0.000002150 2 9 0.000000326 -0.000002321 -0.000000793 3 9 -0.000000111 0.000001404 -0.000000181 4 8 -0.000000183 0.000001412 0.000000526 5 7 -0.000000233 -0.000001103 0.000002975 6 7 0.000000248 -0.000000373 -0.000001527 7 7 0.000000234 0.000000389 0.000003771 8 7 -0.000000008 -0.000001090 0.000005606 9 7 -0.000000211 0.000002447 -0.000000096 10 6 -0.000000002 0.000000262 0.000000080 11 6 0.000000100 -0.000000476 -0.000001580 12 6 0.000000113 -0.000001276 0.000001339 13 6 -0.000000164 0.000000365 -0.000000015 14 6 0.000000007 0.000001044 -0.000002948 15 6 0.000000087 -0.000000810 -0.000001501 16 6 0.000000018 -0.000000813 -0.000000469 17 6 -0.000000264 0.000001983 0.000000354 18 6 0.000000020 -0.000001340 -0.000001548 19 6 0.000000296 -0.000000496 -0.000000305 20 6 -0.000000240 0.000002355 0.000000285 21 6 0.000000004 -0.000001792 0.000003783 22 6 0.000000422 -0.000002590 -0.000001677 23 6 -0.000000290 0.000001097 -0.000000250 24 6 0.000000165 -0.000000403 -0.000001236 25 6 -0.000000485 0.000000025 0.000005096 26 6 0.000000370 -0.000001329 -0.000001163 27 6 -0.000000163 0.000001246 -0.000000832 28 6 0.000000159 -0.000000642 -0.000000826 29 6 -0.000000286 0.000001982 -0.000000502 30 6 -0.000000111 0.000001070 -0.000000667 31 6 -0.000000331 0.000001818 -0.000000180 32 1 0.000000260 -0.000001321 -0.000002163 33 1 0.000000115 -0.000001497 0.000001451 34 1 0.000000293 -0.000002481 0.000000820 35 1 -0.000000157 0.000002078 -0.000002436 36 1 -0.000000046 0.000001603 -0.000002880 37 1 0.000000046 0.000000740 -0.000004086 38 1 -0.000000240 0.000001571 0.000001818 39 1 -0.000000365 0.000002948 0.000000701 40 1 0.000000172 -0.000001477 -0.000000834 41 1 -0.000000497 0.000003568 0.000000511 42 1 0.000000265 -0.000003012 0.000003334 43 1 0.000000534 -0.000003777 -0.000002074 44 1 -0.000000350 0.000001184 0.000006067 45 1 0.000000354 -0.000002620 -0.000001696 46 1 -0.000000176 0.000001922 -0.000000647 47 1 0.000000214 -0.000001313 -0.000001117 48 1 -0.000000394 0.000003255 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006067 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000058 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= -2.77D-11 DEPred=-1.13D-11 R= 2.44D+00 Trust test= 2.44D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.20555014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23149 0.76851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77843 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 -0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 -0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 -0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 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0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 -0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 -0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92394 0.00000 -0.00001 0.00000 -0.00000 -0.92395 D31 1.24705 -0.00000 -0.00001 0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00001 0.00000 -0.00000 -2.98836 D33 -2.99406 -0.00000 -0.00001 0.00000 -0.00000 -2.99407 D34 -0.82307 -0.00000 -0.00001 0.00000 -0.00000 -0.82308 D35 1.22471 -0.00000 -0.00001 0.00000 -0.00000 1.22471 D36 1.17225 0.00000 -0.00001 0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00001 0.00000 -0.00000 -2.93994 D38 -0.89216 -0.00000 -0.00001 0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 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0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92811 -0.00000 -0.00003 0.00001 -0.00001 1.92809 D64 -1.24482 -0.00000 -0.00003 0.00001 -0.00001 -1.24483 D65 -2.17189 -0.00000 -0.00003 0.00001 -0.00001 -2.17191 D66 0.93837 -0.00000 -0.00003 0.00001 -0.00001 0.93835 D67 -0.10963 -0.00000 -0.00002 0.00001 -0.00001 -0.10964 D68 3.00064 -0.00000 -0.00003 0.00001 -0.00001 3.00062 D69 -0.00117 0.00000 0.00000 -0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 -0.00000 0.00000 -0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 -0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D74 0.00787 -0.00000 -0.00000 0.00000 0.00000 0.00787 D75 0.00425 0.00000 -0.00000 0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 -0.00000 0.00000 -0.00000 -3.12902 D77 -3.13847 0.00000 -0.00000 0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 -0.00000 0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D86 3.13916 0.00000 -0.00000 -0.00000 -0.00000 3.13916 D87 -3.14084 0.00000 0.00001 -0.00000 0.00000 -3.14084 D88 -0.00171 -0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11635 -0.00000 -0.00003 -0.00001 -0.00004 -3.11639 D90 0.02561 -0.00000 -0.00003 -0.00001 -0.00004 0.02557 D91 0.02449 -0.00000 -0.00003 -0.00001 -0.00004 0.02445 D92 -3.11674 -0.00000 -0.00003 -0.00001 -0.00004 -3.11678 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.105441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715056 2.562902 2 9 0 -3.569144 -1.141886 1.732317 3 9 0 -7.010472 -1.112021 -1.437616 4 8 0 -0.873477 0.289522 -1.258825 5 7 0 -2.130152 2.040754 0.730035 6 7 0 1.550130 -1.017929 0.230147 7 7 0 -1.822763 2.742861 -0.383040 8 7 0 -3.484054 3.761745 0.750027 9 7 0 8.660233 0.931271 -1.670421 10 6 0 -1.561191 -0.210099 -0.138946 11 6 0 -0.886812 -1.562558 0.256362 12 6 0 -1.437737 0.801622 1.025179 13 6 0 -3.038174 -0.457748 -0.476158 14 6 0 -0.805411 -2.514199 -0.940384 15 6 0 0.478306 -1.383664 0.866435 16 6 0 -3.968969 -0.907074 0.462170 17 6 0 -3.519362 -0.243085 -1.770073 18 6 0 2.652039 -0.968861 1.055481 19 6 0 -5.304215 -1.134349 0.171265 20 6 0 -4.851057 -0.457119 -2.113405 21 6 0 -3.121528 2.659969 1.389437 22 6 0 2.404126 -1.316510 2.361226 23 6 0 -5.722505 -0.899724 -1.130312 24 6 0 3.948663 -0.565586 0.491678 25 6 0 -2.664984 3.762546 -0.327560 26 6 0 5.114079 -0.524595 1.273153 27 6 0 4.033024 -0.209948 -0.863094 28 6 0 6.325897 -0.140906 0.723256 29 6 0 5.239898 0.175379 -1.424871 30 6 0 6.396330 0.212362 -0.632985 31 6 0 7.644074 0.608575 -1.204820 32 1 0 -1.527243 -2.012064 1.021189 33 1 0 -0.379683 1.026509 1.181825 34 1 0 -1.858864 0.401620 1.947329 35 1 0 -0.152155 -2.101178 -1.710371 36 1 0 -1.796918 -2.678403 -1.369973 37 1 0 -0.404160 -3.480212 -0.623025 38 1 0 -1.071868 1.244833 -1.315721 39 1 0 -2.815577 0.094673 -2.522318 40 1 0 -5.989143 -1.481707 0.935503 41 1 0 -5.210970 -0.286990 -3.121825 42 1 0 -3.534963 2.283552 2.314778 43 1 0 3.087242 -1.361448 3.197300 44 1 0 -2.679220 4.528690 -1.090738 45 1 0 5.081674 -0.795705 2.323105 46 1 0 3.134187 -0.240098 -1.468344 47 1 0 7.219912 -0.113444 1.336949 48 1 0 5.293143 0.448499 -2.473446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076308 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130549 4.811435 7 N 5.931101 4.755612 6.548631 2.772548 1.351436 8 N 7.156886 5.001773 6.401171 4.786119 2.189809 9 N 9.352730 12.862126 15.805070 9.564146 11.109706 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672958 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401000 5.659775 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843440 6.110975 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140700 5.872963 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641252 11.141069 5.200818 6.618294 25 C 7.073234 5.395744 6.623964 4.017294 2.090244 26 C 4.702503 8.717238 12.437768 6.551682 7.704212 27 C 4.977127 8.086880 11.095162 4.947709 6.751923 28 C 6.077595 9.996600 13.545153 7.479632 8.732952 29 C 6.294650 9.449987 12.317838 6.116695 7.901955 30 C 6.767109 10.331473 13.496065 7.297104 8.826197 31 C 8.191692 11.722933 14.757045 8.523696 10.066296 32 H 2.767192 2.330724 6.076315 3.305023 4.107749 33 H 3.271532 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313806 6.347285 3.356036 2.059651 35 H 4.384790 4.944508 6.934648 2.537646 5.198428 36 H 4.784299 3.889200 5.444197 3.110253 5.176052 37 H 3.821158 4.586123 7.065073 3.851674 5.940613 38 H 5.208551 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494315 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195107 2.599123 4.755731 5.454050 42 H 5.867147 3.474774 6.139181 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186279 6.699520 44 H 8.006414 6.396642 7.120230 4.610803 3.131536 45 H 4.433272 8.677876 12.667402 7.033617 7.911625 46 H 4.909590 7.482787 10.182107 4.047933 6.143975 47 H 6.775666 10.845172 14.532695 8.509018 9.614189 48 H 7.118505 9.937701 12.445365 6.287112 8.240320 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961219 2.254297 0.000000 9 N 7.613482 10.715989 12.702515 0.000000 10 C 3.235604 2.974555 4.501469 10.398348 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587506 2.428937 3.609079 10.452372 1.547258 13 C 4.676024 3.424878 4.416612 11.840961 1.535096 14 C 3.026143 5.383523 7.029943 10.099636 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317708 4.702751 12.939250 2.577695 17 C 5.504636 3.703807 4.731894 12.236486 2.548745 18 C 1.377602 5.989164 7.753939 6.865817 4.444511 19 C 6.855586 5.240279 5.255444 14.236025 3.867907 20 C 6.839732 4.733349 5.278897 13.589658 3.844831 21 C 6.057663 2.198939 1.324455 12.294756 3.606646 22 C 2.315159 6.471174 7.940737 7.774675 4.816508 23 C 7.399733 5.388398 5.502330 14.508874 4.333005 24 C 2.454786 6.709718 8.604524 5.395753 5.557207 25 C 6.397747 1.323696 1.353540 11.750742 4.127450 26 C 3.746061 7.844682 9.621552 4.833155 6.830238 27 C 2.830684 6.575696 8.653495 4.833759 5.640889 28 C 4.880602 8.714395 10.557772 3.511179 7.934376 29 C 4.216333 7.586736 9.679853 3.511461 6.932316 30 C 5.073881 8.603453 10.589280 2.591980 7.984027 31 C 6.468447 9.739174 11.730267 1.163398 9.302861 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968097 2.734437 4.159938 9.479687 2.160925 34 H 4.072478 3.303534 3.919849 11.136429 2.194391 35 H 2.799431 5.293152 7.178369 9.319632 2.833892 36 H 4.064515 5.510427 6.986869 11.066708 2.768307 37 H 3.257297 6.387227 7.988552 10.135159 3.502384 38 H 3.792714 1.917765 4.052259 9.743610 1.934183 39 H 5.279521 3.546138 4.960093 11.537757 2.710504 40 H 7.586386 6.078178 5.814091 15.073736 4.730559 41 H 7.581719 5.306683 5.862229 14.000037 4.714273 42 H 6.411212 3.228129 2.153158 12.900903 4.016819 43 H 3.359273 7.332963 8.684364 7.746581 5.836443 44 H 7.099093 2.103221 2.150437 11.910528 4.961049 45 H 4.111163 8.216808 9.829376 5.633541 7.108606 46 H 2.449312 5.886194 8.045933 5.652444 4.880038 47 H 5.847182 9.637781 11.398968 3.494314 8.904795 48 H 4.844581 7.763376 9.920058 3.495027 7.270868 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829491 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128987 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582758 7.054376 5.333771 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689293 8.338092 6.625604 4.732210 27 C 5.223746 5.875209 7.086110 5.359664 4.123700 28 C 7.366292 7.826464 9.445888 7.697777 5.979906 29 C 6.586619 7.140430 8.356278 6.634330 5.509398 30 C 7.548871 8.029281 9.459572 7.706732 6.310196 31 C 8.923279 9.353581 10.760038 9.011962 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408194 5.626055 43 H 4.947997 5.465567 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362572 6.836577 8.595465 6.947039 4.864009 46 H 4.570771 5.310869 6.255385 4.579379 3.716536 47 H 8.305816 8.711455 10.422775 8.680766 6.876344 48 H 7.048974 7.594065 8.615177 6.951275 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827445 4.543668 4.997740 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275878 9.177870 25 C 4.912168 4.342337 7.250500 5.585155 5.076783 26 C 9.127198 9.158427 2.511253 10.494132 10.525078 27 C 8.140896 7.606724 2.482740 9.439727 8.975035 28 C 10.326637 10.156587 3.780623 11.685509 11.535637 29 C 9.462339 8.776043 3.762771 10.744364 10.134175 30 C 10.482935 9.991064 4.273865 11.805220 11.364135 31 C 11.829574 11.210136 5.702428 13.137336 12.573366 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631639 5.471888 5.749163 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579894 38 H 4.023032 2.900097 4.938676 5.077834 4.220806 39 H 3.352757 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714918 4.803140 7.102324 4.405332 5.371423 43 H 7.581392 8.341028 2.220567 8.923284 9.593643 44 H 5.798491 4.892563 7.953090 6.368144 5.533625 45 H 9.240650 9.541348 2.745902 10.611870 10.883768 46 H 7.390978 6.660388 2.670816 8.642606 8.014195 47 H 11.251051 11.180448 4.655795 12.619621 12.559114 48 H 9.810307 8.867540 4.630082 11.036480 10.190905 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822901 2.538639 9.811931 0.000000 25 C 2.090977 7.663045 5.632904 7.946333 0.000000 26 C 8.830639 3.025703 11.106256 1.403773 9.025280 27 C 8.031060 3.778099 9.783534 1.403212 7.805819 28 C 9.876362 4.409680 12.213743 2.425948 9.857844 29 C 9.165531 4.960028 11.018934 2.426825 8.749801 30 C 10.033474 5.219239 12.179912 2.803774 9.736761 31 C 11.262175 6.624176 13.451616 4.232355 10.816367 32 H 4.950277 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824960 6.132056 4.663223 3.871271 34 H 2.646829 4.614798 5.108140 6.064798 4.137726 35 H 6.410500 4.871159 5.727893 4.901406 6.527614 36 H 6.153629 5.781468 4.316407 6.398550 6.582248 37 H 7.009701 4.633986 5.933048 5.355807 7.593166 38 H 3.677171 5.671240 5.124639 5.634718 3.139006 39 H 4.687876 7.285996 3.372942 7.434720 4.277025 40 H 5.057939 8.515101 2.162728 9.989807 6.336209 41 H 5.779431 9.439992 2.145514 9.850579 5.539739 42 H 1.081145 6.945170 5.175639 8.212548 3.150593 43 H 7.615050 1.080595 9.826142 2.948870 8.471603 44 H 3.136721 8.480733 6.223409 8.507910 1.081489 45 H 8.950192 2.727994 11.343157 2.165823 9.370933 46 H 7.463998 4.044412 8.887653 2.147325 7.138132 47 H 10.707005 5.068364 13.198931 3.408810 10.747328 48 H 9.519408 5.902180 11.178829 3.409979 8.883665 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709263 5.018216 6.821872 6.252917 7.061921 34 H 7.066422 6.556434 8.293551 7.862273 8.651131 35 H 6.254619 4.670156 7.192383 5.859903 7.028221 36 H 7.706289 6.351253 8.763596 7.593673 8.719460 37 H 6.540804 5.517324 7.632634 6.772127 7.738338 38 H 6.935351 5.327399 7.797732 6.402659 7.570080 39 H 8.812975 7.053308 9.703391 8.130288 9.404396 40 H 11.149512 10.261391 12.389633 11.593475 12.598809 41 H 11.224034 9.516261 12.161632 10.597835 11.881629 42 H 9.152956 8.578510 10.278497 9.768703 10.564550 43 H 2.917316 4.325189 4.254352 5.325433 5.300758 44 H 9.584320 8.219533 10.304748 9.042975 10.060112 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381612 3.252019 0.000000 34 H 10.014225 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266029 4.749276 0.000000 36 H 9.998192 2.496876 4.716631 4.527126 1.776036 37 H 9.046035 2.473907 4.854752 4.877653 1.774137 38 H 8.739839 4.034339 2.600869 3.460905 3.492480 39 H 10.554819 4.319096 4.530185 4.581186 3.546101 40 H 13.957610 4.494126 6.149623 4.650798 6.438542 41 H 13.028013 5.806056 6.602123 6.116136 5.556536 42 H 11.839088 4.914939 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667338 5.397666 5.926730 44 H 11.043130 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844874 5.869361 7.053074 6.735441 46 H 4.596605 5.573740 4.579844 6.083517 3.784474 47 H 2.676157 8.956405 7.686182 9.113837 8.220987 48 H 2.676175 8.048882 6.773186 8.408129 6.060892 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412316 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357818 4.701338 43 H 6.815378 5.592309 6.667703 8.347310 9.354728 44 H 7.266265 8.338894 3.663047 4.661386 7.154446 45 H 8.031090 6.780902 7.434442 9.307925 11.178507 46 H 5.501891 4.871633 4.463095 6.051662 9.516051 47 H 9.757544 8.561723 8.811084 10.753990 13.285799 48 H 7.827140 7.163664 6.518270 8.116582 11.943056 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610418 0.000000 44 H 5.807396 4.167790 9.291560 0.000000 45 H 11.655238 9.150318 2.249899 10.011742 0.000000 46 H 8.507517 8.072074 4.798737 7.528587 4.298429 47 H 13.207484 11.062056 4.700786 11.199817 2.451540 48 H 10.549774 10.209307 6.348171 9.061921 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366267413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003170 -0.000002105 2 9 0.000000316 -0.000002329 -0.000000781 3 9 -0.000000151 0.000001408 -0.000000198 4 8 -0.000000212 0.000001491 0.000000609 5 7 0.000000060 -0.000001055 0.000002863 6 7 0.000000113 -0.000000252 -0.000001398 7 7 -0.000000198 0.000000352 0.000003800 8 7 -0.000000061 -0.000001088 0.000005203 9 7 -0.000000274 0.000002462 -0.000000043 10 6 -0.000000011 0.000000103 0.000000058 11 6 0.000000138 -0.000000417 -0.000001649 12 6 0.000000094 -0.000001322 0.000001315 13 6 -0.000000051 0.000000408 0.000000029 14 6 -0.000000026 0.000001084 -0.000002861 15 6 0.000000149 -0.000001025 -0.000001644 16 6 0.000000121 -0.000000789 -0.000000397 17 6 -0.000000270 0.000001983 0.000000332 18 6 0.000000186 -0.000001187 -0.000001475 19 6 0.000000096 -0.000000488 -0.000000475 20 6 -0.000000284 0.000002341 0.000000287 21 6 0.000000063 -0.000001858 0.000003888 22 6 0.000000435 -0.000002803 -0.000001841 23 6 -0.000000152 0.000001090 -0.000000155 24 6 0.000000095 -0.000000433 -0.000001185 25 6 -0.000000255 0.000000222 0.000005208 26 6 0.000000252 -0.000001349 -0.000001280 27 6 -0.000000134 0.000001227 -0.000000715 28 6 0.000000139 -0.000000606 -0.000001036 29 6 -0.000000199 0.000002007 -0.000000447 30 6 -0.000000097 0.000001060 -0.000000567 31 6 -0.000000274 0.000001803 -0.000000254 32 1 0.000000241 -0.000001348 -0.000002135 33 1 0.000000133 -0.000001504 0.000001436 34 1 0.000000268 -0.000002511 0.000000887 35 1 -0.000000151 0.000002078 -0.000002451 36 1 -0.000000076 0.000001577 -0.000002912 37 1 0.000000071 0.000000720 -0.000004104 38 1 -0.000000262 0.000001538 0.000001809 39 1 -0.000000376 0.000002945 0.000000661 40 1 0.000000204 -0.000001464 -0.000000814 41 1 -0.000000458 0.000003563 0.000000543 42 1 0.000000228 -0.000003052 0.000003469 43 1 0.000000545 -0.000003810 -0.000002042 44 1 -0.000000380 0.000001171 0.000006102 45 1 0.000000359 -0.000002658 -0.000001642 46 1 -0.000000217 0.000001940 -0.000000662 47 1 0.000000201 -0.000001330 -0.000001115 48 1 -0.000000396 0.000003277 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000017 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= 3.77D-11 DEPred=-2.11D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.91034093D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62783 0.37217 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 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0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 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=-3.082176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715046 2.562907 2 9 0 -3.569145 -1.141887 1.732317 3 9 0 -7.010469 -1.112028 -1.437621 4 8 0 -0.873476 0.289523 -1.258823 5 7 0 -2.130157 2.040755 0.730034 6 7 0 1.550131 -1.017928 0.230149 7 7 0 -1.822765 2.742863 -0.383040 8 7 0 -3.484061 3.761745 0.750021 9 7 0 8.660234 0.931263 -1.670426 10 6 0 -1.561191 -0.210097 -0.138944 11 6 0 -0.886812 -1.562555 0.256366 12 6 0 -1.437741 0.801625 1.025180 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805409 -2.514198 -0.940378 15 6 0 0.478306 -1.383658 0.866439 16 6 0 -3.968969 -0.907076 0.462169 17 6 0 -3.519360 -0.243087 -1.770074 18 6 0 2.652040 -0.968857 1.055483 19 6 0 -5.304214 -1.134354 0.171263 20 6 0 -4.851054 -0.457123 -2.113407 21 6 0 -3.121535 2.659970 1.389432 22 6 0 2.404127 -1.316502 2.361230 23 6 0 -5.722503 -0.899729 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664987 3.762547 -0.327563 26 6 0 5.114085 -0.524615 1.273148 27 6 0 4.033020 -0.209930 -0.863089 28 6 0 6.325903 -0.140928 0.723249 29 6 0 5.239895 0.175395 -1.424868 30 6 0 6.396331 0.212358 -0.632988 31 6 0 7.644075 0.608569 -1.204824 32 1 0 -1.527242 -2.012060 1.021194 33 1 0 -0.379687 1.026514 1.181828 34 1 0 -1.858868 0.401623 1.947330 35 1 0 -0.152153 -2.101178 -1.710366 36 1 0 -1.796916 -2.678403 -1.369968 37 1 0 -0.404157 -3.480210 -0.623017 38 1 0 -1.071868 1.244835 -1.315719 39 1 0 -2.815575 0.094672 -2.522318 40 1 0 -5.989142 -1.481712 0.935500 41 1 0 -5.210967 -0.286995 -3.121827 42 1 0 -3.534973 2.283553 2.314772 43 1 0 3.087242 -1.361436 3.197304 44 1 0 -2.679222 4.528690 -1.090742 45 1 0 5.081684 -0.795741 2.323095 46 1 0 3.134180 -0.240065 -1.468335 47 1 0 7.219922 -0.113481 1.336938 48 1 0 5.293136 0.448529 -2.473439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076307 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811439 7 N 5.931099 4.755614 6.548634 2.772548 1.351436 8 N 7.156885 5.001775 6.401171 4.786119 2.189809 9 N 9.352730 12.862128 15.805069 9.564146 11.109713 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672958 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959657 3.843441 6.110974 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618300 25 C 7.073232 5.395746 6.623966 4.017294 2.090244 26 C 4.702503 8.717244 12.437771 6.551686 7.704228 27 C 4.977126 8.086878 11.095158 4.947704 6.751917 28 C 6.077595 9.996605 13.545155 7.479636 8.732968 29 C 6.294649 9.449986 12.317835 6.116691 7.901951 30 C 6.767109 10.331475 13.496064 7.297104 8.826203 31 C 8.191692 11.722935 14.757044 8.523696 10.066303 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934646 2.537647 5.198429 36 H 4.784300 3.889196 5.444194 3.110254 5.176052 37 H 3.821159 4.586120 7.065071 3.851675 5.940613 38 H 5.208548 4.606882 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228936 41 H 8.360949 5.195106 2.599123 4.755732 5.454049 42 H 5.867149 3.474775 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113439 6.186278 6.699521 44 H 8.006411 6.396645 7.120234 4.610803 3.131536 45 H 4.433272 8.677884 12.667407 7.033624 7.911649 46 H 4.909590 7.482782 10.182101 4.047921 6.143957 47 H 6.775667 10.845179 14.532698 8.509024 9.614210 48 H 7.118504 9.937697 12.445359 6.287104 8.240309 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.715994 12.702524 0.000000 10 C 3.235606 2.974555 4.501468 10.398349 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609079 10.452378 1.547258 13 C 4.676024 3.424880 4.416611 11.840961 1.535097 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525086 4.317711 4.702752 12.939251 2.577695 17 C 5.504636 3.703808 4.731892 12.236485 2.548745 18 C 1.377602 5.989165 7.753944 6.865817 4.444512 19 C 6.855586 5.240282 5.255445 14.236025 3.867907 20 C 6.839732 4.733351 5.278895 13.589656 3.844831 21 C 6.057667 2.198939 1.324455 12.294765 3.606645 22 C 2.315159 6.471173 7.940740 7.774675 4.816508 23 C 7.399732 5.388400 5.502329 14.508873 4.333005 24 C 2.454786 6.709721 8.604530 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750749 4.127450 26 C 3.746061 7.844696 9.621573 4.833155 6.830244 27 C 2.830684 6.575687 8.653487 4.833759 5.640885 28 C 4.880602 8.714408 10.557792 3.511179 7.934381 29 C 4.216332 7.586729 9.679848 3.511461 6.932313 30 C 5.073881 8.603457 10.589288 2.591980 7.984028 31 C 6.468447 9.739179 11.730275 1.163398 9.302862 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968102 2.734436 4.159938 9.479694 2.160925 34 H 4.072482 3.303534 3.919849 11.136436 2.194391 35 H 2.799429 5.293154 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986867 11.066704 2.768306 37 H 3.257295 6.387228 7.988551 10.135155 3.502384 38 H 3.792714 1.917766 4.052258 9.743611 1.934183 39 H 5.279520 3.546138 4.960090 11.537755 2.710504 40 H 7.586386 6.078182 5.814093 15.073737 4.730559 41 H 7.581718 5.306685 5.862227 14.000034 4.714273 42 H 6.411217 3.228129 2.153158 12.900913 4.016818 43 H 3.359273 7.332960 8.684366 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910533 4.961049 45 H 4.111162 8.216830 9.829406 5.633541 7.108614 46 H 2.449312 5.886173 8.045912 5.652444 4.880029 47 H 5.847182 9.637801 11.398996 3.494314 8.904802 48 H 4.844581 7.763361 9.920044 3.495027 7.270863 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582764 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689307 8.338097 6.625598 4.732210 27 C 5.223746 5.875205 7.086107 5.359667 4.123699 28 C 7.366292 7.826476 9.445892 7.697771 5.979906 29 C 6.586619 7.140428 8.356275 6.634331 5.509398 30 C 7.548870 8.029287 9.459573 7.706729 6.310196 31 C 8.923278 9.353586 10.760038 9.011959 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733132 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461996 5.036976 7.289448 6.982579 45 H 6.362571 6.836597 8.595472 6.947029 4.864009 46 H 4.570771 5.310857 6.255377 4.579387 3.716536 47 H 8.305816 8.711472 10.422780 8.680758 6.876344 48 H 7.048974 7.594058 8.615171 6.951279 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309116 6.827450 4.543667 4.997738 22 C 6.662613 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912170 4.342337 7.250502 5.585157 5.076784 26 C 9.127203 9.158430 2.511254 10.494136 10.525080 27 C 8.140894 7.606719 2.482740 9.439724 8.975031 28 C 10.326642 10.156589 3.780624 11.685512 11.535639 29 C 9.462337 8.776038 3.762771 10.744362 10.134171 30 C 10.482936 9.991063 4.273865 11.805220 11.364133 31 C 11.829575 11.210135 5.702428 13.137336 12.573364 32 H 2.737796 3.858624 4.307650 3.969668 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893254 4.122132 4.798114 4.169418 5.116660 35 H 4.551249 3.846317 4.098240 5.569471 4.994500 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528413 4.636723 4.297045 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102331 4.405330 5.371419 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798493 4.892563 7.953091 6.368147 5.533627 45 H 9.240658 9.541353 2.745902 10.611876 10.883772 46 H 7.390972 6.660379 2.670816 8.642599 8.014187 47 H 11.251057 11.180452 4.655795 12.619626 12.559118 48 H 9.810302 8.867533 4.630082 11.036475 10.190898 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822908 2.538640 9.811931 0.000000 25 C 2.090977 7.663045 5.632906 7.946337 0.000000 26 C 8.830659 3.025703 11.106259 1.403773 9.025298 27 C 8.031055 3.778098 9.783531 1.403212 7.805810 28 C 9.876381 4.409680 12.213745 2.425948 9.857861 29 C 9.165528 4.960027 11.018930 2.426825 8.749794 30 C 10.033482 5.219238 12.179911 2.803774 9.736766 31 C 11.262184 6.624175 13.451615 4.232355 10.816373 32 H 4.950276 4.211314 4.844222 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663229 3.871271 34 H 2.646830 4.614802 5.108140 6.064804 4.137726 35 H 6.410500 4.871158 5.727891 4.901403 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355804 7.593166 38 H 3.677171 5.671238 5.124640 5.634718 3.139005 39 H 4.687872 7.285996 3.372942 7.434719 4.277023 40 H 5.057940 8.515103 2.162728 9.989808 6.336213 41 H 5.779428 9.439993 2.145514 9.850578 5.539739 42 H 1.081145 6.945175 5.175636 8.212556 3.150593 43 H 7.615052 1.080595 9.826143 2.948870 8.471602 44 H 3.136721 8.480732 6.223412 8.507913 1.081489 45 H 8.950221 2.727995 11.343162 2.165823 9.370960 46 H 7.463981 4.044411 8.887646 2.147325 7.138109 47 H 10.707031 5.068364 13.198935 3.408810 10.747353 48 H 9.519397 5.902180 11.178823 3.409979 8.883649 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709279 5.018213 6.821887 6.252916 7.061928 34 H 7.066436 6.556432 8.293565 7.862273 8.651138 35 H 6.254612 4.670158 7.192376 5.859904 7.028218 36 H 7.706283 6.351255 8.763591 7.593674 8.719457 37 H 6.540794 5.517328 7.632624 6.772130 7.738334 38 H 6.935358 5.327391 7.797739 6.402653 7.570081 39 H 8.812978 7.053302 9.703392 8.130283 9.404394 40 H 11.149516 10.261389 12.389637 11.593473 12.598809 41 H 11.224035 9.516257 12.161633 10.597830 11.881627 42 H 9.152977 8.578507 10.278517 9.768702 10.564560 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584336 8.219522 10.304764 9.042966 10.060116 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381619 3.252018 0.000000 34 H 10.014232 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046031 2.473906 4.854753 4.877653 1.774137 38 H 8.739840 4.034339 2.600869 3.460905 3.492481 39 H 10.554817 4.319097 4.530185 4.581185 3.546102 40 H 13.957611 4.494126 6.149624 4.650797 6.438539 41 H 13.028010 5.806058 6.602123 6.116136 5.556535 42 H 11.839098 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397668 5.926730 44 H 11.043135 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869384 7.053095 6.735431 46 H 4.596605 5.573740 4.579830 6.083507 3.784482 47 H 2.676157 8.956404 7.686202 9.113855 8.220979 48 H 2.676175 8.048882 6.773179 8.408124 6.060895 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171044 4.711906 2.412316 0.000000 40 H 4.931735 6.133109 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357814 4.701336 43 H 6.815378 5.592310 6.667700 8.347309 9.354731 44 H 7.266266 8.338895 3.663046 4.661385 7.154450 45 H 8.031081 6.780885 7.434455 9.307930 11.178514 46 H 5.501897 4.871646 4.463077 6.051653 9.516045 47 H 9.757537 8.561710 8.811095 10.753993 13.285804 48 H 7.827143 7.163672 6.518258 8.116575 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807397 4.167790 9.291557 0.000000 45 H 11.655242 9.150349 2.249900 10.011768 0.000000 46 H 8.507509 8.072060 4.798736 7.528562 4.298429 47 H 13.207486 11.062083 4.700787 11.199841 2.451540 48 H 10.549767 10.209298 6.348170 9.061901 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365277433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3397 469. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003077 -0.000002109 2 9 0.000000301 -0.000002332 -0.000000765 3 9 -0.000000169 0.000001409 -0.000000203 4 8 -0.000000210 0.000001486 0.000000608 5 7 0.000000274 -0.000001073 0.000002743 6 7 0.000000086 -0.000000167 -0.000001329 7 7 -0.000000411 0.000000377 0.000003884 8 7 -0.000000060 -0.000000953 0.000005024 9 7 -0.000000340 0.000002440 -0.000000010 10 6 -0.000000005 0.000000039 0.000000111 11 6 0.000000127 -0.000000349 -0.000001680 12 6 0.000000080 -0.000001332 0.000001334 13 6 -0.000000008 0.000000429 -0.000000015 14 6 -0.000000022 0.000001097 -0.000002842 15 6 0.000000172 -0.000001171 -0.000001683 16 6 0.000000148 -0.000000792 -0.000000313 17 6 -0.000000288 0.000001984 0.000000307 18 6 0.000000286 -0.000001179 -0.000001417 19 6 0.000000005 -0.000000494 -0.000000538 20 6 -0.000000314 0.000002337 0.000000295 21 6 0.000000067 -0.000001944 0.000003924 22 6 0.000000430 -0.000002848 -0.000001962 23 6 -0.000000077 0.000001104 -0.000000145 24 6 0.000000069 -0.000000462 -0.000001123 25 6 -0.000000179 0.000000226 0.000005220 26 6 0.000000144 -0.000001338 -0.000001355 27 6 -0.000000146 0.000001202 -0.000000678 28 6 0.000000076 -0.000000626 -0.000000931 29 6 -0.000000284 0.000001972 -0.000000519 30 6 -0.000000161 0.000001035 -0.000000504 31 6 -0.000000000 0.000001894 -0.000000393 32 1 0.000000245 -0.000001360 -0.000002128 33 1 0.000000124 -0.000001504 0.000001435 34 1 0.000000265 -0.000002530 0.000000909 35 1 -0.000000151 0.000002077 -0.000002457 36 1 -0.000000094 0.000001570 -0.000002922 37 1 0.000000078 0.000000719 -0.000004111 38 1 -0.000000264 0.000001541 0.000001812 39 1 -0.000000380 0.000002943 0.000000644 40 1 0.000000217 -0.000001465 -0.000000800 41 1 -0.000000443 0.000003565 0.000000557 42 1 0.000000191 -0.000003082 0.000003567 43 1 0.000000535 -0.000003818 -0.000002023 44 1 -0.000000395 0.000001175 0.000006117 45 1 0.000000390 -0.000002618 -0.000001612 46 1 -0.000000205 0.000001921 -0.000000668 47 1 0.000000212 -0.000001297 -0.000001103 48 1 -0.000000376 0.000003269 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006117 RMS 0.000001648 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 0.000000037 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -2.46D-11 DEPred=-3.08D-12 R= 7.97D+00 Trust test= 7.97D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.83826620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39815 0.60185 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 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 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.234079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715059 2.562902 2 9 0 -3.569144 -1.141884 1.732318 3 9 0 -7.010473 -1.112020 -1.437613 4 8 0 -0.873477 0.289519 -1.258827 5 7 0 -2.130150 2.040754 0.730032 6 7 0 1.550129 -1.017930 0.230148 7 7 0 -1.822760 2.742860 -0.383045 8 7 0 -3.484050 3.761747 0.750022 9 7 0 8.660230 0.931279 -1.670419 10 6 0 -1.561190 -0.210100 -0.138947 11 6 0 -0.886813 -1.562559 0.256362 12 6 0 -1.437736 0.801622 1.025177 13 6 0 -3.038174 -0.457749 -0.476158 14 6 0 -0.805412 -2.514202 -0.940382 15 6 0 0.478305 -1.383665 0.866436 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519363 -0.243087 -1.770073 18 6 0 2.652039 -0.968862 1.055482 19 6 0 -5.304215 -1.134348 0.171268 20 6 0 -4.851057 -0.457120 -2.113404 21 6 0 -3.121525 2.659971 1.389433 22 6 0 2.404126 -1.316514 2.361227 23 6 0 -5.722506 -0.899724 -1.130310 24 6 0 3.948662 -0.565587 0.491679 25 6 0 -2.664980 3.762546 -0.327565 26 6 0 5.114080 -0.524604 1.273152 27 6 0 4.033021 -0.209938 -0.863090 28 6 0 6.325897 -0.140913 0.723255 29 6 0 5.239895 0.175391 -1.424867 30 6 0 6.396329 0.212366 -0.632984 31 6 0 7.644072 0.608582 -1.204819 32 1 0 -1.527244 -2.012064 1.021191 33 1 0 -0.379681 1.026509 1.181823 34 1 0 -1.858863 0.401621 1.947328 35 1 0 -0.152156 -2.101182 -1.710370 36 1 0 -1.796919 -2.678405 -1.369972 37 1 0 -0.404162 -3.480214 -0.623022 38 1 0 -1.071867 1.244830 -1.315723 39 1 0 -2.815577 0.094669 -2.522318 40 1 0 -5.989143 -1.481704 0.935506 41 1 0 -5.210972 -0.286993 -3.121823 42 1 0 -3.534960 2.283556 2.314775 43 1 0 3.087242 -1.361453 3.197300 44 1 0 -2.679216 4.528688 -1.090745 45 1 0 5.081677 -0.795722 2.323101 46 1 0 3.134183 -0.240082 -1.468340 47 1 0 7.219914 -0.113456 1.336946 48 1 0 5.293137 0.448519 -2.473440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076311 3.633795 6.201308 2.932850 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811433 7 N 5.931104 4.755613 6.548632 2.772547 1.351436 8 N 7.156889 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862123 15.805070 9.564144 11.109699 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672961 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380920 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979988 4.401001 5.659773 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843441 6.110976 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140702 5.872964 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641250 11.141069 5.200818 6.618291 25 C 7.073237 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717238 12.437769 6.551683 7.704214 27 C 4.977126 8.086877 11.095161 4.947705 6.751913 28 C 6.077595 9.996599 13.545154 7.479633 8.732952 29 C 6.294649 9.449984 12.317837 6.116691 7.901945 30 C 6.767109 10.331471 13.496065 7.297103 8.826191 31 C 8.191692 11.722931 14.757044 8.523694 10.066289 32 H 2.767191 2.330723 6.076315 3.305023 4.107749 33 H 3.271535 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313806 6.347285 3.356036 2.059651 35 H 4.384789 4.944508 6.934649 2.537646 5.198428 36 H 4.784298 3.889200 5.444198 3.110252 5.176052 37 H 3.821155 4.586123 7.065073 3.851674 5.940613 38 H 5.208553 4.606881 6.390355 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195107 2.599123 4.755731 5.454050 42 H 5.867151 3.474776 6.139181 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186281 6.699522 44 H 8.006417 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677877 12.667403 7.033620 7.911631 46 H 4.909590 7.482783 10.182105 4.047926 6.143960 47 H 6.775666 10.845172 14.532696 8.509019 9.614191 48 H 7.118505 9.937696 12.445363 6.287106 8.240306 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613482 10.715981 12.702505 0.000000 10 C 3.235604 2.974554 4.501469 10.398346 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609079 10.452367 1.547258 13 C 4.676023 3.424879 4.416612 11.840959 1.535096 14 C 3.026143 5.383523 7.029943 10.099638 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525085 4.317709 4.702753 12.939248 2.577695 17 C 5.504636 3.703807 4.731894 12.236485 2.548745 18 C 1.377602 5.989162 7.753938 6.865817 4.444511 19 C 6.855586 5.240279 5.255445 14.236023 3.867907 20 C 6.839732 4.733350 5.278897 13.589657 3.844831 21 C 6.057661 2.198939 1.324455 12.294748 3.606646 22 C 2.315159 6.471175 7.940739 7.774675 4.816508 23 C 7.399733 5.388398 5.502330 14.508873 4.333005 24 C 2.454786 6.709715 8.604520 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750732 4.127450 26 C 3.746061 7.844684 9.621554 4.833155 6.830239 27 C 2.830684 6.575685 8.653483 4.833759 5.640885 28 C 4.880602 8.714394 10.557771 3.511179 7.934377 29 C 4.216332 7.586725 9.679840 3.511461 6.932312 30 C 5.073881 8.603447 10.589273 2.591980 7.984025 31 C 6.468447 9.739167 11.730258 1.163398 9.302859 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968094 2.734438 4.159938 9.479681 2.160925 34 H 4.072476 3.303534 3.919849 11.136424 2.194391 35 H 2.799431 5.293152 7.178369 9.319633 2.833892 36 H 4.064516 5.510427 6.986869 11.066709 2.768306 37 H 3.257299 6.387227 7.988552 10.135163 3.502384 38 H 3.792713 1.917765 4.052258 9.743606 1.934183 39 H 5.279521 3.546137 4.960093 11.537756 2.710504 40 H 7.586386 6.078179 5.814093 15.073735 4.730559 41 H 7.581719 5.306684 5.862229 14.000036 4.714273 42 H 6.411210 3.228129 2.153159 12.900895 4.016819 43 H 3.359273 7.332965 8.684367 7.746581 5.836444 44 H 7.099091 2.103221 2.150437 11.910517 4.961049 45 H 4.111163 8.216815 9.829384 5.633541 7.108609 46 H 2.449312 5.886178 8.045916 5.652445 4.880032 47 H 5.847182 9.637784 11.398971 3.494314 8.904796 48 H 4.844581 7.763360 9.920041 3.495027 7.270863 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909944 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582756 7.054375 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689295 8.338093 6.625603 4.732210 27 C 5.223746 5.875201 7.086107 5.359668 4.123700 28 C 7.366292 7.826464 9.445888 7.697777 5.979906 29 C 6.586619 7.140423 8.356275 6.634333 5.509398 30 C 7.548870 8.029277 9.459571 7.706733 6.310196 31 C 8.923278 9.353576 10.760036 9.011963 7.720580 32 H 1.094152 2.815113 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828882 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397046 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626055 43 H 4.947997 5.465568 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289447 6.982579 45 H 6.362572 6.836583 8.595467 6.947036 4.864009 46 H 4.570771 5.310858 6.255380 4.579385 3.716536 47 H 8.305816 8.711457 10.422776 8.680764 6.876344 48 H 7.048974 7.594054 8.615172 6.951279 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781770 4.309118 6.827444 4.543669 4.997740 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275877 9.177870 25 C 4.912169 4.342337 7.250498 5.585156 5.076784 26 C 9.127198 9.158428 2.511253 10.494132 10.525079 27 C 8.140894 7.606722 2.482740 9.439725 8.975034 28 C 10.326637 10.156588 3.780623 11.685509 11.535638 29 C 9.462336 8.776040 3.762771 10.744362 10.134173 30 C 10.482933 9.991063 4.273865 11.805218 11.364134 31 C 11.829572 11.210135 5.702428 13.137334 12.573365 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631638 5.471888 5.749163 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551252 3.846318 4.098242 5.569474 4.994502 36 H 3.348457 3.009596 5.347764 4.130455 3.848968 37 H 4.528416 4.636723 4.297048 5.490401 5.579894 38 H 4.023032 2.900098 4.938676 5.077834 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803140 7.102323 4.405333 5.371423 43 H 7.581392 8.341029 2.220567 8.923284 9.593643 44 H 5.798492 4.892563 7.953089 6.368145 5.533626 45 H 9.240652 9.541350 2.745902 10.611871 10.883770 46 H 7.390974 6.660384 2.670816 8.642602 8.014192 47 H 11.251052 11.180449 4.655795 12.619621 12.559115 48 H 9.810303 8.867536 4.630082 11.036477 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822898 2.538639 9.811931 0.000000 25 C 2.090977 7.663047 5.632905 7.946330 0.000000 26 C 8.830641 3.025703 11.106257 1.403773 9.025282 27 C 8.031050 3.778098 9.783533 1.403212 7.805807 28 C 9.876362 4.409680 12.213743 2.425948 9.857844 29 C 9.165520 4.960027 11.018932 2.426825 8.749788 30 C 10.033468 5.219238 12.179911 2.803774 9.736753 31 C 11.262167 6.624176 13.451615 4.232355 10.816359 32 H 4.950278 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824962 6.132056 4.663220 3.871271 34 H 2.646830 4.614800 5.108140 6.064796 4.137726 35 H 6.410500 4.871158 5.727894 4.901406 6.527613 36 H 6.153629 5.781468 4.316408 6.398550 6.582248 37 H 7.009701 4.633985 5.933048 5.355809 7.593166 38 H 3.677171 5.671241 5.124639 5.634717 3.139005 39 H 4.687875 7.285997 3.372942 7.434720 4.277024 40 H 5.057940 8.515101 2.162728 9.989806 6.336211 41 H 5.779431 9.439993 2.145514 9.850579 5.539739 42 H 1.081145 6.945172 5.175639 8.212545 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471605 44 H 3.136721 8.480734 6.223410 8.507906 1.081489 45 H 8.950199 2.727995 11.343158 2.165823 9.370941 46 H 7.463983 4.044412 8.887650 2.147325 7.138115 47 H 10.707008 5.068364 13.198932 3.408810 10.747331 48 H 9.519393 5.902180 11.178826 3.409979 8.883647 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709265 5.018208 6.821872 6.252909 7.061916 34 H 7.066423 6.556428 8.293551 7.862267 8.651128 35 H 6.254617 4.670159 7.192382 5.859906 7.028222 36 H 7.706287 6.351256 8.763596 7.593676 8.719462 37 H 6.540803 5.517330 7.632634 6.772133 7.738341 38 H 6.935353 5.327393 7.797733 6.402652 7.570077 39 H 8.812977 7.053306 9.703392 8.130286 9.404395 40 H 11.149512 10.261389 12.389633 11.593473 12.598807 41 H 11.224035 9.516260 12.161633 10.597833 11.881629 42 H 9.152957 8.578501 10.278496 9.768693 10.564545 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584322 8.219521 10.304748 9.042961 10.060104 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381607 3.252019 0.000000 34 H 10.014221 2.606449 1.778893 0.000000 35 H 8.269194 3.059450 4.266028 4.749276 0.000000 36 H 9.998193 2.496876 4.716630 4.527126 1.776036 37 H 9.046038 2.473906 4.854752 4.877653 1.774137 38 H 8.739835 4.034339 2.600869 3.460905 3.492480 39 H 10.554818 4.319095 4.530185 4.581185 3.546102 40 H 13.957609 4.494126 6.149623 4.650797 6.438543 41 H 13.028013 5.806056 6.602123 6.116136 5.556537 42 H 11.839081 4.914940 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667340 5.397667 5.926729 44 H 11.043121 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869367 7.053079 6.735437 46 H 4.596605 5.573740 4.579831 6.083508 3.784480 47 H 2.676157 8.956405 7.686185 9.113839 8.220986 48 H 2.676175 8.048883 6.773174 8.408121 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412316 0.000000 40 H 4.931740 6.133112 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420218 7.187044 4.508469 5.357818 4.701339 43 H 6.815377 5.592308 6.667704 8.347311 9.354728 44 H 7.266265 8.338894 3.663046 4.661386 7.154448 45 H 8.031087 6.780897 7.434447 9.307927 11.178508 46 H 5.501895 4.871642 4.463083 6.051659 9.516048 47 H 9.757543 8.561721 8.811086 10.753992 13.285799 48 H 7.827144 7.163673 6.518260 8.116579 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485520 7.610420 0.000000 44 H 5.807396 4.167790 9.291562 0.000000 45 H 11.655240 9.150325 2.249899 10.011750 0.000000 46 H 8.507515 8.072061 4.798736 7.528569 4.298429 47 H 13.207485 11.062058 4.700786 11.199820 2.451540 48 H 10.549772 10.209293 6.348170 9.061901 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366922517 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 325. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1452 736. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3160. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1628 720. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000003158 -0.000002100 2 9 0.000000315 -0.000002332 -0.000000747 3 9 -0.000000161 0.000001405 -0.000000207 4 8 -0.000000205 0.000001471 0.000000604 5 7 -0.000000162 -0.000000964 0.000003086 6 7 0.000000061 -0.000000251 -0.000001390 7 7 -0.000000067 0.000000323 0.000003697 8 7 -0.000000071 -0.000001261 0.000005422 9 7 -0.000000278 0.000002448 -0.000000045 10 6 -0.000000019 0.000000078 0.000000081 11 6 0.000000113 -0.000000403 -0.000001675 12 6 0.000000132 -0.000001378 0.000001319 13 6 -0.000000074 0.000000408 0.000000021 14 6 -0.000000019 0.000001100 -0.000002861 15 6 0.000000221 -0.000001040 -0.000001665 16 6 0.000000092 -0.000000774 -0.000000469 17 6 -0.000000229 0.000001985 0.000000369 18 6 0.000000149 -0.000001206 -0.000001515 19 6 0.000000114 -0.000000492 -0.000000471 20 6 -0.000000281 0.000002351 0.000000265 21 6 0.000000079 -0.000001873 0.000003838 22 6 0.000000403 -0.000002813 -0.000001797 23 6 -0.000000155 0.000001075 -0.000000101 24 6 0.000000121 -0.000000420 -0.000001216 25 6 -0.000000258 0.000000318 0.000005082 26 6 0.000000268 -0.000001340 -0.000001260 27 6 -0.000000108 0.000001242 -0.000000777 28 6 0.000000134 -0.000000592 -0.000001062 29 6 -0.000000178 0.000001983 -0.000000415 30 6 -0.000000082 0.000001074 -0.000000618 31 6 -0.000000333 0.000001794 -0.000000220 32 1 0.000000251 -0.000001350 -0.000002133 33 1 0.000000129 -0.000001496 0.000001436 34 1 0.000000278 -0.000002500 0.000000870 35 1 -0.000000161 0.000002069 -0.000002441 36 1 -0.000000069 0.000001577 -0.000002908 37 1 0.000000071 0.000000726 -0.000004107 38 1 -0.000000260 0.000001547 0.000001804 39 1 -0.000000385 0.000002947 0.000000656 40 1 0.000000211 -0.000001466 -0.000000820 41 1 -0.000000462 0.000003568 0.000000532 42 1 0.000000274 -0.000003013 0.000003363 43 1 0.000000557 -0.000003805 -0.000002016 44 1 -0.000000377 0.000001208 0.000006066 45 1 0.000000367 -0.000002651 -0.000001625 46 1 -0.000000207 0.000001940 -0.000000641 47 1 0.000000198 -0.000001333 -0.000001105 48 1 -0.000000401 0.000003273 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006066 RMS 0.000001649 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 0.000000023 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= 5.46D-11 DEPred=-4.23D-12 R=-1.29D+01 Trust test=-1.29D+01 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-4.80039071D-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: 0.81344 0.18656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 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D114 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.742435D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715045 2.562906 2 9 0 -3.569145 -1.141889 1.732316 3 9 0 -7.010469 -1.112027 -1.437622 4 8 0 -0.873477 0.289525 -1.258822 5 7 0 -2.130158 2.040755 0.730037 6 7 0 1.550131 -1.017927 0.230148 7 7 0 -1.822767 2.742864 -0.383037 8 7 0 -3.484063 3.761743 0.750026 9 7 0 8.660237 0.931258 -1.670427 10 6 0 -1.561191 -0.210096 -0.138944 11 6 0 -0.886811 -1.562554 0.256364 12 6 0 -1.437741 0.801625 1.025182 13 6 0 -3.038173 -0.457748 -0.476159 14 6 0 -0.805409 -2.514196 -0.940380 15 6 0 0.478306 -1.383658 0.866437 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519360 -0.243085 -1.770074 18 6 0 2.652040 -0.968857 1.055482 19 6 0 -5.304214 -1.134354 0.171261 20 6 0 -4.851054 -0.457121 -2.113408 21 6 0 -3.121537 2.659968 1.389436 22 6 0 2.404127 -1.316501 2.361229 23 6 0 -5.722503 -0.899728 -1.130317 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664990 3.762547 -0.327558 26 6 0 5.114083 -0.524605 1.273150 27 6 0 4.033024 -0.209941 -0.863092 28 6 0 6.325901 -0.140919 0.723252 29 6 0 5.239899 0.175383 -1.424871 30 6 0 6.396333 0.212356 -0.632989 31 6 0 7.644077 0.608566 -1.204825 32 1 0 -1.527242 -2.012061 1.021192 33 1 0 -0.379687 1.026514 1.181829 34 1 0 -1.858868 0.401621 1.947331 35 1 0 -0.152153 -2.101175 -1.710368 36 1 0 -1.796915 -2.678401 -1.369970 37 1 0 -0.404156 -3.480208 -0.623021 38 1 0 -1.071869 1.244837 -1.315717 39 1 0 -2.815574 0.094675 -2.522317 40 1 0 -5.989142 -1.481714 0.935498 41 1 0 -5.210967 -0.286992 -3.121827 42 1 0 -3.534973 2.283549 2.314776 43 1 0 3.087242 -1.361436 3.197303 44 1 0 -2.679226 4.528691 -1.090736 45 1 0 5.081679 -0.795721 2.323100 46 1 0 3.134185 -0.240084 -1.468341 47 1 0 7.219919 -0.113464 1.336942 48 1 0 5.293141 0.448507 -2.473445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611308 4.273463 6.297539 0.000000 5 N 5.076305 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811440 7 N 5.931097 4.755614 6.548633 2.772548 1.351436 8 N 7.156883 5.001774 6.401171 4.786119 2.189809 9 N 9.352730 12.862130 15.805070 9.564148 11.109717 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672956 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959654 3.843441 6.110974 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140698 5.872963 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641255 11.141069 5.200819 6.618301 25 C 7.073230 5.395746 6.623965 4.017294 2.090244 26 C 4.702503 8.717243 12.437770 6.551684 7.704224 27 C 4.977127 8.086881 11.095160 4.947708 6.751926 28 C 6.077595 9.996605 13.545154 7.479635 8.732965 29 C 6.294649 9.449989 12.317837 6.116695 7.901960 30 C 6.767109 10.331476 13.496065 7.297106 8.826207 31 C 8.191692 11.722937 14.757045 8.523698 10.066307 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271528 3.895850 7.443262 2.596875 2.072908 34 H 3.416542 2.313807 6.347285 3.356036 2.059651 35 H 4.384791 4.944506 6.934645 2.537647 5.198429 36 H 4.784301 3.889196 5.444194 3.110254 5.176052 37 H 3.821160 4.586120 7.065071 3.851675 5.940613 38 H 5.208547 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867146 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186277 6.699520 44 H 8.006410 6.396644 7.120232 4.610803 3.131536 45 H 4.433272 8.677882 12.667405 7.033620 7.911639 46 H 4.909591 7.482786 10.182104 4.047930 6.143972 47 H 6.775666 10.845178 14.532697 8.509021 9.614204 48 H 7.118505 9.937701 12.445362 6.287111 8.240323 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716000 12.702530 0.000000 10 C 3.235606 2.974555 4.501468 10.398351 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587510 2.428937 3.609078 10.452381 1.547258 13 C 4.676025 3.424880 4.416611 11.840963 1.535096 14 C 3.026141 5.383524 7.029942 10.099632 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317710 4.702752 12.939253 2.577695 17 C 5.504636 3.703808 4.731892 12.236486 2.548745 18 C 1.377602 5.989166 7.753944 6.865817 4.444512 19 C 6.855587 5.240281 5.255444 14.236026 3.867907 20 C 6.839732 4.733351 5.278895 13.589658 3.844831 21 C 6.057668 2.198939 1.324455 12.294770 3.606645 22 C 2.315159 6.471172 7.940738 7.774675 4.816507 23 C 7.399733 5.388399 5.502328 14.508874 4.333005 24 C 2.454786 6.709723 8.604532 5.395753 5.557209 25 C 6.397751 1.323696 1.353540 11.750755 4.127450 26 C 3.746061 7.844692 9.621567 4.833155 6.830242 27 C 2.830684 6.575697 8.653498 4.833759 5.640889 28 C 4.880602 8.714406 10.557789 3.511179 7.934380 29 C 4.216333 7.586740 9.679859 3.511461 6.932317 30 C 5.073881 8.603461 10.589292 2.591980 7.984030 31 C 6.468447 9.739184 11.730281 1.163398 9.302864 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968103 2.734437 4.159938 9.479697 2.160925 34 H 4.072482 3.303534 3.919849 11.136438 2.194391 35 H 2.799429 5.293154 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986867 11.066704 2.768307 37 H 3.257294 6.387228 7.988551 10.135153 3.502384 38 H 3.792715 1.917766 4.052258 9.743615 1.934183 39 H 5.279520 3.546138 4.960090 11.537757 2.710504 40 H 7.586387 6.078181 5.814092 15.073738 4.730559 41 H 7.581718 5.306684 5.862227 14.000035 4.714273 42 H 6.411218 3.228129 2.153158 12.900918 4.016818 43 H 3.359273 7.332960 8.684364 7.746580 5.836442 44 H 7.099096 2.103221 2.150437 11.910540 4.961049 45 H 4.111162 8.216820 9.829394 5.633541 7.108611 46 H 2.449313 5.886190 8.045930 5.652444 4.880036 47 H 5.847182 9.637795 11.398988 3.494314 8.904800 48 H 4.844581 7.763377 9.920062 3.495027 7.270868 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456662 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586004 6.197327 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582765 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689303 8.338095 6.625600 4.732210 27 C 5.223746 5.875212 7.086110 5.359664 4.123700 28 C 7.366292 7.826474 9.445891 7.697773 5.979906 29 C 6.586619 7.140435 8.356278 6.634328 5.509398 30 C 7.548870 8.029289 9.459574 7.706728 6.310196 31 C 8.923278 9.353589 10.760040 9.011958 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465567 7.199423 5.796725 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836589 8.595469 6.947033 4.864009 46 H 4.570771 5.310868 6.255382 4.579381 3.716537 47 H 8.305816 8.711467 10.422779 8.680760 6.876344 48 H 7.048975 7.594067 8.615176 6.951274 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827450 4.543667 4.997738 22 C 6.662613 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809669 1.470285 9.275879 9.177869 25 C 4.912170 4.342337 7.250503 5.585156 5.076783 26 C 9.127201 9.158428 2.511253 10.494135 10.525079 27 C 8.140896 7.606722 2.482740 9.439726 8.975033 28 C 10.326641 10.156589 3.780624 11.685512 11.535638 29 C 9.462340 8.776041 3.762771 10.744364 10.134173 30 C 10.482937 9.991064 4.273865 11.805221 11.364134 31 C 11.829576 11.210136 5.702428 13.137337 12.573365 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169418 5.116660 35 H 4.551249 3.846316 4.098240 5.569471 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528413 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102331 4.405330 5.371420 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953092 6.368146 5.533626 45 H 9.240655 9.541350 2.745902 10.611874 10.883770 46 H 7.390977 6.660384 2.670816 8.642603 8.014191 47 H 11.251056 11.180450 4.655795 12.619625 12.559116 48 H 9.810306 8.867537 4.630082 11.036479 10.190902 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077954 8.854756 0.000000 24 C 7.822909 2.538639 9.811932 0.000000 25 C 2.090977 7.663045 5.632905 7.946339 0.000000 26 C 8.830654 3.025703 11.106258 1.403773 9.025293 27 C 8.031064 3.778098 9.783533 1.403212 7.805821 28 C 9.876378 4.409680 12.213745 2.425948 9.857858 29 C 9.165538 4.960027 11.018933 2.426825 8.749806 30 C 10.033486 5.219238 12.179912 2.803774 9.736771 31 C 11.262188 6.624175 13.451616 4.232355 10.816379 32 H 4.950276 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824960 6.132056 4.663230 3.871271 34 H 2.646829 4.614801 5.108140 6.064805 4.137726 35 H 6.410500 4.871158 5.727891 4.901403 6.527614 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633987 5.933046 5.355803 7.593166 38 H 3.677171 5.671237 5.124640 5.634720 3.139006 39 H 4.687873 7.285995 3.372942 7.434719 4.277023 40 H 5.057939 8.515103 2.162728 9.989809 6.336211 41 H 5.779428 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945173 5.175636 8.212557 3.150593 43 H 7.615051 1.080595 9.826143 2.948870 8.471601 44 H 3.136721 8.480731 6.223411 8.507915 1.081489 45 H 8.950210 2.727994 11.343159 2.165823 9.370949 46 H 7.463996 4.044412 8.887649 2.147325 7.138128 47 H 10.707025 5.068364 13.198934 3.408810 10.747346 48 H 9.519412 5.902180 11.178826 3.409979 8.883667 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709275 5.018221 6.821885 6.252924 7.061931 34 H 7.066432 6.556438 8.293562 7.862279 8.651140 35 H 6.254614 4.670155 7.192378 5.859902 7.028217 36 H 7.706285 6.351252 8.763592 7.593671 8.719457 37 H 6.540797 5.517323 7.632626 6.772124 7.738332 38 H 6.935356 5.327399 7.797738 6.402660 7.570084 39 H 8.812976 7.053305 9.703391 8.130286 9.404395 40 H 11.149515 10.261391 12.389636 11.593476 12.598810 41 H 11.224034 9.516259 12.161632 10.597832 11.881628 42 H 9.152972 8.578515 10.278514 9.768711 10.564564 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584332 8.219534 10.304762 9.042979 10.060121 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381622 3.252018 0.000000 34 H 10.014234 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739843 4.034339 2.600869 3.460905 3.492481 39 H 10.554818 4.319097 4.530184 4.581185 3.546101 40 H 13.957612 4.494126 6.149624 4.650798 6.438539 41 H 13.028011 5.806058 6.602122 6.116136 5.556534 42 H 11.839102 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667337 5.397667 5.926730 44 H 11.043142 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869375 7.053087 6.735435 46 H 4.596605 5.573740 4.579844 6.083517 3.784476 47 H 2.676157 8.956404 7.686197 9.113850 8.220982 48 H 2.676175 8.048882 6.773190 8.408133 6.060891 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187042 4.508469 5.357814 4.701336 43 H 6.815378 5.592311 6.667699 8.347309 9.354731 44 H 7.266266 8.338895 3.663046 4.661385 7.154449 45 H 8.031084 6.780892 7.434448 9.307926 11.178512 46 H 5.501892 4.871636 4.463090 6.051658 9.516049 47 H 9.757539 8.561714 8.811091 10.753991 13.285803 48 H 7.827140 7.163664 6.518269 8.116579 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807396 4.167790 9.291556 0.000000 45 H 11.655239 9.150338 2.249899 10.011757 0.000000 46 H 8.507513 8.072074 4.798736 7.528582 4.298429 47 H 13.207485 11.062077 4.700786 11.199834 2.451540 48 H 10.549770 10.209312 6.348170 9.061921 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364920091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1478 487. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000003138 -0.000002110 2 9 0.000000317 -0.000002327 -0.000000739 3 9 -0.000000185 0.000001409 -0.000000212 4 8 -0.000000190 0.000001489 0.000000596 5 7 -0.000000188 -0.000001010 0.000003203 6 7 0.000000021 -0.000000230 -0.000001340 7 7 -0.000000097 0.000000296 0.000003655 8 7 -0.000000050 -0.000001273 0.000005399 9 7 -0.000000316 0.000002448 -0.000000024 10 6 -0.000000039 0.000000035 0.000000115 11 6 0.000000099 -0.000000370 -0.000001681 12 6 0.000000140 -0.000001397 0.000001303 13 6 -0.000000084 0.000000406 0.000000027 14 6 -0.000000020 0.000001109 -0.000002853 15 6 0.000000249 -0.000001070 -0.000001697 16 6 0.000000109 -0.000000765 -0.000000491 17 6 -0.000000206 0.000001979 0.000000396 18 6 0.000000181 -0.000001183 -0.000001511 19 6 0.000000097 -0.000000485 -0.000000482 20 6 -0.000000295 0.000002350 0.000000247 21 6 0.000000148 -0.000001852 0.000003755 22 6 0.000000411 -0.000002848 -0.000001830 23 6 -0.000000129 0.000001075 -0.000000069 24 6 0.000000106 -0.000000433 -0.000001206 25 6 -0.000000295 0.000000408 0.000005094 26 6 0.000000230 -0.000001351 -0.000001275 27 6 -0.000000105 0.000001241 -0.000000780 28 6 0.000000120 -0.000000597 -0.000001036 29 6 -0.000000218 0.000001974 -0.000000420 30 6 -0.000000119 0.000001073 -0.000000596 31 6 -0.000000197 0.000001826 -0.000000284 32 1 0.000000256 -0.000001357 -0.000002135 33 1 0.000000126 -0.000001491 0.000001433 34 1 0.000000281 -0.000002496 0.000000868 35 1 -0.000000162 0.000002065 -0.000002442 36 1 -0.000000074 0.000001572 -0.000002913 37 1 0.000000074 0.000000720 -0.000004111 38 1 -0.000000256 0.000001542 0.000001805 39 1 -0.000000390 0.000002939 0.000000640 40 1 0.000000213 -0.000001459 -0.000000817 41 1 -0.000000460 0.000003567 0.000000528 42 1 0.000000275 -0.000003014 0.000003385 43 1 0.000000557 -0.000003818 -0.000002005 44 1 -0.000000379 0.000001194 0.000006073 45 1 0.000000388 -0.000002643 -0.000001610 46 1 -0.000000209 0.000001930 -0.000000635 47 1 0.000000201 -0.000001322 -0.000001097 48 1 -0.000000397 0.000003278 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001649 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 0.000000025 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 Trust test= 0.00D+00 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.59012426D-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= 5.36437097D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.640596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715076 2.562901 2 9 0 -3.569141 -1.141869 1.732325 3 9 0 -7.010478 -1.112013 -1.437599 4 8 0 -0.873477 0.289506 -1.258835 5 7 0 -2.130139 2.040754 0.730020 6 7 0 1.550127 -1.017933 0.230150 7 7 0 -1.822754 2.742853 -0.383063 8 7 0 -3.484035 3.761750 0.750007 9 7 0 8.660221 0.931310 -1.670408 10 6 0 -1.561189 -0.210105 -0.138951 11 6 0 -0.886815 -1.562564 0.256363 12 6 0 -1.437727 0.801622 1.025168 13 6 0 -3.038174 -0.457750 -0.476157 14 6 0 -0.805417 -2.514212 -0.940378 15 6 0 0.478303 -1.383672 0.866436 16 6 0 -3.968968 -0.907065 0.462177 17 6 0 -3.519365 -0.243096 -1.770073 18 6 0 2.652037 -0.968870 1.055483 19 6 0 -5.304216 -1.134337 0.171278 20 6 0 -4.851061 -0.457127 -2.113399 21 6 0 -3.121509 2.659978 1.389422 22 6 0 2.404126 -1.316530 2.361226 23 6 0 -5.722509 -0.899720 -1.130300 24 6 0 3.948659 -0.565588 0.491682 25 6 0 -2.664971 3.762542 -0.327584 26 6 0 5.114082 -0.524629 1.273149 27 6 0 4.033011 -0.209908 -0.863079 28 6 0 6.325898 -0.140930 0.723254 29 6 0 5.239883 0.175430 -1.424854 30 6 0 6.396322 0.212381 -0.632977 31 6 0 7.644064 0.608606 -1.204809 32 1 0 -1.527247 -2.012065 1.021193 33 1 0 -0.379671 1.026507 1.181808 34 1 0 -1.858851 0.401627 1.947322 35 1 0 -0.152159 -2.101196 -1.710367 36 1 0 -1.796924 -2.678414 -1.369967 37 1 0 -0.404168 -3.480224 -0.623015 38 1 0 -1.071866 1.244818 -1.315737 39 1 0 -2.815580 0.094653 -2.522322 40 1 0 -5.989144 -1.481685 0.935521 41 1 0 -5.210977 -0.287004 -3.121819 42 1 0 -3.534940 2.283569 2.314769 43 1 0 3.087242 -1.361472 3.197299 44 1 0 -2.679209 4.528680 -1.090768 45 1 0 5.081684 -0.795775 2.323091 46 1 0 3.134169 -0.240033 -1.468324 47 1 0 7.219918 -0.113493 1.336940 48 1 0 5.293121 0.448583 -2.473421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611320 4.273463 6.297539 0.000000 5 N 5.076321 3.633791 6.201308 2.932851 0.000000 6 N 2.562360 5.336553 8.722052 3.130547 4.811423 7 N 5.931117 4.755608 6.548627 2.772547 1.351436 8 N 7.156899 5.001768 6.401171 4.786120 2.189808 9 N 9.352730 12.862113 15.805068 9.564136 11.109671 10 C 3.861741 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090360 6.369596 2.392942 3.841108 12 C 3.672970 2.969875 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139038 2.420101 2.919232 14 C 3.916029 4.082259 6.380923 2.822566 5.029198 15 C 1.749974 4.146087 7.839912 3.023841 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484634 17 C 6.259464 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260280 9.979987 4.401003 5.659768 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405261 4.111178 2.355560 4.136292 4.661315 21 C 5.959668 3.843436 6.110977 4.205479 1.342037 22 C 1.712012 6.008822 10.154194 5.140708 5.872968 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641245 11.141068 5.200817 6.618279 25 C 7.073249 5.395739 6.623960 4.017295 2.090245 26 C 4.702503 8.717235 12.437770 6.551688 7.704215 27 C 4.977126 8.086866 11.095157 4.947693 6.751879 28 C 6.077595 9.996594 13.545154 7.479635 8.732946 29 C 6.294649 9.449972 12.317834 6.116678 7.901908 30 C 6.767109 10.331462 13.496063 7.297097 8.826169 31 C 8.191692 11.722921 14.757043 8.523687 10.066263 32 H 2.767190 2.330726 6.076312 3.305022 4.107750 33 H 3.271549 3.895850 7.443262 2.596874 2.072909 34 H 3.416552 2.313806 6.347287 3.356036 2.059651 35 H 4.384785 4.944513 6.934654 2.537644 5.198428 36 H 4.784294 3.889208 5.444202 3.110249 5.176053 37 H 3.821147 4.586129 7.065076 3.851673 5.940613 38 H 5.208563 4.606879 6.390353 0.977352 2.436919 39 H 6.469777 4.494315 4.497759 2.325108 3.851606 40 H 6.938147 2.570366 2.609881 5.841435 5.228932 41 H 8.360949 5.195106 2.599123 4.755731 5.454052 42 H 5.867156 3.474772 6.139186 4.881631 2.131631 43 H 2.446142 6.819224 11.113436 6.186288 6.699528 44 H 8.006430 6.396637 7.120225 4.610804 3.131536 45 H 4.433273 8.677878 12.667406 7.033632 7.911648 46 H 4.909589 7.482769 10.182100 4.047903 6.143911 47 H 6.775667 10.845169 14.532697 8.509025 9.614193 48 H 7.118504 9.937682 12.445358 6.287086 8.240256 6 7 8 9 10 6 N 0.000000 7 N 5.088798 0.000000 8 N 6.961207 2.254297 0.000000 9 N 7.613482 10.715956 12.702470 0.000000 10 C 3.235599 2.974554 4.501469 10.398336 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587493 2.428937 3.609079 10.452344 1.547258 13 C 4.676021 3.424876 4.416612 11.840952 1.535096 14 C 3.026148 5.383522 7.029943 10.099646 2.553896 15 C 1.299012 4.887159 6.495310 8.873471 2.558826 16 C 5.525083 4.317704 4.702748 12.939241 2.577695 17 C 5.504635 3.703806 4.731897 12.236481 2.548745 18 C 1.377602 5.989161 7.753932 6.865817 4.444509 19 C 6.855584 5.240274 5.255441 14.236018 3.867907 20 C 6.839732 4.733347 5.278899 13.589655 3.844831 21 C 6.057649 2.198939 1.324455 12.294714 3.606646 22 C 2.315159 6.471184 7.940743 7.774676 4.816511 23 C 7.399732 5.388394 5.502329 14.508870 4.333005 24 C 2.454786 6.709707 8.604507 5.395753 5.557202 25 C 6.397738 1.323696 1.353540 11.750702 4.127450 26 C 3.746061 7.844691 9.621556 4.833155 6.830241 27 C 2.830683 6.575652 8.653444 4.833759 5.640872 28 C 4.880602 8.714394 10.557766 3.511179 7.934375 29 C 4.216332 7.586688 9.679797 3.511461 6.932299 30 C 5.073881 8.603427 10.589246 2.591980 7.984017 31 C 6.468446 9.739144 11.730227 1.163398 9.302850 32 H 3.329306 4.966740 6.102418 10.940415 2.143396 33 H 2.968081 2.734439 4.159938 9.479654 2.160924 34 H 4.072464 3.303534 3.919849 11.136400 2.194391 35 H 2.799436 5.293151 7.178369 9.319642 2.833892 36 H 4.064519 5.510425 6.986870 11.066718 2.768307 37 H 3.257305 6.387226 7.988552 10.135177 3.502384 38 H 3.792710 1.917765 4.052259 9.743593 1.934182 39 H 5.279521 3.546139 4.960098 11.537753 2.710504 40 H 7.586383 6.078173 5.814086 15.073728 4.730559 41 H 7.581719 5.306682 5.862233 14.000036 4.714273 42 H 6.411197 3.228129 2.153158 12.900859 4.016820 43 H 3.359274 7.332976 8.684372 7.746581 5.836447 44 H 7.099085 2.103221 2.150437 11.910488 4.961049 45 H 4.111163 8.216838 9.829404 5.633541 7.108616 46 H 2.449312 5.886127 8.045861 5.652445 4.880011 47 H 5.847182 9.637793 11.398975 3.494314 8.904798 48 H 4.844581 7.763308 9.919981 3.495028 7.270844 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815513 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456650 5.914868 4.280832 2.221017 19 C 4.438925 4.407585 2.451916 4.835187 5.829489 20 C 4.749001 4.804779 2.442769 4.687730 6.175761 21 C 4.909943 2.534026 3.634221 6.128988 5.439050 22 C 3.914240 4.586006 6.197327 4.757751 2.438790 23 C 5.074065 5.089201 2.798017 5.178847 6.532323 24 C 4.942787 5.582744 7.054373 5.333776 3.585118 25 C 5.644430 3.478952 4.239366 6.575035 6.147306 26 C 6.174295 6.689293 8.338094 6.625602 4.732210 27 C 5.223746 5.875172 7.086098 5.359681 4.123699 28 C 7.366292 7.826457 9.445888 7.697778 5.979905 29 C 6.586619 7.140393 8.356265 6.634346 5.509397 30 C 7.548870 8.029258 9.459565 7.706740 6.310196 31 C 8.923278 9.353554 10.760030 9.011971 7.720580 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828884 4.236821 3.133353 35 H 2.167457 4.190727 3.543059 1.090968 2.748134 36 H 2.172180 4.239852 2.696469 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718961 38 H 3.222908 2.410417 2.733129 3.787109 3.751515 39 H 3.766642 3.870784 2.131077 3.653694 4.951645 40 H 5.147966 5.092830 3.427754 5.608577 6.468559 41 H 5.633608 5.711394 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943460 6.408196 5.626051 43 H 4.947997 5.465572 7.199424 5.796721 3.498568 44 H 6.490816 4.461997 5.036972 7.289447 6.982581 45 H 6.362571 6.836594 8.595472 6.947029 4.864009 46 H 4.570771 5.310817 6.255366 4.579405 3.716535 47 H 8.305816 8.711456 10.422777 8.680762 6.876344 48 H 7.048974 7.594016 8.615159 6.951297 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826178 0.000000 19 C 1.385338 2.783675 8.006944 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309122 6.827436 4.543667 4.997744 22 C 6.662610 7.301207 1.373788 8.015460 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925043 7.809668 1.470285 9.275874 9.177869 25 C 4.912164 4.342338 7.250496 5.585150 5.076783 26 C 9.127197 9.158431 2.511253 10.494132 10.525081 27 C 8.140885 7.606715 2.482739 9.439718 8.975029 28 C 10.326635 10.156589 3.780623 11.685507 11.535640 29 C 9.462327 8.776034 3.762771 10.744355 10.134169 30 C 10.482927 9.991060 4.273865 11.805214 11.364133 31 C 11.829565 11.210132 5.702428 13.137329 12.573363 32 H 2.737796 3.858620 4.307650 3.969667 4.826099 33 H 4.140003 4.492568 3.631630 5.471888 5.749164 34 H 2.893255 4.122135 4.798098 4.169419 5.116662 35 H 4.551256 3.846320 4.098244 5.569479 4.994505 36 H 3.348463 3.009594 5.347766 4.130461 3.848969 37 H 4.528420 4.636722 4.297051 5.490406 5.579894 38 H 4.023030 2.900096 4.938679 5.077831 4.220805 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714919 4.803146 7.102312 4.405335 5.371430 43 H 7.581390 8.341031 2.220567 8.923282 9.593644 44 H 5.798486 4.892562 7.953089 6.368138 5.533623 45 H 9.240655 9.541357 2.745902 10.611873 10.883775 46 H 7.390962 6.660373 2.670815 8.642593 8.014184 47 H 11.251051 11.180453 4.655795 12.619621 12.559119 48 H 9.810291 8.867526 4.630082 11.036468 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822882 2.538640 9.811930 0.000000 25 C 2.090977 7.663055 5.632901 7.946320 0.000000 26 C 8.830640 3.025703 11.106258 1.403773 9.025289 27 C 8.031012 3.778098 9.783528 1.403212 7.805771 28 C 9.876353 4.409681 12.213743 2.425948 9.857843 29 C 9.165479 4.960027 11.018927 2.426825 8.749748 30 C 10.033441 5.219239 12.179908 2.803774 9.736731 31 C 11.262136 6.624176 13.451612 4.232355 10.816331 32 H 4.950278 4.211312 4.844219 5.688429 6.038187 33 H 3.198282 3.824967 6.132056 4.663205 3.871272 34 H 2.646829 4.614797 5.108142 6.064781 4.137726 35 H 6.410500 4.871156 5.727899 4.901411 6.527613 36 H 6.153631 5.781466 4.316412 6.398554 6.582247 37 H 7.009702 4.633981 5.933051 5.355816 7.593166 38 H 3.677172 5.671250 5.124637 5.634715 3.139006 39 H 4.687881 7.286001 3.372942 7.434720 4.277028 40 H 5.057937 8.515097 2.162728 9.989802 6.336204 41 H 5.779436 9.439994 2.145514 9.850580 5.539740 42 H 1.081145 6.945169 5.175644 8.212526 3.150593 43 H 7.615055 1.080595 9.826141 2.948870 8.471615 44 H 3.136721 8.480745 6.223404 8.507899 1.081489 45 H 8.950215 2.727996 11.343161 2.165823 9.370966 46 H 7.463932 4.044411 8.887643 2.147325 7.138061 47 H 10.707008 5.068364 13.198934 3.408810 10.747340 48 H 9.519339 5.902180 11.178819 3.409979 8.883589 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141232 8.078477 7.520794 8.394486 33 H 5.709263 5.018172 6.821864 6.252872 7.061892 34 H 7.066418 6.556399 8.293541 7.862237 8.651106 35 H 6.254616 4.670173 7.192383 5.859920 7.028230 36 H 7.706286 6.351267 8.763597 7.593688 8.719468 37 H 6.540800 5.517351 7.632635 6.772155 7.738353 38 H 6.935361 5.327373 7.797736 6.402631 7.570068 39 H 8.812982 7.053300 9.703395 8.130280 9.404394 40 H 11.149510 10.261382 12.389630 11.593466 12.598802 41 H 11.224039 9.516258 12.161636 10.597831 11.881629 42 H 9.152952 8.578463 10.278484 9.768651 10.564515 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584332 8.219486 10.304750 9.042921 10.060083 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381581 3.252022 0.000000 34 H 10.014198 2.606451 1.778893 0.000000 35 H 8.269202 3.059449 4.266024 4.749275 0.000000 36 H 9.998201 2.496876 4.716630 4.527129 1.776036 37 H 9.046052 2.473907 4.854751 4.877653 1.774137 38 H 8.739823 4.034340 2.600869 3.460905 3.492478 39 H 10.554815 4.319092 4.530185 4.581188 3.546101 40 H 13.957603 4.494125 6.149623 4.650798 6.438549 41 H 13.028012 5.806052 6.602123 6.116138 5.556539 42 H 11.839048 4.914941 3.580437 2.546762 6.846247 43 H 6.635088 5.143172 4.667347 5.397666 5.926728 44 H 11.043095 6.969128 4.766308 5.189946 7.122159 45 H 4.580847 6.844872 5.869382 7.053085 6.735431 46 H 4.596605 5.573741 4.579780 6.083470 3.784503 47 H 2.676157 8.956404 7.686184 9.113834 8.220984 48 H 2.676175 8.048884 6.773127 8.408084 6.060916 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822002 0.000000 39 H 3.171038 4.711902 2.412315 0.000000 40 H 4.931748 6.133118 6.056533 4.951063 0.000000 41 H 4.521458 6.288567 4.768715 2.498597 4.300559 42 H 6.420222 7.187045 4.508470 5.357824 4.701338 43 H 6.815375 5.592303 6.667715 8.347315 9.354724 44 H 7.266263 8.338894 3.663047 4.661388 7.154439 45 H 8.031081 6.780884 7.434465 9.307936 11.178509 46 H 5.501913 4.871675 4.463048 6.051647 9.516039 47 H 9.757541 8.561717 8.811095 10.753997 13.285797 48 H 7.827161 7.163703 6.518227 8.116568 11.943044 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485522 7.610418 0.000000 44 H 5.807395 4.167790 9.291575 0.000000 45 H 11.655246 9.150335 2.249901 10.011779 0.000000 46 H 8.507509 8.072011 4.798736 7.528515 4.298429 47 H 13.207490 11.062053 4.700787 11.199833 2.451540 48 H 10.549767 10.209240 6.348170 9.061841 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3371122196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3395 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000003237 -0.000002135 2 9 0.000000327 -0.000002340 -0.000000747 3 9 -0.000000100 0.000001405 -0.000000182 4 8 -0.000000201 0.000001466 0.000000584 5 7 0.000000170 -0.000001077 0.000002632 6 7 0.000000224 -0.000000263 -0.000001470 7 7 -0.000000169 0.000000483 0.000003883 8 7 -0.000000128 -0.000000858 0.000005271 9 7 -0.000000191 0.000002471 -0.000000093 10 6 0.000000022 0.000000200 0.000000060 11 6 0.000000114 -0.000000425 -0.000001645 12 6 0.000000100 -0.000001286 0.000001334 13 6 -0.000000026 0.000000408 -0.000000019 14 6 -0.000000013 0.000001052 -0.000002890 15 6 0.000000076 -0.000001001 -0.000001544 16 6 0.000000063 -0.000000821 -0.000000343 17 6 -0.000000345 0.000001994 0.000000249 18 6 0.000000181 -0.000001280 -0.000001421 19 6 0.000000112 -0.000000505 -0.000000432 20 6 -0.000000273 0.000002337 0.000000331 21 6 -0.000000014 -0.000001902 0.000003921 22 6 0.000000404 -0.000002696 -0.000001844 23 6 -0.000000183 0.000001113 -0.000000277 24 6 0.000000120 -0.000000437 -0.000001153 25 6 -0.000000178 -0.000000091 0.000005151 26 6 0.000000290 -0.000001324 -0.000001260 27 6 -0.000000142 0.000001234 -0.000000766 28 6 0.000000124 -0.000000604 -0.000001020 29 6 -0.000000127 0.000001992 -0.000000449 30 6 -0.000000006 0.000001081 -0.000000649 31 6 -0.000000516 0.000001745 -0.000000123 32 1 0.000000235 -0.000001340 -0.000002137 33 1 0.000000115 -0.000001509 0.000001442 34 1 0.000000259 -0.000002534 0.000000915 35 1 -0.000000144 0.000002088 -0.000002457 36 1 -0.000000071 0.000001589 -0.000002900 37 1 0.000000062 0.000000733 -0.000004097 38 1 -0.000000253 0.000001544 0.000001824 39 1 -0.000000381 0.000002953 0.000000693 40 1 0.000000194 -0.000001480 -0.000000810 41 1 -0.000000460 0.000003566 0.000000563 42 1 0.000000170 -0.000003088 0.000003540 43 1 0.000000519 -0.000003785 -0.000002073 44 1 -0.000000381 0.000001186 0.000006113 45 1 0.000000360 -0.000002616 -0.000001664 46 1 -0.000000214 0.000001923 -0.000000667 47 1 0.000000183 -0.000001312 -0.000001113 48 1 -0.000000406 0.000003248 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006113 RMS 0.000001649 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 0.000000048 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= -3.55D-11 DEPred=-2.64D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.44398302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.10332 0.89668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.189620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715066 2.562900 2 9 0 -3.569142 -1.141879 1.732320 3 9 0 -7.010475 -1.112016 -1.437607 4 8 0 -0.873478 0.289515 -1.258831 5 7 0 -2.130147 2.040754 0.730029 6 7 0 1.550129 -1.017931 0.230147 7 7 0 -1.822760 2.742858 -0.383049 8 7 0 -3.484045 3.761747 0.750021 9 7 0 8.660229 0.931287 -1.670414 10 6 0 -1.561190 -0.210101 -0.138949 11 6 0 -0.886813 -1.562561 0.256361 12 6 0 -1.437733 0.801622 1.025174 13 6 0 -3.038174 -0.457749 -0.476158 14 6 0 -0.805413 -2.514204 -0.940383 15 6 0 0.478305 -1.383668 0.866434 16 6 0 -3.968969 -0.907070 0.462173 17 6 0 -3.519364 -0.243089 -1.770073 18 6 0 2.652038 -0.968865 1.055481 19 6 0 -5.304215 -1.134344 0.171271 20 6 0 -4.851059 -0.457121 -2.113402 21 6 0 -3.121519 2.659972 1.389432 22 6 0 2.404126 -1.316519 2.361226 23 6 0 -5.722507 -0.899721 -1.130307 24 6 0 3.948661 -0.565587 0.491680 25 6 0 -2.664978 3.762545 -0.327568 26 6 0 5.114079 -0.524604 1.273153 27 6 0 4.033020 -0.209936 -0.863089 28 6 0 6.325896 -0.140911 0.723257 29 6 0 5.239894 0.175395 -1.424865 30 6 0 6.396327 0.212370 -0.632981 31 6 0 7.644070 0.608588 -1.204815 32 1 0 -1.527245 -2.012065 1.021189 33 1 0 -0.379677 1.026508 1.181817 34 1 0 -1.858857 0.401622 1.947326 35 1 0 -0.152156 -2.101186 -1.710371 36 1 0 -1.796920 -2.678406 -1.369973 37 1 0 -0.404164 -3.480217 -0.623022 38 1 0 -1.071868 1.244827 -1.315728 39 1 0 -2.815579 0.094665 -2.522320 40 1 0 -5.989143 -1.481697 0.935511 41 1 0 -5.210974 -0.286995 -3.121822 42 1 0 -3.534951 2.283559 2.314776 43 1 0 3.087241 -1.361459 3.197299 44 1 0 -2.679216 4.528686 -1.090748 45 1 0 5.081676 -0.795725 2.323102 46 1 0 3.134182 -0.240079 -1.468339 47 1 0 7.219913 -0.113455 1.336949 48 1 0 5.293136 0.448525 -2.473437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611315 4.273463 6.297539 0.000000 5 N 5.076313 3.633793 6.201308 2.932851 0.000000 6 N 2.562360 5.336555 8.722052 3.130549 4.811430 7 N 5.931108 4.755610 6.548629 2.772548 1.351436 8 N 7.156891 5.001771 6.401172 4.786120 2.189808 9 N 9.352730 12.862120 15.805071 9.564143 11.109691 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672963 2.969875 6.386139 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916033 4.082256 6.380921 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484634 17 C 6.259463 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260282 9.979987 4.401002 5.659771 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405260 4.111178 2.355560 4.136293 4.661314 21 C 5.959660 3.843438 6.110977 4.205479 1.342037 22 C 1.712012 6.008823 10.154195 5.140704 5.872964 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641248 11.141069 5.200818 6.618287 25 C 7.073240 5.395742 6.623962 4.017295 2.090245 26 C 4.702503 8.717236 12.437769 6.551684 7.704210 27 C 4.977127 8.086875 11.095162 4.947705 6.751907 28 C 6.077595 9.996596 13.545154 7.479634 8.732947 29 C 6.294649 9.449982 12.317838 6.116690 7.901938 30 C 6.767109 10.331468 13.496065 7.297102 8.826185 31 C 8.191692 11.722928 14.757045 8.523693 10.066282 32 H 2.767191 2.330724 6.076314 3.305022 4.107749 33 H 3.271540 3.895850 7.443262 2.596874 2.072908 34 H 3.416546 2.313806 6.347286 3.356036 2.059651 35 H 4.384788 4.944511 6.934652 2.537645 5.198429 36 H 4.784297 3.889204 5.444200 3.110250 5.176052 37 H 3.821153 4.586126 7.065074 3.851674 5.940613 38 H 5.208556 4.606880 6.390354 0.977352 2.436919 39 H 6.469775 4.494314 4.497759 2.325109 3.851604 40 H 6.938148 2.570367 2.609880 5.841435 5.228933 41 H 8.360949 5.195106 2.599123 4.755731 5.454051 42 H 5.867150 3.474774 6.139184 4.881631 2.131631 43 H 2.446142 6.819224 11.113436 6.186283 6.699523 44 H 8.006421 6.396640 7.120228 4.610804 3.131536 45 H 4.433272 8.677874 12.667403 7.033622 7.911629 46 H 4.909590 7.482781 10.182106 4.047925 6.143954 47 H 6.775666 10.845169 14.532695 8.509020 9.614186 48 H 7.118505 9.937694 12.445365 6.287104 8.240299 6 7 8 9 10 6 N 0.000000 7 N 5.088803 0.000000 8 N 6.961214 2.254297 0.000000 9 N 7.613482 10.715976 12.702496 0.000000 10 C 3.235602 2.974554 4.501469 10.398344 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587500 2.428937 3.609078 10.452360 1.547258 13 C 4.676023 3.424877 4.416612 11.840958 1.535096 14 C 3.026145 5.383523 7.029943 10.099640 2.553896 15 C 1.299012 4.887159 6.495311 8.873472 2.558826 16 C 5.525085 4.317706 4.702751 12.939247 2.577695 17 C 5.504636 3.703807 4.731896 12.236485 2.548745 18 C 1.377602 5.989163 7.753935 6.865817 4.444510 19 C 6.855585 5.240276 5.255443 14.236023 3.867907 20 C 6.839732 4.733348 5.278899 13.589659 3.844831 21 C 6.057657 2.198939 1.324455 12.294738 3.606646 22 C 2.315159 6.471178 7.940738 7.774675 4.816509 23 C 7.399733 5.388396 5.502330 14.508873 4.333005 24 C 2.454786 6.709714 8.604516 5.395753 5.557205 25 C 6.397743 1.323696 1.353540 11.750726 4.127450 26 C 3.746061 7.844683 9.621550 4.833155 6.830238 27 C 2.830684 6.575682 8.653477 4.833759 5.640883 28 C 4.880602 8.714392 10.557765 3.511179 7.934375 29 C 4.216333 7.586720 9.679833 3.511461 6.932311 30 C 5.073881 8.603443 10.589265 2.591980 7.984023 31 C 6.468447 9.739162 11.730250 1.163398 9.302857 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968090 2.734438 4.159938 9.479672 2.160925 34 H 4.072471 3.303534 3.919849 11.136416 2.194391 35 H 2.799433 5.293152 7.178370 9.319636 2.833892 36 H 4.064517 5.510426 6.986870 11.066712 2.768306 37 H 3.257301 6.387227 7.988552 10.135167 3.502384 38 H 3.792713 1.917766 4.052260 9.743604 1.934182 39 H 5.279521 3.546138 4.960097 11.537757 2.710504 40 H 7.586385 6.078176 5.814089 15.073733 4.730559 41 H 7.581720 5.306683 5.862232 14.000038 4.714273 42 H 6.411205 3.228129 2.153158 12.900883 4.016820 43 H 3.359274 7.332968 8.684366 7.746580 5.836445 44 H 7.099090 2.103221 2.150437 11.910512 4.961049 45 H 4.111163 8.216815 9.829380 5.633541 7.108608 46 H 2.449312 5.886174 8.045910 5.652444 4.880030 47 H 5.847182 9.637782 11.398965 3.494314 8.904795 48 H 4.844581 7.763354 9.920033 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815511 4.490970 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456654 5.914868 4.280831 2.221017 19 C 4.438925 4.407585 2.451916 4.835185 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909943 2.534026 3.634221 6.128987 5.439051 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178845 6.532323 24 C 4.942788 5.582752 7.054375 5.333774 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689290 8.338092 6.625605 4.732210 27 C 5.223746 5.875196 7.086107 5.359670 4.123700 28 C 7.366292 7.826459 9.445887 7.697779 5.979906 29 C 6.586619 7.140416 8.356274 6.634336 5.509398 30 C 7.548871 8.029271 9.459570 7.706735 6.310196 31 C 8.923279 9.353569 10.760035 9.011966 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133355 35 H 2.167457 4.190728 3.543058 1.090968 2.748133 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787109 3.751513 39 H 3.766643 3.870783 2.131076 3.653695 4.951645 40 H 5.147966 5.092831 3.427755 5.608574 6.468559 41 H 5.633609 5.711393 3.427791 5.397046 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626052 43 H 4.947997 5.465568 7.199423 5.796723 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836579 8.595466 6.947037 4.864009 46 H 4.570771 5.310852 6.255380 4.579388 3.716536 47 H 8.305816 8.711452 10.422775 8.680766 6.876344 48 H 7.048975 7.594047 8.615172 6.951283 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309121 6.827440 4.543668 4.997743 22 C 6.662611 7.301206 1.373788 8.015461 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925045 7.809669 1.470285 9.275876 9.177870 25 C 4.912167 4.342338 7.250498 5.585152 5.076784 26 C 9.127197 9.158428 2.511253 10.494131 10.525079 27 C 8.140893 7.606722 2.482740 9.439724 8.975035 28 C 10.326636 10.156588 3.780624 11.685508 11.535639 29 C 9.462335 8.776041 3.762771 10.744362 10.134175 30 C 10.482932 9.991064 4.273865 11.805218 11.364135 31 C 11.829571 11.210136 5.702428 13.137333 12.573366 32 H 2.737796 3.858621 4.307650 3.969668 4.826101 33 H 4.140003 4.492568 3.631634 5.471888 5.749163 34 H 2.893255 4.122134 4.798104 4.169419 5.116661 35 H 4.551254 3.846319 4.098243 5.569477 4.994504 36 H 3.348460 3.009595 5.347765 4.130458 3.848969 37 H 4.528417 4.636722 4.297050 5.490403 5.579894 38 H 4.023031 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714919 4.803144 7.102318 4.405334 5.371427 43 H 7.581390 8.341029 2.220567 8.923283 9.593643 44 H 5.798488 4.892563 7.953090 6.368141 5.533624 45 H 9.240650 9.541350 2.745902 10.611869 10.883770 46 H 7.390974 6.660385 2.670816 8.642603 8.014193 47 H 11.251050 11.180450 4.655795 12.619620 12.559116 48 H 9.810302 8.867537 4.630082 11.036477 10.190904 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822892 2.538640 9.811931 0.000000 25 C 2.090977 7.663049 5.632903 7.946328 0.000000 26 C 8.830635 3.025703 11.106256 1.403773 9.025281 27 C 8.031043 3.778099 9.783533 1.403212 7.805804 28 C 9.876355 4.409680 12.213743 2.425948 9.857841 29 C 9.165512 4.960027 11.018933 2.426825 8.749783 30 C 10.033459 5.219238 12.179911 2.803774 9.736749 31 C 11.262158 6.624175 13.451615 4.232355 10.816353 32 H 4.950277 4.211313 4.844220 5.688429 6.038187 33 H 3.198282 3.824963 6.132056 4.663215 3.871271 34 H 2.646829 4.614796 5.108141 6.064790 4.137726 35 H 6.410501 4.871158 5.727897 4.901408 6.527614 36 H 6.153630 5.781467 4.316410 6.398552 6.582247 37 H 7.009702 4.633985 5.933049 5.355812 7.593166 38 H 3.677172 5.671244 5.124638 5.634717 3.139007 39 H 4.687879 7.285998 3.372942 7.434721 4.277027 40 H 5.057939 8.515099 2.162728 9.989805 6.336207 41 H 5.779434 9.439993 2.145514 9.850580 5.539740 42 H 1.081145 6.945168 5.175642 8.212537 3.150593 43 H 7.615051 1.080595 9.826141 2.948870 8.471608 44 H 3.136721 8.480738 6.223407 8.507906 1.081489 45 H 8.950194 2.727995 11.343157 2.165823 9.370940 46 H 7.463977 4.044412 8.887651 2.147325 7.138110 47 H 10.707000 5.068364 13.198932 3.408810 10.747328 48 H 9.519384 5.902180 11.178827 3.409979 8.883641 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709260 5.018200 6.821866 6.252900 7.061908 34 H 7.066417 6.556421 8.293544 7.862259 8.651120 35 H 6.254619 4.670162 7.192384 5.859909 7.028225 36 H 7.706289 6.351258 8.763597 7.593678 8.719464 37 H 6.540805 5.517334 7.632637 6.772137 7.738345 38 H 6.935354 5.327391 7.797733 6.402650 7.570076 39 H 8.812978 7.053307 9.703393 8.130287 9.404396 40 H 11.149510 10.261389 12.389631 11.593473 12.598806 41 H 11.224036 9.516262 12.161635 10.597835 11.881631 42 H 9.152949 8.578492 10.278487 9.768683 10.564534 43 H 2.917317 4.325189 4.254352 5.325433 5.300758 44 H 9.584322 8.219518 10.304747 9.042957 10.060101 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381598 3.252021 0.000000 34 H 10.014213 2.606450 1.778893 0.000000 35 H 8.269196 3.059450 4.266026 4.749276 0.000000 36 H 9.998195 2.496876 4.716630 4.527127 1.776036 37 H 9.046043 2.473906 4.854752 4.877653 1.774137 38 H 8.739833 4.034339 2.600869 3.460905 3.492479 39 H 10.554819 4.319094 4.530185 4.581187 3.546102 40 H 13.957607 4.494126 6.149623 4.650798 6.438546 41 H 13.028015 5.806054 6.602123 6.116137 5.556539 42 H 11.839070 4.914940 3.580437 2.546762 6.846247 43 H 6.635087 5.143173 4.667342 5.397664 5.926729 44 H 11.043117 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844873 5.869364 7.053074 6.735438 46 H 4.596605 5.573740 4.579822 6.083501 3.784483 47 H 2.676157 8.956405 7.686179 9.113832 8.220987 48 H 2.676175 8.048883 6.773165 8.408113 6.060900 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822003 0.000000 39 H 3.171040 4.711903 2.412315 0.000000 40 H 4.931744 6.133115 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420220 7.187044 4.508470 5.357822 4.701339 43 H 6.815377 5.592307 6.667708 8.347312 9.354726 44 H 7.266264 8.338894 3.663047 4.661388 7.154443 45 H 8.031088 6.780898 7.434449 9.307929 11.178506 46 H 5.501898 4.871647 4.463081 6.051660 9.516048 47 H 9.757545 8.561724 8.811087 10.753993 13.285797 48 H 7.827147 7.163678 6.518257 8.116580 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610416 0.000000 44 H 5.807396 4.167790 9.291566 0.000000 45 H 11.655241 9.150318 2.249899 10.011751 0.000000 46 H 8.507517 8.072053 4.798736 7.528565 4.298429 47 H 13.207487 11.062049 4.700786 11.199819 2.451540 48 H 10.549774 10.209283 6.348170 9.061895 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368014840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2232. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2232. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2493 1003. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003162 -0.000002107 2 9 0.000000314 -0.000002331 -0.000000772 3 9 -0.000000155 0.000001406 -0.000000202 4 8 -0.000000200 0.000001492 0.000000606 5 7 0.000000060 -0.000001091 0.000002909 6 7 0.000000107 -0.000000241 -0.000001371 7 7 -0.000000186 0.000000374 0.000003785 8 7 -0.000000062 -0.000001052 0.000005201 9 7 -0.000000267 0.000002459 -0.000000049 10 6 -0.000000018 0.000000106 0.000000072 11 6 0.000000129 -0.000000403 -0.000001656 12 6 0.000000107 -0.000001327 0.000001308 13 6 -0.000000049 0.000000407 0.000000029 14 6 -0.000000021 0.000001087 -0.000002857 15 6 0.000000176 -0.000001048 -0.000001659 16 6 0.000000125 -0.000000788 -0.000000389 17 6 -0.000000273 0.000001987 0.000000323 18 6 0.000000197 -0.000001202 -0.000001490 19 6 0.000000090 -0.000000494 -0.000000467 20 6 -0.000000285 0.000002344 0.000000280 21 6 0.000000082 -0.000001863 0.000003833 22 6 0.000000425 -0.000002794 -0.000001858 23 6 -0.000000146 0.000001091 -0.000000165 24 6 0.000000091 -0.000000439 -0.000001173 25 6 -0.000000276 0.000000224 0.000005202 26 6 0.000000242 -0.000001344 -0.000001281 27 6 -0.000000130 0.000001229 -0.000000727 28 6 0.000000130 -0.000000606 -0.000001036 29 6 -0.000000185 0.000001996 -0.000000445 30 6 -0.000000084 0.000001065 -0.000000592 31 6 -0.000000299 0.000001799 -0.000000237 32 1 0.000000238 -0.000001348 -0.000002134 33 1 0.000000127 -0.000001503 0.000001435 34 1 0.000000267 -0.000002517 0.000000899 35 1 -0.000000152 0.000002077 -0.000002452 36 1 -0.000000076 0.000001577 -0.000002912 37 1 0.000000072 0.000000722 -0.000004106 38 1 -0.000000261 0.000001533 0.000001810 39 1 -0.000000384 0.000002947 0.000000660 40 1 0.000000202 -0.000001468 -0.000000812 41 1 -0.000000456 0.000003564 0.000000550 42 1 0.000000210 -0.000003069 0.000003500 43 1 0.000000545 -0.000003805 -0.000002035 44 1 -0.000000376 0.000001170 0.000006105 45 1 0.000000367 -0.000002649 -0.000001639 46 1 -0.000000218 0.000001940 -0.000000656 47 1 0.000000198 -0.000001329 -0.000001112 48 1 -0.000000398 0.000003276 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006105 RMS 0.000001648 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 0.000000014 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= 6.82D-12 DEPred=-1.19D-11 R=-5.73D-01 Trust test=-5.73D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.08259550D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78863 0.21137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 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2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 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0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92395 0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24705 -0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 0.00000 0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99406 -0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82307 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22471 -0.00000 0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 -0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00000 -0.00000 -2.93994 D38 -0.89216 0.00000 0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 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-0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.550112D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715047 2.562906 2 9 0 -3.569145 -1.141887 1.732316 3 9 0 -7.010470 -1.112027 -1.437620 4 8 0 -0.873477 0.289524 -1.258823 5 7 0 -2.130157 2.040755 0.730035 6 7 0 1.550131 -1.017928 0.230149 7 7 0 -1.822765 2.742863 -0.383040 8 7 0 -3.484061 3.761745 0.750023 9 7 0 8.660235 0.931263 -1.670426 10 6 0 -1.561191 -0.210097 -0.138944 11 6 0 -0.886812 -1.562555 0.256365 12 6 0 -1.437740 0.801625 1.025180 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805409 -2.514198 -0.940379 15 6 0 0.478306 -1.383659 0.866438 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519361 -0.243086 -1.770074 18 6 0 2.652040 -0.968857 1.055483 19 6 0 -5.304214 -1.134353 0.171263 20 6 0 -4.851054 -0.457122 -2.113407 21 6 0 -3.121535 2.659969 1.389434 22 6 0 2.404127 -1.316503 2.361229 23 6 0 -5.722503 -0.899729 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664988 3.762547 -0.327562 26 6 0 5.114084 -0.524611 1.273149 27 6 0 4.033022 -0.209934 -0.863090 28 6 0 6.325902 -0.140924 0.723250 29 6 0 5.239896 0.175391 -1.424869 30 6 0 6.396332 0.212358 -0.632988 31 6 0 7.644076 0.608569 -1.204824 32 1 0 -1.527242 -2.012060 1.021193 33 1 0 -0.379686 1.026513 1.181827 34 1 0 -1.858868 0.401622 1.947330 35 1 0 -0.152153 -2.101178 -1.710367 36 1 0 -1.796916 -2.678402 -1.369969 37 1 0 -0.404158 -3.480210 -0.623018 38 1 0 -1.071868 1.244835 -1.315719 39 1 0 -2.815575 0.094673 -2.522318 40 1 0 -5.989143 -1.481712 0.935500 41 1 0 -5.210967 -0.286994 -3.121827 42 1 0 -3.534971 2.283552 2.314774 43 1 0 3.087242 -1.361437 3.197303 44 1 0 -2.679223 4.528690 -1.090740 45 1 0 5.081682 -0.795733 2.323097 46 1 0 3.134182 -0.240072 -1.468338 47 1 0 7.219920 -0.113474 1.336940 48 1 0 5.293138 0.448521 -2.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076307 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811439 7 N 5.931099 4.755614 6.548633 2.772548 1.351436 8 N 7.156885 5.001774 6.401172 4.786119 2.189809 9 N 9.352730 12.862128 15.805069 9.564146 11.109713 10 C 3.861734 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672957 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659778 19 C 6.536646 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843441 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618300 25 C 7.073232 5.395746 6.623966 4.017294 2.090244 26 C 4.702503 8.717243 12.437770 6.551685 7.704226 27 C 4.977127 8.086879 11.095159 4.947705 6.751919 28 C 6.077595 9.996604 13.545155 7.479636 8.732966 29 C 6.294649 9.449987 12.317836 6.116692 7.901954 30 C 6.767109 10.331475 13.496064 7.297105 8.826204 31 C 8.191692 11.722935 14.757044 8.523696 10.066303 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934646 2.537647 5.198429 36 H 4.784300 3.889196 5.444194 3.110254 5.176052 37 H 3.821159 4.586120 7.065071 3.851675 5.940613 38 H 5.208548 4.606881 6.390356 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755732 5.454049 42 H 5.867148 3.474775 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006411 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677883 12.667406 7.033623 7.911645 46 H 4.909590 7.482783 10.182102 4.047925 6.143962 47 H 6.775666 10.845178 14.532698 8.509023 9.614207 48 H 7.118505 9.937698 12.445360 6.287106 8.240313 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.715995 12.702524 0.000000 10 C 3.235605 2.974555 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587509 2.428937 3.609079 10.452378 1.547258 13 C 4.676024 3.424880 4.416611 11.840962 1.535096 14 C 3.026141 5.383524 7.029942 10.099633 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939251 2.577695 17 C 5.504636 3.703808 4.731893 12.236485 2.548745 18 C 1.377602 5.989165 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255445 14.236025 3.867907 20 C 6.839731 4.733351 5.278896 13.589657 3.844831 21 C 6.057666 2.198939 1.324455 12.294765 3.606645 22 C 2.315159 6.471173 7.940739 7.774675 4.816508 23 C 7.399732 5.388400 5.502330 14.508873 4.333005 24 C 2.454786 6.709722 8.604530 5.395753 5.557208 25 C 6.397750 1.323696 1.353540 11.750750 4.127450 26 C 3.746061 7.844694 9.621570 4.833155 6.830243 27 C 2.830684 6.575690 8.653490 4.833759 5.640886 28 C 4.880602 8.714407 10.557789 3.511179 7.934381 29 C 4.216333 7.586733 9.679851 3.511461 6.932315 30 C 5.073881 8.603458 10.589288 2.591980 7.984029 31 C 6.468447 9.739180 11.730276 1.163398 9.302862 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968101 2.734437 4.159938 9.479694 2.160925 34 H 4.072481 3.303534 3.919849 11.136435 2.194391 35 H 2.799429 5.293154 7.178369 9.319628 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768306 37 H 3.257295 6.387228 7.988551 10.135155 3.502384 38 H 3.792714 1.917766 4.052258 9.743612 1.934183 39 H 5.279520 3.546138 4.960091 11.537756 2.710504 40 H 7.586386 6.078181 5.814093 15.073737 4.730559 41 H 7.581718 5.306685 5.862228 14.000034 4.714273 42 H 6.411216 3.228129 2.153158 12.900913 4.016818 43 H 3.359273 7.332961 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910534 4.961050 45 H 4.111162 8.216826 9.829400 5.633541 7.108613 46 H 2.449312 5.886179 8.045918 5.652444 4.880032 47 H 5.847182 9.637798 11.398991 3.494314 8.904801 48 H 4.844581 7.763366 9.920050 3.495027 7.270865 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942787 5.582763 7.054377 5.333769 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174296 6.689304 8.338096 6.625599 4.732210 27 C 5.223746 5.875207 7.086108 5.359666 4.123700 28 C 7.366292 7.826475 9.445891 7.697772 5.979906 29 C 6.586619 7.140430 8.356276 6.634330 5.509398 30 C 7.548870 8.029287 9.459573 7.706729 6.310196 31 C 8.923278 9.353586 10.760038 9.011959 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836593 8.595470 6.947031 4.864009 46 H 4.570771 5.310860 6.255379 4.579385 3.716536 47 H 8.305816 8.711469 10.422780 8.680759 6.876344 48 H 7.048974 7.594060 8.615173 6.951278 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309117 6.827450 4.543668 4.997738 22 C 6.662613 7.301205 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809669 1.470285 9.275878 9.177869 25 C 4.912170 4.342337 7.250502 5.585157 5.076784 26 C 9.127202 9.158429 2.511254 10.494135 10.525079 27 C 8.140895 7.606720 2.482740 9.439725 8.975032 28 C 10.326641 10.156589 3.780624 11.685512 11.535639 29 C 9.462338 8.776040 3.762771 10.744363 10.134172 30 C 10.482936 9.991063 4.273865 11.805220 11.364134 31 C 11.829575 11.210135 5.702427 13.137336 12.573364 32 H 2.737796 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169418 5.116660 35 H 4.551249 3.846317 4.098240 5.569471 4.994500 36 H 3.348453 3.009596 5.347763 4.130451 3.848967 37 H 4.528413 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803137 7.102330 4.405331 5.371420 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798493 4.892563 7.953092 6.368147 5.533626 45 H 9.240656 9.541352 2.745902 10.611875 10.883771 46 H 7.390974 6.660381 2.670816 8.642601 8.014189 47 H 11.251056 11.180451 4.655795 12.619625 12.559117 48 H 9.810304 8.867535 4.630082 11.036476 10.190900 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822907 2.538640 9.811931 0.000000 25 C 2.090977 7.663045 5.632906 7.946338 0.000000 26 C 8.830656 3.025703 11.106259 1.403773 9.025295 27 C 8.031057 3.778098 9.783532 1.403212 7.805814 28 C 9.876379 4.409680 12.213745 2.425948 9.857859 29 C 9.165531 4.960027 11.018931 2.426825 8.749798 30 C 10.033482 5.219238 12.179911 2.803774 9.736767 31 C 11.262183 6.624175 13.451615 4.232355 10.816374 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663229 3.871271 34 H 2.646830 4.614801 5.108140 6.064803 4.137726 35 H 6.410500 4.871158 5.727891 4.901403 6.527615 36 H 6.153627 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355804 7.593166 38 H 3.677171 5.671238 5.124640 5.634719 3.139006 39 H 4.687873 7.285996 3.372942 7.434719 4.277023 40 H 5.057940 8.515103 2.162728 9.989808 6.336212 41 H 5.779429 9.439993 2.145514 9.850578 5.539739 42 H 1.081145 6.945174 5.175636 8.212555 3.150593 43 H 7.615052 1.080595 9.826143 2.948870 8.471602 44 H 3.136721 8.480732 6.223411 8.507913 1.081489 45 H 8.950216 2.727994 11.343160 2.165823 9.370955 46 H 7.463986 4.044411 8.887647 2.147325 7.138116 47 H 10.707027 5.068364 13.198935 3.408810 10.747349 48 H 9.519402 5.902180 11.178824 3.409979 8.883655 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709276 5.018215 6.821885 6.252918 7.061928 34 H 7.066433 6.556434 8.293563 7.862274 8.651137 35 H 6.254613 4.670157 7.192377 5.859904 7.028218 36 H 7.706284 6.351254 8.763591 7.593673 8.719458 37 H 6.540796 5.517327 7.632626 6.772129 7.738334 38 H 6.935357 5.327394 7.797739 6.402655 7.570082 39 H 8.812977 7.053304 9.703392 8.130284 9.404395 40 H 11.149515 10.261390 12.389636 11.593474 12.598809 41 H 11.224035 9.516258 12.161633 10.597831 11.881627 42 H 9.152973 8.578509 10.278514 9.768704 10.564560 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584334 8.219526 10.304763 9.042970 10.060117 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381619 3.252018 0.000000 34 H 10.014231 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046031 2.473906 4.854753 4.877652 1.774137 38 H 8.739840 4.034339 2.600869 3.460905 3.492481 39 H 10.554817 4.319097 4.530184 4.581185 3.546102 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028011 5.806058 6.602123 6.116136 5.556535 42 H 11.839097 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397668 5.926730 44 H 11.043137 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844873 5.869380 7.053090 6.735432 46 H 4.596605 5.573740 4.579834 6.083510 3.784480 47 H 2.676157 8.956404 7.686199 9.113852 8.220980 48 H 2.676175 8.048883 6.773182 8.408127 6.060894 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701337 43 H 6.815378 5.592310 6.667700 8.347309 9.354731 44 H 7.266266 8.338895 3.663046 4.661386 7.154450 45 H 8.031082 6.780888 7.434452 9.307928 11.178513 46 H 5.501895 4.871643 4.463082 6.051655 9.516047 47 H 9.757538 8.561712 8.811093 10.753993 13.285804 48 H 7.827143 7.163670 6.518262 8.116577 11.943053 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485520 7.610422 0.000000 44 H 5.807397 4.167790 9.291557 0.000000 45 H 11.655241 9.150343 2.249899 10.011764 0.000000 46 H 8.507511 8.072064 4.798736 7.528569 4.298429 47 H 13.207486 11.062079 4.700786 11.199838 2.451540 48 H 10.549768 10.209302 6.348170 9.061908 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365261902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000003117 -0.000002126 2 9 0.000000295 -0.000002315 -0.000000792 3 9 -0.000000227 0.000001403 -0.000000222 4 8 -0.000000199 0.000001476 0.000000598 5 7 -0.000000126 -0.000001096 0.000003253 6 7 -0.000000070 -0.000000239 -0.000001297 7 7 -0.000000122 0.000000246 0.000003687 8 7 0.000000059 -0.000001252 0.000005210 9 7 -0.000000293 0.000002455 -0.000000032 10 6 -0.000000059 -0.000000009 0.000000138 11 6 0.000000117 -0.000000344 -0.000001643 12 6 0.000000123 -0.000001380 0.000001295 13 6 -0.000000113 0.000000405 0.000000018 14 6 -0.000000019 0.000001119 -0.000002845 15 6 0.000000288 -0.000001092 -0.000001750 16 6 0.000000174 -0.000000754 -0.000000463 17 6 -0.000000161 0.000001972 0.000000451 18 6 0.000000193 -0.000001164 -0.000001540 19 6 0.000000102 -0.000000487 -0.000000471 20 6 -0.000000301 0.000002357 0.000000218 21 6 0.000000174 -0.000001861 0.000003739 22 6 0.000000424 -0.000002872 -0.000001824 23 6 -0.000000111 0.000001077 -0.000000046 24 6 0.000000070 -0.000000443 -0.000001194 25 6 -0.000000463 0.000000553 0.000005213 26 6 0.000000285 -0.000001336 -0.000001278 27 6 -0.000000081 0.000001255 -0.000000835 28 6 0.000000140 -0.000000552 -0.000001177 29 6 -0.000000104 0.000001977 -0.000000356 30 6 -0.000000057 0.000001088 -0.000000598 31 6 -0.000000381 0.000001771 -0.000000209 32 1 0.000000271 -0.000001357 -0.000002149 33 1 0.000000123 -0.000001485 0.000001436 34 1 0.000000289 -0.000002482 0.000000850 35 1 -0.000000166 0.000002060 -0.000002443 36 1 -0.000000076 0.000001568 -0.000002918 37 1 0.000000076 0.000000719 -0.000004117 38 1 -0.000000258 0.000001549 0.000001792 39 1 -0.000000388 0.000002939 0.000000626 40 1 0.000000210 -0.000001459 -0.000000815 41 1 -0.000000463 0.000003568 0.000000520 42 1 0.000000276 -0.000003022 0.000003404 43 1 0.000000577 -0.000003823 -0.000001975 44 1 -0.000000366 0.000001164 0.000006082 45 1 0.000000382 -0.000002644 -0.000001579 46 1 -0.000000220 0.000001922 -0.000000636 47 1 0.000000168 -0.000001324 -0.000001092 48 1 -0.000000416 0.000003266 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001649 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 0.000000040 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 Trust test= 0.00D+00 RLast= 2.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.65460316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000023 0.000004 NO Predicted change in Energy=-5.247512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751408 -1.715079 2.562893 2 9 0 -3.569141 -1.141880 1.732320 3 9 0 -7.010480 -1.112007 -1.437601 4 8 0 -0.873479 0.289513 -1.258834 5 7 0 -2.130142 2.040751 0.730031 6 7 0 1.550127 -1.017934 0.230143 7 7 0 -1.822758 2.742856 -0.383048 8 7 0 -3.484034 3.761749 0.750032 9 7 0 8.660228 0.931296 -1.670406 10 6 0 -1.561190 -0.210104 -0.138952 11 6 0 -0.886815 -1.562565 0.256354 12 6 0 -1.437729 0.801618 1.025172 13 6 0 -3.038175 -0.457748 -0.476159 14 6 0 -0.805416 -2.514205 -0.940392 15 6 0 0.478304 -1.383674 0.866428 16 6 0 -3.968969 -0.907068 0.462174 17 6 0 -3.519367 -0.243087 -1.770073 18 6 0 2.652036 -0.968869 1.055477 19 6 0 -5.304217 -1.134339 0.171275 20 6 0 -4.851064 -0.457116 -2.113399 21 6 0 -3.121508 2.659972 1.389440 22 6 0 2.404124 -1.316529 2.361221 23 6 0 -5.722511 -0.899715 -1.130302 24 6 0 3.948660 -0.565587 0.491679 25 6 0 -2.664973 3.762545 -0.327562 26 6 0 5.114070 -0.524576 1.273161 27 6 0 4.033026 -0.209962 -0.863097 28 6 0 6.325888 -0.140880 0.723267 29 6 0 5.239900 0.175371 -1.424870 30 6 0 6.396326 0.212374 -0.632978 31 6 0 7.644069 0.608595 -1.204808 32 1 0 -1.527246 -2.012070 1.021182 33 1 0 -0.379673 1.026502 1.181813 34 1 0 -1.858852 0.401617 1.947324 35 1 0 -0.152157 -2.101186 -1.710378 36 1 0 -1.796923 -2.678404 -1.369983 37 1 0 -0.404168 -3.480220 -0.623033 38 1 0 -1.071869 1.244825 -1.315730 39 1 0 -2.815583 0.094666 -2.522320 40 1 0 -5.989144 -1.481692 0.935516 41 1 0 -5.210980 -0.286989 -3.121818 42 1 0 -3.534937 2.283559 2.314785 43 1 0 3.087240 -1.361473 3.197294 44 1 0 -2.679212 4.528687 -1.090741 45 1 0 5.081661 -0.795673 2.323116 46 1 0 3.134193 -0.240127 -1.468353 47 1 0 7.219899 -0.113401 1.336966 48 1 0 5.293148 0.448481 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752973 4.678900 0.000000 4 O 4.611317 4.273463 6.297539 0.000000 5 N 5.076314 3.633791 6.201307 2.932852 0.000000 6 N 2.562360 5.336554 8.722053 3.130549 4.811426 7 N 5.931111 4.755607 6.548626 2.772548 1.351437 8 N 7.156890 5.001770 6.401176 4.786122 2.189809 9 N 9.352730 12.862117 15.805074 9.564144 11.109683 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090360 6.369597 2.392941 3.841108 12 C 3.672964 2.969875 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916032 4.082259 6.380925 2.822566 5.029198 15 C 1.749974 4.146087 7.839913 3.023841 4.306887 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259462 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260279 9.979987 4.401003 5.659766 19 C 6.536642 2.333968 2.345274 4.868676 4.524175 20 C 7.405259 4.111178 2.355560 4.136292 4.661315 21 C 5.959659 3.843438 6.110980 4.205481 1.342037 22 C 1.712012 6.008819 10.154193 5.140705 5.872961 23 C 7.497741 3.590300 1.341031 4.994386 5.001229 24 C 3.979156 7.641245 11.141070 5.200819 6.618280 25 C 7.073242 5.395740 6.623962 4.017296 2.090245 26 C 4.702503 8.717227 12.437766 6.551678 7.704187 27 C 4.977127 8.086878 11.095168 4.947714 6.751918 28 C 6.077594 9.996588 13.545152 7.479629 8.732926 29 C 6.294650 9.449984 12.317845 6.116698 7.901946 30 C 6.767109 10.331465 13.496068 7.297103 8.826177 31 C 8.191692 11.722925 14.757048 8.523694 10.066274 32 H 2.767190 2.330726 6.076313 3.305022 4.107750 33 H 3.271542 3.895849 7.443262 2.596874 2.072908 34 H 3.416545 2.313806 6.347287 3.356036 2.059651 35 H 4.384787 4.944514 6.934657 2.537645 5.198429 36 H 4.784297 3.889209 5.444204 3.110247 5.176052 37 H 3.821152 4.586128 7.065076 3.851673 5.940613 38 H 5.208559 4.606879 6.390353 0.977352 2.436920 39 H 6.469775 4.494314 4.497759 2.325108 3.851606 40 H 6.938145 2.570367 2.609880 5.841435 5.228931 41 H 8.360948 5.195106 2.599123 4.755731 5.454052 42 H 5.867147 3.474775 6.139190 4.881632 2.131631 43 H 2.446142 6.819220 11.113434 6.186286 6.699521 44 H 8.006423 6.396638 7.120226 4.610805 3.131536 45 H 4.433271 8.677861 12.667396 7.033611 7.911594 46 H 4.909591 7.482790 10.182117 4.047944 6.143982 47 H 6.775666 10.845158 14.532691 8.509012 9.614156 48 H 7.118505 9.937700 12.445375 6.287117 8.240317 6 7 8 9 10 6 N 0.000000 7 N 5.088801 0.000000 8 N 6.961210 2.254297 0.000000 9 N 7.613482 10.715971 12.702484 0.000000 10 C 3.235601 2.974554 4.501471 10.398343 0.000000 11 C 2.497198 4.452131 5.944543 10.053744 1.562114 12 C 3.587495 2.428937 3.609079 10.452353 1.547258 13 C 4.676023 3.424876 4.416616 11.840959 1.535097 14 C 3.026146 5.383522 7.029946 10.099644 2.553896 15 C 1.299012 4.887159 6.495310 8.873472 2.558826 16 C 5.525084 4.317704 4.702752 12.939246 2.577695 17 C 5.504636 3.703806 4.731901 12.236488 2.548745 18 C 1.377602 5.989160 7.753929 6.865816 4.444509 19 C 6.855585 5.240274 5.255445 14.236023 3.867906 20 C 6.839733 4.733347 5.278904 13.589663 3.844831 21 C 6.057652 2.198939 1.324455 12.294726 3.606648 22 C 2.315159 6.471178 7.940733 7.774675 4.816508 23 C 7.399733 5.388393 5.502334 14.508876 4.333005 24 C 2.454786 6.709710 8.604506 5.395752 5.557203 25 C 6.397741 1.323696 1.353540 11.750718 4.127451 26 C 3.746062 7.844662 9.621520 4.833154 6.830231 27 C 2.830684 6.575696 8.653489 4.833758 5.640890 28 C 4.880603 8.714373 10.557737 3.511179 7.934369 29 C 4.216333 7.586732 9.679842 3.511460 6.932316 30 C 5.073882 8.603438 10.589254 2.591979 7.984022 31 C 6.468447 9.739157 11.730238 1.163398 9.302855 32 H 3.329306 4.966740 6.102420 10.940415 2.143396 33 H 2.968084 2.734438 4.159937 9.479663 2.160925 34 H 4.072466 3.303534 3.919849 11.136407 2.194391 35 H 2.799434 5.293152 7.178373 9.319639 2.833893 36 H 4.064518 5.510424 6.986872 11.066715 2.768305 37 H 3.257304 6.387226 7.988554 10.135174 3.502384 38 H 3.792712 1.917766 4.052261 9.743603 1.934182 39 H 5.279522 3.546139 4.960103 11.537761 2.710504 40 H 7.586385 6.078173 5.814091 15.073733 4.730559 41 H 7.581721 5.306682 5.862239 14.000044 4.714273 42 H 6.411199 3.228129 2.153158 12.900869 4.016822 43 H 3.359274 7.332969 8.684362 7.746579 5.836444 44 H 7.099088 2.103221 2.150437 11.910505 4.961050 45 H 4.111164 8.216782 9.829335 5.633540 7.108596 46 H 2.449313 5.886207 8.045942 5.652444 4.880044 47 H 5.847183 9.637753 11.398924 3.494313 8.904785 48 H 4.844582 7.763378 9.920055 3.495027 7.270870 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910649 3.876274 2.488098 0.000000 16 C 3.157802 3.105439 1.395970 3.815514 4.490969 17 C 3.574599 3.638409 1.397082 3.634815 4.922748 18 C 3.676212 4.456649 5.914868 4.280833 2.221017 19 C 4.438925 4.407584 2.451916 4.835188 5.829489 20 C 4.749002 4.804778 2.442769 4.687732 6.175762 21 C 4.909945 2.534026 3.634224 6.128989 5.439050 22 C 3.914240 4.586001 6.197325 4.757753 2.438790 23 C 5.074066 5.089200 2.798017 5.178848 6.532323 24 C 4.942788 5.582745 7.054374 5.333776 3.585119 25 C 5.644431 3.478952 4.239368 6.575037 6.147306 26 C 6.174296 6.689272 8.338087 6.625614 4.732211 27 C 5.223747 5.875203 7.086113 5.359667 4.123700 28 C 7.366293 7.826442 9.445883 7.697787 5.979906 29 C 6.586620 7.140421 8.356280 6.634334 5.509398 30 C 7.548872 8.029264 9.459570 7.706739 6.310197 31 C 8.923279 9.353562 10.760035 9.011969 7.720580 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795878 1.092974 3.466916 4.149893 2.577700 34 H 2.768076 1.089821 2.828884 4.236821 3.133352 35 H 2.167458 4.190728 3.543061 1.090968 2.748133 36 H 2.172180 4.239851 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718962 38 H 3.222908 2.410417 2.733130 3.787108 3.751514 39 H 3.766642 3.870784 2.131076 3.653694 4.951645 40 H 5.147967 5.092830 3.427755 5.608578 6.468559 41 H 5.633609 5.711394 3.427791 5.397047 7.033973 42 H 5.103171 2.873593 3.943464 6.408198 5.626050 43 H 4.947996 5.465566 7.199422 5.796723 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982581 45 H 6.362572 6.836552 8.595456 6.947050 4.864009 46 H 4.570772 5.310872 6.255392 4.579376 3.716537 47 H 8.305817 8.711428 10.422767 8.680777 6.876344 48 H 7.048976 7.594060 8.615182 6.951276 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826178 0.000000 19 C 1.385338 2.783675 8.006944 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781771 4.309126 6.827433 4.543670 4.997748 22 C 6.662608 7.301206 1.373788 8.015458 8.567296 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925044 7.809670 1.470285 9.275875 9.177872 25 C 4.912166 4.342340 7.250494 5.585151 5.076785 26 C 9.127190 9.158425 2.511254 10.494126 10.525077 27 C 8.140898 7.606730 2.482740 9.439729 8.975042 28 C 10.326630 10.156586 3.780624 11.685503 11.535637 29 C 9.462340 8.776049 3.762771 10.744367 10.134183 30 C 10.482931 9.991066 4.273865 11.805218 11.364139 31 C 11.829570 11.210138 5.702427 13.137334 12.573370 32 H 2.737796 3.858620 4.307650 3.969668 4.826100 33 H 4.140003 4.492568 3.631628 5.471888 5.749164 34 H 2.893255 4.122135 4.798097 4.169419 5.116662 35 H 4.551258 3.846322 4.098244 5.569482 4.994508 36 H 3.348464 3.009594 5.347766 4.130463 3.848970 37 H 4.528419 4.636722 4.297053 5.490406 5.579894 38 H 4.023031 2.900096 4.938678 5.077832 4.220805 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929826 3.401640 1.084155 42 H 3.714923 4.803150 7.102309 4.405339 5.371434 43 H 7.581388 8.341029 2.220567 8.923280 9.593643 44 H 5.798487 4.892564 7.953086 6.368139 5.533625 45 H 9.240639 9.541343 2.745902 10.611860 10.883763 46 H 7.390984 6.660398 2.670816 8.642612 8.014206 47 H 11.251041 11.180444 4.655795 12.619612 12.559112 48 H 9.810310 8.867549 4.630082 11.036485 10.190916 21 22 23 24 25 21 C 0.000000 22 C 6.876738 0.000000 23 C 5.077961 8.854753 0.000000 24 C 7.822882 2.538640 9.811932 0.000000 25 C 2.090977 7.663047 5.632903 7.946321 0.000000 26 C 8.830607 3.025702 11.106253 1.403773 9.025255 27 C 8.031052 3.778099 9.783540 1.403212 7.805818 28 C 9.876328 4.409680 12.213741 2.425948 9.857817 29 C 9.165518 4.960028 11.018940 2.426825 8.749795 30 C 10.033448 5.219238 12.179913 2.803774 9.736742 31 C 11.262146 6.624175 13.451617 4.232354 10.816345 32 H 4.950279 4.211312 4.844219 5.688430 6.038188 33 H 3.198280 3.824960 6.132056 4.663206 3.871271 34 H 2.646829 4.614791 5.108142 6.064782 4.137726 35 H 6.410503 4.871158 5.727902 4.901410 6.527616 36 H 6.153633 5.781468 4.316414 6.398554 6.582247 37 H 7.009703 4.633987 5.933051 5.355817 7.593167 38 H 3.677174 5.671246 5.124637 5.634716 3.139008 39 H 4.687884 7.285999 3.372942 7.434723 4.277030 40 H 5.057940 8.515096 2.162728 9.989804 6.336205 41 H 5.779439 9.439994 2.145514 9.850583 5.539742 42 H 1.081145 6.945159 5.175648 8.212526 3.150593 43 H 7.615045 1.080595 9.826139 2.948870 8.471607 44 H 3.136721 8.480737 6.223406 8.507900 1.081489 45 H 8.950152 2.727994 11.343150 2.165824 9.370901 46 H 7.464004 4.044413 8.887662 2.147325 7.138145 47 H 10.706963 5.068363 13.198927 3.408810 10.747293 48 H 9.519403 5.902180 11.178837 3.409979 8.883667 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402064 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810523 6.141231 8.078479 7.520794 8.394486 33 H 5.709238 5.018207 6.821846 6.252904 7.061900 34 H 7.066397 6.556425 8.293526 7.862261 8.651112 35 H 6.254627 4.670157 7.192392 5.859907 7.028228 36 H 7.706297 6.351255 8.763605 7.593676 8.719467 37 H 6.540821 5.517328 7.632652 6.772134 7.738351 38 H 6.935343 5.327404 7.797724 6.402661 7.570076 39 H 8.812976 7.053315 9.703391 8.130296 9.404400 40 H 11.149504 10.261393 12.389626 11.593477 12.598805 41 H 11.224035 9.516270 12.161635 10.597845 11.881635 42 H 9.152920 8.578499 10.278459 9.768687 10.564521 43 H 2.917315 4.325189 4.254351 5.325433 5.300758 44 H 9.584297 8.219535 10.304722 9.042971 10.060094 45 H 1.084873 3.405091 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146543 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381589 3.252022 0.000000 34 H 10.014204 2.606451 1.778893 0.000000 35 H 8.269200 3.059449 4.266024 4.749275 0.000000 36 H 9.998199 2.496877 4.716629 4.527128 1.776036 37 H 9.046049 2.473906 4.854751 4.877653 1.774137 38 H 8.739832 4.034339 2.600869 3.460906 3.492479 39 H 10.554823 4.319092 4.530185 4.581187 3.546104 40 H 13.957607 4.494126 6.149623 4.650798 6.438551 41 H 13.028020 5.806053 6.602123 6.116138 5.556542 42 H 11.839056 4.914943 3.580435 2.546762 6.846249 43 H 6.635086 5.143172 4.667341 5.397660 5.926729 44 H 11.043110 6.969128 4.766307 5.189946 7.122161 45 H 4.580846 6.844875 5.869332 7.053045 6.735450 46 H 4.596604 5.573740 4.579845 6.083517 3.784470 47 H 2.676157 8.956406 7.686152 9.113808 8.220998 48 H 2.676175 8.048883 6.773177 8.408122 6.060893 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990035 4.822002 0.000000 39 H 3.171036 4.711902 2.412315 0.000000 40 H 4.931750 6.133118 6.056533 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420225 7.187046 4.508472 5.357827 4.701343 43 H 6.815377 5.592309 6.667710 8.347313 9.354722 44 H 7.266263 8.338895 3.663048 4.661391 7.154441 45 H 8.031100 6.780923 7.434431 9.307922 11.178496 46 H 5.501888 4.871628 4.463108 6.051675 9.516057 47 H 9.757555 8.561744 8.811072 10.753989 13.285789 48 H 7.827141 7.163667 6.518275 8.116593 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242875 0.000000 43 H 10.485521 7.610408 0.000000 44 H 5.807397 4.167790 9.291566 0.000000 45 H 11.655236 9.150274 2.249897 10.011712 0.000000 46 H 8.507530 8.072077 4.798737 7.528603 4.298429 47 H 13.207484 11.062009 4.700785 11.199783 2.451539 48 H 10.549787 10.209298 6.348171 9.061925 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368503932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2520 971. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003096 -0.000002043 2 9 0.000000355 -0.000002361 -0.000000667 3 9 -0.000000061 0.000001419 -0.000000175 4 8 -0.000000220 0.000001530 0.000000624 5 7 0.000000215 -0.000000858 0.000002501 6 7 0.000000256 -0.000000205 -0.000001463 7 7 -0.000000366 0.000000512 0.000003793 8 7 -0.000000301 -0.000000987 0.000005258 9 7 -0.000000284 0.000002448 -0.000000039 10 6 0.000000050 0.000000158 0.000000033 11 6 0.000000135 -0.000000445 -0.000001760 12 6 0.000000098 -0.000001366 0.000001353 13 6 0.000000095 0.000000443 0.000000037 14 6 -0.000000036 0.000001087 -0.000002840 15 6 0.000000074 -0.000001078 -0.000001594 16 6 0.000000054 -0.000000807 -0.000000353 17 6 -0.000000403 0.000002001 0.000000165 18 6 0.000000275 -0.000001165 -0.000001341 19 6 -0.000000047 -0.000000500 -0.000000587 20 6 -0.000000274 0.000002325 0.000000368 21 6 -0.000000049 -0.000001937 0.000004114 22 6 0.000000407 -0.000002822 -0.000001952 23 6 -0.000000135 0.000001089 -0.000000192 24 6 0.000000108 -0.000000434 -0.000001145 25 6 0.000000209 -0.000000137 0.000005101 26 6 0.000000114 -0.000001360 -0.000001320 27 6 -0.000000190 0.000001175 -0.000000573 28 6 0.000000073 -0.000000658 -0.000000882 29 6 -0.000000330 0.000002000 -0.000000556 30 6 -0.000000104 0.000001044 -0.000000538 31 6 -0.000000052 0.000001876 -0.000000366 32 1 0.000000193 -0.000001363 -0.000002089 33 1 0.000000132 -0.000001523 0.000001422 34 1 0.000000244 -0.000002554 0.000000954 35 1 -0.000000146 0.000002089 -0.000002453 36 1 -0.000000092 0.000001573 -0.000002917 37 1 0.000000079 0.000000717 -0.000004098 38 1 -0.000000273 0.000001523 0.000001832 39 1 -0.000000387 0.000002951 0.000000679 40 1 0.000000226 -0.000001468 -0.000000804 41 1 -0.000000432 0.000003560 0.000000587 42 1 0.000000172 -0.000003082 0.000003554 43 1 0.000000499 -0.000003807 -0.000002099 44 1 -0.000000413 0.000001231 0.000006093 45 1 0.000000362 -0.000002652 -0.000001687 46 1 -0.000000214 0.000001954 -0.000000675 47 1 0.000000239 -0.000001329 -0.000001120 48 1 -0.000000374 0.000003288 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000060 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= 9.55D-12 DEPred=-5.25D-12 R=-1.82D+00 Trust test=-1.82D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.71752887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24299 0.75701 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 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 0.000017 0.000004 NO Predicted change in Energy=-8.713377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715073 2.562899 2 9 0 -3.569141 -1.141875 1.732322 3 9 0 -7.010478 -1.112012 -1.437602 4 8 0 -0.873478 0.289511 -1.258834 5 7 0 -2.130142 2.040753 0.730026 6 7 0 1.550127 -1.017932 0.230147 7 7 0 -1.822757 2.742855 -0.383055 8 7 0 -3.484038 3.761749 0.750018 9 7 0 8.660225 0.931300 -1.670409 10 6 0 -1.561189 -0.210103 -0.138950 11 6 0 -0.886814 -1.562563 0.256360 12 6 0 -1.437729 0.801621 1.025171 13 6 0 -3.038174 -0.457749 -0.476158 14 6 0 -0.805415 -2.514208 -0.940383 15 6 0 0.478304 -1.383671 0.866433 16 6 0 -3.968968 -0.907067 0.462175 17 6 0 -3.519365 -0.243092 -1.770073 18 6 0 2.652037 -0.968868 1.055481 19 6 0 -5.304216 -1.134340 0.171275 20 6 0 -4.851061 -0.457122 -2.113400 21 6 0 -3.121512 2.659975 1.389430 22 6 0 2.404125 -1.316527 2.361224 23 6 0 -5.722509 -0.899719 -1.130303 24 6 0 3.948660 -0.565587 0.491681 25 6 0 -2.664974 3.762543 -0.327574 26 6 0 5.114078 -0.524608 1.273153 27 6 0 4.033018 -0.209930 -0.863087 28 6 0 6.325895 -0.140911 0.723258 29 6 0 5.239891 0.175404 -1.424862 30 6 0 6.396325 0.212376 -0.632978 31 6 0 7.644067 0.608597 -1.204810 32 1 0 -1.527246 -2.012066 1.021189 33 1 0 -0.379673 1.026506 1.181812 34 1 0 -1.858853 0.401623 1.947324 35 1 0 -0.152158 -2.101190 -1.710371 36 1 0 -1.796922 -2.678409 -1.369973 37 1 0 -0.404167 -3.480221 -0.623022 38 1 0 -1.071868 1.244823 -1.315732 39 1 0 -2.815580 0.094660 -2.522321 40 1 0 -5.989143 -1.481691 0.935516 41 1 0 -5.210977 -0.286998 -3.121819 42 1 0 -3.534943 2.283563 2.314775 43 1 0 3.087241 -1.361469 3.197298 44 1 0 -2.679212 4.528684 -1.090755 45 1 0 5.081676 -0.795733 2.323101 46 1 0 3.134179 -0.240072 -1.468336 47 1 0 7.219912 -0.113458 1.336950 48 1 0 5.293133 0.448539 -2.473433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752975 4.678900 0.000000 4 O 4.611318 4.273463 6.297539 0.000000 5 N 5.076317 3.633791 6.201308 2.932851 0.000000 6 N 2.562360 5.336554 8.722052 3.130548 4.811426 7 N 5.931113 4.755608 6.548627 2.772547 1.351437 8 N 7.156894 5.001769 6.401172 4.786121 2.189808 9 N 9.352730 12.862116 15.805070 9.564140 11.109680 10 C 3.861739 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672966 2.969875 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916031 4.082258 6.380923 2.822566 5.029198 15 C 1.749974 4.146087 7.839912 3.023840 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484634 17 C 6.259463 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260280 9.979987 4.401002 5.659768 19 C 6.536643 2.333969 2.345274 4.868676 4.524175 20 C 7.405260 4.111178 2.355560 4.136292 4.661314 21 C 5.959663 3.843437 6.110978 4.205479 1.342037 22 C 1.712012 6.008822 10.154194 5.140706 5.872965 23 C 7.497743 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641246 11.141069 5.200818 6.618282 25 C 7.073244 5.395740 6.623961 4.017295 2.090245 26 C 4.702503 8.717233 12.437769 6.551684 7.704206 27 C 4.977127 8.086872 11.095162 4.947702 6.751898 28 C 6.077595 9.996593 13.545153 7.479633 8.732941 29 C 6.294649 9.449978 12.317838 6.116687 7.901927 30 C 6.767109 10.331465 13.496065 7.297100 8.826176 31 C 8.191692 11.722924 14.757045 8.523691 10.066272 32 H 2.767190 2.330725 6.076313 3.305022 4.107750 33 H 3.271545 3.895850 7.443262 2.596874 2.072909 34 H 3.416548 2.313806 6.347287 3.356036 2.059651 35 H 4.384786 4.944512 6.934654 2.537645 5.198428 36 H 4.784296 3.889207 5.444202 3.110249 5.176053 37 H 3.821150 4.586128 7.065075 3.851673 5.940613 38 H 5.208560 4.606879 6.390353 0.977352 2.436919 39 H 6.469776 4.494314 4.497759 2.325109 3.851605 40 H 6.938147 2.570367 2.609880 5.841435 5.228932 41 H 8.360949 5.195106 2.599123 4.755731 5.454052 42 H 5.867152 3.474773 6.139187 4.881631 2.131631 43 H 2.446142 6.819223 11.113436 6.186286 6.699525 44 H 8.006425 6.396638 7.120226 4.610804 3.131536 45 H 4.433272 8.677872 12.667403 7.033623 7.911628 46 H 4.909590 7.482778 10.182106 4.047921 6.143943 47 H 6.775666 10.845166 14.532695 8.509020 9.614182 48 H 7.118504 9.937690 12.445364 6.287100 8.240285 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961210 2.254297 0.000000 9 N 7.613482 10.715966 12.702482 0.000000 10 C 3.235601 2.974554 4.501469 10.398340 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587496 2.428937 3.609079 10.452351 1.547258 13 C 4.676022 3.424876 4.416613 11.840956 1.535096 14 C 3.026146 5.383522 7.029944 10.099644 2.553896 15 C 1.299012 4.887159 6.495311 8.873471 2.558826 16 C 5.525083 4.317704 4.702750 12.939244 2.577695 17 C 5.504635 3.703806 4.731898 12.236484 2.548745 18 C 1.377602 5.989162 7.753932 6.865816 4.444510 19 C 6.855585 5.240275 5.255442 14.236020 3.867907 20 C 6.839732 4.733347 5.278900 13.589658 3.844831 21 C 6.057652 2.198939 1.324455 12.294725 3.606647 22 C 2.315159 6.471181 7.940739 7.774675 4.816510 23 C 7.399732 5.388394 5.502330 14.508872 4.333005 24 C 2.454786 6.709710 8.604510 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750714 4.127450 26 C 3.746061 7.844681 9.621545 4.833154 6.830237 27 C 2.830684 6.575673 8.653466 4.833758 5.640880 28 C 4.880602 8.714388 10.557758 3.511179 7.934374 29 C 4.216333 7.586710 9.679820 3.511461 6.932307 30 C 5.073881 8.603435 10.589254 2.591979 7.984021 31 C 6.468447 9.739153 11.730237 1.163398 9.302853 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968084 2.734438 4.159938 9.479662 2.160925 34 H 4.072466 3.303534 3.919849 11.136407 2.194391 35 H 2.799434 5.293151 7.178370 9.319639 2.833892 36 H 4.064518 5.510425 6.986870 11.066715 2.768306 37 H 3.257304 6.387226 7.988553 10.135173 3.502384 38 H 3.792712 1.917766 4.052260 9.743599 1.934182 39 H 5.279521 3.546138 4.960099 11.537757 2.710504 40 H 7.586384 6.078174 5.814088 15.073731 4.730559 41 H 7.581720 5.306682 5.862234 14.000039 4.714273 42 H 6.411200 3.228129 2.153158 12.900869 4.016820 43 H 3.359274 7.332972 8.684368 7.746580 5.836446 44 H 7.099088 2.103221 2.150437 11.910500 4.961049 45 H 4.111163 8.216817 9.829379 5.633540 7.108608 46 H 2.449312 5.886162 8.045897 5.652444 4.880026 47 H 5.847182 9.637780 11.398959 3.494313 8.904794 48 H 4.844581 7.763340 9.920016 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070788 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456651 5.914868 4.280832 2.221017 19 C 4.438925 4.407585 2.451916 4.835186 5.829489 20 C 4.749001 4.804778 2.442769 4.687731 6.175761 21 C 4.909944 2.534026 3.634222 6.128988 5.439051 22 C 3.914240 4.586004 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178847 6.532323 24 C 4.942788 5.582747 7.054374 5.333775 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689287 8.338092 6.625606 4.732210 27 C 5.223746 5.875187 7.086105 5.359674 4.123700 28 C 7.366292 7.826454 9.445886 7.697780 5.979906 29 C 6.586620 7.140408 8.356272 6.634340 5.509398 30 C 7.548871 8.029264 9.459568 7.706738 6.310196 31 C 8.923278 9.353561 10.760033 9.011969 7.720580 32 H 1.094152 2.815114 2.634550 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828884 4.236821 3.133353 35 H 2.167457 4.190728 3.543059 1.090968 2.748133 36 H 2.172180 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733129 3.787109 3.751514 39 H 3.766642 3.870784 2.131077 3.653694 4.951645 40 H 5.147966 5.092830 3.427755 5.608576 6.468559 41 H 5.633609 5.711394 3.427791 5.397046 7.033972 42 H 5.103170 2.873593 3.943461 6.408196 5.626051 43 H 4.947997 5.465569 7.199423 5.796722 3.498568 44 H 6.490816 4.461997 5.036973 7.289447 6.982581 45 H 6.362572 6.836578 8.595466 6.947037 4.864009 46 H 4.570771 5.310842 6.255377 4.579392 3.716536 47 H 8.305816 8.711448 10.422774 8.680767 6.876344 48 H 7.048975 7.594037 8.615169 6.951287 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781769 4.309123 6.827436 4.543668 4.997745 22 C 6.662610 7.301206 1.373788 8.015460 8.567296 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925044 7.809669 1.470285 9.275875 9.177870 25 C 4.912165 4.342338 7.250496 5.585151 5.076784 26 C 9.127195 9.158429 2.511254 10.494130 10.525079 27 C 8.140891 7.606721 2.482740 9.439723 8.975034 28 C 10.326634 10.156588 3.780624 11.685506 11.535639 29 C 9.462333 8.776040 3.762771 10.744360 10.134174 30 C 10.482930 9.991063 4.273865 11.805216 11.364135 31 C 11.829568 11.210134 5.702427 13.137331 12.573366 32 H 2.737796 3.858620 4.307650 3.969667 4.826100 33 H 4.140003 4.492568 3.631631 5.471888 5.749163 34 H 2.893255 4.122135 4.798099 4.169419 5.116662 35 H 4.551256 3.846320 4.098244 5.569479 4.994505 36 H 3.348462 3.009594 5.347766 4.130461 3.848969 37 H 4.528419 4.636722 4.297051 5.490405 5.579894 38 H 4.023031 2.900096 4.938678 5.077832 4.220805 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714920 4.803146 7.102313 4.405336 5.371430 43 H 7.581390 8.341030 2.220567 8.923282 9.593643 44 H 5.798487 4.892563 7.953089 6.368139 5.533624 45 H 9.240649 9.541351 2.745902 10.611869 10.883770 46 H 7.390972 6.660383 2.670816 8.642601 8.014193 47 H 11.251048 11.180450 4.655795 12.619618 12.559116 48 H 9.810299 8.867535 4.630082 11.036475 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077958 8.854754 0.000000 24 C 7.822885 2.538640 9.811931 0.000000 25 C 2.090977 7.663051 5.632902 7.946323 0.000000 26 C 8.830630 3.025703 11.106256 1.403773 9.025278 27 C 8.031032 3.778099 9.783533 1.403212 7.805794 28 C 9.876347 4.409680 12.213743 2.425948 9.857836 29 C 9.165500 4.960027 11.018932 2.426825 8.749771 30 C 10.033448 5.219238 12.179910 2.803774 9.736740 31 C 11.262146 6.624175 13.451614 4.232355 10.816342 32 H 4.950278 4.211313 4.844219 5.688429 6.038187 33 H 3.198281 3.824964 6.132056 4.663208 3.871272 34 H 2.646829 4.614795 5.108142 6.064784 4.137726 35 H 6.410501 4.871157 5.727899 4.901409 6.527614 36 H 6.153632 5.781467 4.316412 6.398553 6.582247 37 H 7.009702 4.633984 5.933050 5.355815 7.593166 38 H 3.677173 5.671247 5.124637 5.634716 3.139007 39 H 4.687881 7.286000 3.372942 7.434721 4.277028 40 H 5.057938 8.515097 2.162728 9.989804 6.336205 41 H 5.779436 9.439994 2.145514 9.850581 5.539740 42 H 1.081145 6.945166 5.175645 8.212530 3.150593 43 H 7.615051 1.080595 9.826140 2.948870 8.471611 44 H 3.136721 8.480741 6.223405 8.507902 1.081489 45 H 8.950192 2.727995 11.343157 2.165823 9.370941 46 H 7.463964 4.044412 8.887650 2.147325 7.138098 47 H 10.706994 5.068364 13.198931 3.408810 10.747324 48 H 9.519370 5.902180 11.178826 3.409979 8.883625 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520794 8.394486 33 H 5.709256 5.018190 6.821860 6.252889 7.061899 34 H 7.066412 6.556413 8.293538 7.862250 8.651112 35 H 6.254620 4.670166 7.192385 5.859914 7.028228 36 H 7.706290 6.351261 8.763599 7.593682 8.719467 37 H 6.540807 5.517340 7.632640 6.772144 7.738350 38 H 6.935354 5.327387 7.797732 6.402645 7.570073 39 H 8.812979 7.053306 9.703393 8.130286 9.404396 40 H 11.149508 10.261387 12.389629 11.593471 12.598804 41 H 11.224037 9.516262 12.161635 10.597836 11.881631 42 H 9.152943 8.578482 10.278478 9.768671 10.564523 43 H 2.917317 4.325189 4.254352 5.325433 5.300758 44 H 9.584320 8.219509 10.304742 9.042946 10.060092 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146543 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381588 3.252022 0.000000 34 H 10.014204 2.606451 1.778893 0.000000 35 H 8.269200 3.059450 4.266025 4.749275 0.000000 36 H 9.998198 2.496877 4.716629 4.527128 1.776036 37 H 9.046048 2.473906 4.854751 4.877653 1.774137 38 H 8.739829 4.034339 2.600869 3.460906 3.492479 39 H 10.554818 4.319093 4.530185 4.581187 3.546102 40 H 13.957605 4.494126 6.149623 4.650798 6.438548 41 H 13.028015 5.806053 6.602123 6.116138 5.556540 42 H 11.839056 4.914941 3.580436 2.546762 6.846247 43 H 6.635087 5.143172 4.667344 5.397664 5.926728 44 H 11.043106 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844873 5.869364 7.053071 6.735438 46 H 4.596605 5.573741 4.579810 6.083492 3.784489 47 H 2.676157 8.956405 7.686174 9.113826 8.220988 48 H 2.676175 8.048883 6.773152 8.408103 6.060905 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822002 0.000000 39 H 3.171038 4.711902 2.412315 0.000000 40 H 4.931748 6.133117 6.056533 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420222 7.187045 4.508471 5.357824 4.701340 43 H 6.815376 5.592306 6.667712 8.347314 9.354724 44 H 7.266263 8.338894 3.663047 4.661389 7.154440 45 H 8.031088 6.780898 7.434452 9.307930 11.178505 46 H 5.501902 4.871654 4.463074 6.051658 9.516046 47 H 9.757546 8.561726 8.811087 10.753994 13.285795 48 H 7.827152 7.163686 6.518249 8.116578 11.943051 41 42 43 44 45 41 H 0.000000 42 H 6.242871 0.000000 43 H 10.485521 7.610415 0.000000 44 H 5.807395 4.167790 9.291570 0.000000 45 H 11.655242 9.150314 2.249899 10.011753 0.000000 46 H 8.507517 8.072041 4.798736 7.528553 4.298429 47 H 13.207487 11.062041 4.700786 11.199816 2.451540 48 H 10.549774 10.209269 6.348170 9.061880 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369654633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2845 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 815 238. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000003199 -0.000002091 2 9 0.000000327 -0.000002340 -0.000000736 3 9 -0.000000113 0.000001410 -0.000000186 4 8 -0.000000202 0.000001476 0.000000597 5 7 0.000000079 -0.000001013 0.000002758 6 7 0.000000201 -0.000000237 -0.000001411 7 7 -0.000000176 0.000000444 0.000003777 8 7 -0.000000104 -0.000001017 0.000005304 9 7 -0.000000324 0.000002436 -0.000000027 10 6 0.000000019 0.000000139 0.000000051 11 6 0.000000112 -0.000000414 -0.000001672 12 6 0.000000111 -0.000001341 0.000001332 13 6 -0.000000013 0.000000419 0.000000005 14 6 -0.000000019 0.000001074 -0.000002871 15 6 0.000000138 -0.000001025 -0.000001609 16 6 0.000000068 -0.000000809 -0.000000364 17 6 -0.000000328 0.000001990 0.000000261 18 6 0.000000205 -0.000001227 -0.000001462 19 6 0.000000075 -0.000000496 -0.000000481 20 6 -0.000000280 0.000002337 0.000000322 21 6 -0.000000019 -0.000001870 0.000003937 22 6 0.000000418 -0.000002749 -0.000001884 23 6 -0.000000157 0.000001101 -0.000000206 24 6 0.000000119 -0.000000438 -0.000001159 25 6 -0.000000161 0.000000035 0.000005146 26 6 0.000000146 -0.000001350 -0.000001293 27 6 -0.000000177 0.000001196 -0.000000659 28 6 0.000000080 -0.000000673 -0.000000765 29 6 -0.000000403 0.000001970 -0.000000581 30 6 -0.000000193 0.000001030 -0.000000554 31 6 0.000000090 0.000001927 -0.000000411 32 1 0.000000230 -0.000001349 -0.000002126 33 1 0.000000128 -0.000001505 0.000001437 34 1 0.000000259 -0.000002530 0.000000913 35 1 -0.000000149 0.000002083 -0.000002452 36 1 -0.000000077 0.000001582 -0.000002906 37 1 0.000000068 0.000000728 -0.000004099 38 1 -0.000000261 0.000001544 0.000001824 39 1 -0.000000380 0.000002948 0.000000677 40 1 0.000000205 -0.000001470 -0.000000810 41 1 -0.000000454 0.000003565 0.000000559 42 1 0.000000211 -0.000003063 0.000003487 43 1 0.000000520 -0.000003799 -0.000002060 44 1 -0.000000383 0.000001197 0.000006093 45 1 0.000000381 -0.000002611 -0.000001669 46 1 -0.000000186 0.000001924 -0.000000663 47 1 0.000000246 -0.000001295 -0.000001108 48 1 -0.000000364 0.000003267 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000041 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -3.14D-11 DEPred=-8.71D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.49600058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38017 0.61983 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 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0.00314 0.00000 -0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 0.00000 -0.00000 0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 D89 -3.11638 -0.00000 -0.00002 0.00001 -0.00001 -3.11639 D90 0.02558 -0.00000 -0.00002 0.00001 -0.00001 0.02557 D91 0.02446 -0.00000 -0.00002 0.00000 -0.00001 0.02444 D92 -3.11677 -0.00000 -0.00002 0.00000 -0.00001 -3.11678 D93 -3.14144 0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D105 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 -0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 -0.00000 0.00000 3.13947 D112 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000026 0.000004 NO Predicted change in Energy=-1.034857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715038 2.562905 2 9 0 -3.569145 -1.141895 1.732313 3 9 0 -7.010468 -1.112030 -1.437627 4 8 0 -0.873477 0.289533 -1.258820 5 7 0 -2.130163 2.040754 0.730044 6 7 0 1.550133 -1.017926 0.230146 7 7 0 -1.822772 2.742867 -0.383028 8 7 0 -3.484072 3.761740 0.750036 9 7 0 8.660243 0.931242 -1.670430 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562551 0.256362 12 6 0 -1.437745 0.801625 1.025185 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514191 -0.940385 15 6 0 0.478307 -1.383655 0.866436 16 6 0 -3.968968 -0.907079 0.462165 17 6 0 -3.519360 -0.243080 -1.770074 18 6 0 2.652041 -0.968853 1.055481 19 6 0 -5.304213 -1.134359 0.171258 20 6 0 -4.851053 -0.457117 -2.113409 21 6 0 -3.121544 2.659964 1.389443 22 6 0 2.404127 -1.316495 2.361228 23 6 0 -5.722502 -0.899729 -1.130320 24 6 0 3.948666 -0.565585 0.491677 25 6 0 -2.664997 3.762549 -0.327547 26 6 0 5.114081 -0.524587 1.273153 27 6 0 4.033030 -0.209962 -0.863099 28 6 0 6.325900 -0.140905 0.723255 29 6 0 5.239907 0.175358 -1.424878 30 6 0 6.396337 0.212348 -0.632991 31 6 0 7.644082 0.608553 -1.204828 32 1 0 -1.527240 -2.012060 1.021189 33 1 0 -0.379691 1.026515 1.181834 34 1 0 -1.858872 0.401618 1.947333 35 1 0 -0.152151 -2.101167 -1.710371 36 1 0 -1.796913 -2.678395 -1.369975 37 1 0 -0.404153 -3.480203 -0.623027 38 1 0 -1.071871 1.244844 -1.315712 39 1 0 -2.815575 0.094684 -2.522316 40 1 0 -5.989141 -1.481722 0.935493 41 1 0 -5.210966 -0.286986 -3.121829 42 1 0 -3.534981 2.283542 2.314782 43 1 0 3.087242 -1.361429 3.197302 44 1 0 -2.679233 4.528695 -1.090723 45 1 0 5.081673 -0.795685 2.323108 46 1 0 3.134195 -0.240117 -1.468352 47 1 0 7.219915 -0.113437 1.336949 48 1 0 5.293153 0.448466 -2.473456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130551 4.811444 7 N 5.931093 4.755614 6.548633 2.772548 1.351436 8 N 7.156878 5.001774 6.401170 4.786119 2.189808 9 N 9.352730 12.862134 15.805073 9.564153 11.109732 10 C 3.861731 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843441 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140697 5.872961 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641257 11.141070 5.200820 6.618308 25 C 7.073225 5.395746 6.623964 4.017294 2.090244 26 C 4.702503 8.717242 12.437769 6.551681 7.704221 27 C 4.977127 8.086887 11.095164 4.947717 6.751947 28 C 6.077594 9.996605 13.545154 7.479635 8.732966 29 C 6.294650 9.449995 12.317841 6.116704 7.901982 30 C 6.767109 10.331480 13.496067 7.297110 8.826219 31 C 8.191692 11.722941 14.757047 8.523703 10.066320 32 H 2.767193 2.330721 6.076316 3.305023 4.107747 33 H 3.271523 3.895850 7.443262 2.596875 2.072908 34 H 3.416538 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944504 6.934644 2.537648 5.198430 36 H 4.784302 3.889194 5.444193 3.110255 5.176051 37 H 3.821164 4.586118 7.065069 3.851675 5.940613 38 H 5.208543 4.606882 6.390356 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841436 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867142 3.474774 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699518 44 H 8.006404 6.396645 7.120232 4.610803 3.131536 45 H 4.433271 8.677877 12.667402 7.033613 7.911626 46 H 4.909591 7.482795 10.182109 4.047946 6.144004 47 H 6.775666 10.845176 14.532696 8.509018 9.614199 48 H 7.118505 9.937710 12.445368 6.287124 8.240353 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613482 10.716016 12.702549 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587515 2.428937 3.609078 10.452392 1.547258 13 C 4.676026 3.424880 4.416611 11.840967 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702752 12.939257 2.577695 17 C 5.504637 3.703808 4.731891 12.236490 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855588 5.240281 5.255444 14.236030 3.867907 20 C 6.839732 4.733350 5.278894 13.589661 3.844831 21 C 6.057673 2.198940 1.324455 12.294787 3.606645 22 C 2.315159 6.471170 7.940737 7.774675 4.816507 23 C 7.399733 5.388400 5.502328 14.508877 4.333005 24 C 2.454786 6.709730 8.604539 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750774 4.127449 26 C 3.746061 7.844688 9.621563 4.833155 6.830241 27 C 2.830684 6.575720 8.653522 4.833759 5.640897 28 C 4.880602 8.714406 10.557789 3.511179 7.934381 29 C 4.216333 7.586764 9.679886 3.511461 6.932326 30 C 5.073882 8.603474 10.589307 2.591980 7.984034 31 C 6.468447 9.739198 11.730298 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968108 2.734436 4.159938 9.479709 2.160925 34 H 4.072486 3.303534 3.919849 11.136448 2.194391 35 H 2.799427 5.293155 7.178369 9.319624 2.833892 36 H 4.064512 5.510429 6.986867 11.066700 2.768306 37 H 3.257291 6.387228 7.988551 10.135146 3.502384 38 H 3.792717 1.917766 4.052258 9.743624 1.934182 39 H 5.279521 3.546137 4.960089 11.537761 2.710504 40 H 7.586387 6.078181 5.814092 15.073742 4.730559 41 H 7.581719 5.306684 5.862226 14.000038 4.714273 42 H 6.411222 3.228129 2.153158 12.900934 4.016818 43 H 3.359273 7.332957 8.684362 7.746579 5.836441 44 H 7.099100 2.103221 2.150437 11.910560 4.961049 45 H 4.111163 8.216805 9.829378 5.633541 7.108605 46 H 2.449313 5.886225 8.045966 5.652444 4.880049 47 H 5.847182 9.637789 11.398982 3.494314 8.904798 48 H 4.844581 7.763412 9.920099 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438923 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128985 5.439054 22 C 3.914240 4.586003 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582770 7.054379 5.333767 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689301 8.338094 6.625602 4.732210 27 C 5.223746 5.875228 7.086116 5.359656 4.123700 28 C 7.366292 7.826475 9.445891 7.697774 5.979906 29 C 6.586619 7.140451 8.356285 6.634321 5.509398 30 C 7.548871 8.029298 9.459577 7.706725 6.310196 31 C 8.923278 9.353599 10.760044 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787112 3.751510 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147964 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465565 7.199422 5.796725 3.498568 44 H 6.490816 4.461996 5.036975 7.289449 6.982579 45 H 6.362571 6.836579 8.595464 6.947039 4.864008 46 H 4.570771 5.310893 6.255392 4.579369 3.716537 47 H 8.305816 8.711464 10.422777 8.680763 6.876344 48 H 7.048975 7.594090 8.615185 6.951264 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827454 4.543667 4.997737 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912170 4.342336 7.250505 5.585156 5.076783 26 C 9.127200 9.158427 2.511253 10.494134 10.525078 27 C 8.140902 7.606728 2.482740 9.439731 8.975038 28 C 10.326641 10.156588 3.780624 11.685512 11.535638 29 C 9.462346 8.776047 3.762771 10.744369 10.134178 30 C 10.482940 9.991067 4.273865 11.805224 11.364137 31 C 11.829580 11.210140 5.702428 13.137340 12.573368 32 H 2.737796 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551248 3.846316 4.098239 5.569469 4.994499 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636723 4.297044 5.490397 5.579893 38 H 4.023033 2.900098 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102334 4.405329 5.371418 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798493 4.892562 7.953094 6.368146 5.533625 45 H 9.240651 9.541346 2.745902 10.611870 10.883766 46 H 7.390985 6.660393 2.670816 8.642610 8.014198 47 H 11.251054 11.180448 4.655795 12.619623 12.559114 48 H 9.810315 8.867546 4.630082 11.036486 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822916 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632905 7.946346 0.000000 26 C 8.830651 3.025702 11.106257 1.403773 9.025288 27 C 8.031086 3.778099 9.783537 1.403212 7.805846 28 C 9.876379 4.409680 12.213744 2.425948 9.857858 29 C 9.165562 4.960027 11.018937 2.426825 8.749833 30 C 10.033500 5.219238 12.179914 2.803774 9.736786 31 C 11.262204 6.624175 13.451619 4.232355 10.816396 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824959 6.132055 4.663237 3.871270 34 H 2.646830 4.614800 5.108140 6.064810 4.137726 35 H 6.410500 4.871159 5.727890 4.901401 6.527615 36 H 6.153626 5.781469 4.316403 6.398546 6.582248 37 H 7.009700 4.633988 5.933045 5.355801 7.593166 38 H 3.677171 5.671235 5.124640 5.634723 3.139006 39 H 4.687872 7.285995 3.372942 7.434720 4.277022 40 H 5.057939 8.515103 2.162728 9.989810 6.336212 41 H 5.779427 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945173 5.175634 8.212564 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480729 6.223411 8.507922 1.081489 45 H 8.950195 2.727993 11.343156 2.165823 9.370932 46 H 7.464029 4.044412 8.887656 2.147325 7.138165 47 H 10.707019 5.068363 13.198933 3.408810 10.747339 48 H 9.519445 5.902180 11.178833 3.409979 8.883705 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709272 5.018240 6.821885 6.252943 7.061941 34 H 7.066431 6.556452 8.293563 7.862293 8.651148 35 H 6.254616 4.670147 7.192379 5.859894 7.028214 36 H 7.706287 6.351246 8.763593 7.593665 8.719454 37 H 6.540801 5.517310 7.632628 6.772112 7.738327 38 H 6.935352 5.327413 7.797737 6.402675 7.570091 39 H 8.812975 7.053311 9.703391 8.130292 9.404398 40 H 11.149514 10.261395 12.389636 11.593480 12.598813 41 H 11.224033 9.516263 12.161632 10.597837 11.881630 42 H 9.152969 8.578536 10.278515 9.768733 10.564577 43 H 2.917315 4.325188 4.254351 5.325433 5.300757 44 H 9.584326 8.219560 10.304762 9.043007 10.060136 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381634 3.252017 0.000000 34 H 10.014244 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527124 1.776036 37 H 9.046022 2.473906 4.854753 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492482 39 H 10.554822 4.319098 4.530184 4.581185 3.546102 40 H 13.957615 4.494126 6.149624 4.650798 6.438538 41 H 13.028014 5.806059 6.602122 6.116136 5.556534 42 H 11.839117 4.914937 3.580439 2.546762 6.846245 43 H 6.635086 5.143174 4.667335 5.397666 5.926731 44 H 11.043160 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869362 7.053077 6.735440 46 H 4.596605 5.573739 4.579873 6.083538 3.784461 47 H 2.676157 8.956405 7.686193 9.113847 8.220985 48 H 2.676175 8.048882 6.773215 8.408153 6.060880 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931733 6.133107 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357813 4.701335 43 H 6.815379 5.592312 6.667697 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154450 45 H 8.031089 6.780902 7.434438 9.307922 11.178509 46 H 5.501881 4.871615 4.463115 6.051668 9.516056 47 H 9.757542 8.561719 8.811086 10.753989 13.285802 48 H 7.827130 7.163646 6.518291 8.116589 11.943062 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485519 7.610420 0.000000 44 H 5.807395 4.167790 9.291553 0.000000 45 H 11.655236 9.150324 2.249897 10.011739 0.000000 46 H 8.507520 8.072104 4.798737 7.528620 4.298429 47 H 13.207483 11.062072 4.700785 11.199826 2.451540 48 H 10.549777 10.209342 6.348170 9.061963 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362914602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3592 840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000003072 -0.000002125 2 9 0.000000288 -0.000002319 -0.000000773 3 9 -0.000000209 0.000001399 -0.000000216 4 8 -0.000000221 0.000001478 0.000000628 5 7 0.000000089 -0.000001007 0.000002962 6 7 0.000000040 -0.000000173 -0.000001331 7 7 -0.000000354 0.000000332 0.000003869 8 7 -0.000000076 -0.000001084 0.000005212 9 7 -0.000000345 0.000002441 -0.000000007 10 6 -0.000000025 -0.000000014 0.000000101 11 6 0.000000086 -0.000000329 -0.000001704 12 6 0.000000105 -0.000001354 0.000001321 13 6 -0.000000053 0.000000425 -0.000000028 14 6 -0.000000023 0.000001099 -0.000002843 15 6 0.000000224 -0.000001175 -0.000001669 16 6 0.000000136 -0.000000789 -0.000000380 17 6 -0.000000214 0.000001981 0.000000393 18 6 0.000000231 -0.000001191 -0.000001451 19 6 0.000000058 -0.000000487 -0.000000511 20 6 -0.000000331 0.000002336 0.000000272 21 6 0.000000134 -0.000001977 0.000003841 22 6 0.000000404 -0.000002865 -0.000001917 23 6 -0.000000063 0.000001101 -0.000000107 24 6 0.000000090 -0.000000453 -0.000001150 25 6 -0.000000178 0.000000336 0.000005079 26 6 0.000000168 -0.000001346 -0.000001350 27 6 -0.000000089 0.000001247 -0.000000760 28 6 0.000000098 -0.000000610 -0.000001028 29 6 -0.000000221 0.000001977 -0.000000444 30 6 -0.000000143 0.000001053 -0.000000555 31 6 -0.000000131 0.000001851 -0.000000326 32 1 0.000000267 -0.000001363 -0.000002132 33 1 0.000000132 -0.000001491 0.000001444 34 1 0.000000269 -0.000002517 0.000000894 35 1 -0.000000156 0.000002072 -0.000002452 36 1 -0.000000082 0.000001571 -0.000002916 37 1 0.000000080 0.000000722 -0.000004113 38 1 -0.000000255 0.000001542 0.000001795 39 1 -0.000000383 0.000002940 0.000000640 40 1 0.000000218 -0.000001463 -0.000000805 41 1 -0.000000448 0.000003569 0.000000538 42 1 0.000000244 -0.000003037 0.000003453 43 1 0.000000549 -0.000003817 -0.000001991 44 1 -0.000000402 0.000001201 0.000006099 45 1 0.000000412 -0.000002641 -0.000001588 46 1 -0.000000208 0.000001943 -0.000000643 47 1 0.000000208 -0.000001326 -0.000001102 48 1 -0.000000391 0.000003286 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006099 RMS 0.000001648 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 0.000000022 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= -2.27D-11 DEPred=-1.03D-11 R= 2.20D+00 Trust test= 2.20D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.90013395D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71161 0.28839 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 -0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 -0.00000 1.89056 A36 1.98166 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0.00000 1.92710 A55 2.14406 -0.00000 -0.00000 0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 -0.00000 0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.11002 0.00000 -0.00000 0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 -0.00000 0.00000 0.00000 2.11086 A73 2.07391 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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 0.000011 0.000004 NO Predicted change in Energy=-2.338826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715056 2.562901 2 9 0 -3.569144 -1.141887 1.732317 3 9 0 -7.010473 -1.112021 -1.437615 4 8 0 -0.873478 0.289522 -1.258826 5 7 0 -2.130153 2.040754 0.730036 6 7 0 1.550130 -1.017929 0.230146 7 7 0 -1.822764 2.742862 -0.383040 8 7 0 -3.484054 3.761745 0.750029 9 7 0 8.660234 0.931270 -1.670420 10 6 0 -1.561191 -0.210098 -0.138946 11 6 0 -0.886812 -1.562558 0.256361 12 6 0 -1.437737 0.801622 1.025179 13 6 0 -3.038174 -0.457748 -0.476159 14 6 0 -0.805411 -2.514199 -0.940385 15 6 0 0.478306 -1.383663 0.866434 16 6 0 -3.968969 -0.907074 0.462169 17 6 0 -3.519363 -0.243085 -1.770073 18 6 0 2.652039 -0.968861 1.055480 19 6 0 -5.304215 -1.134350 0.171265 20 6 0 -4.851057 -0.457119 -2.113405 21 6 0 -3.121527 2.659969 1.389438 22 6 0 2.404126 -1.316511 2.361226 23 6 0 -5.722505 -0.899724 -1.130312 24 6 0 3.948663 -0.565586 0.491678 25 6 0 -2.664985 3.762546 -0.327558 26 6 0 5.114078 -0.524592 1.273154 27 6 0 4.033025 -0.209951 -0.863095 28 6 0 6.325897 -0.140903 0.723257 29 6 0 5.239900 0.175375 -1.424872 30 6 0 6.396331 0.212361 -0.632985 31 6 0 7.644075 0.608574 -1.204820 32 1 0 -1.527243 -2.012064 1.021188 33 1 0 -0.379683 1.026510 1.181824 34 1 0 -1.858863 0.401619 1.947329 35 1 0 -0.152155 -2.101178 -1.710372 36 1 0 -1.796918 -2.678402 -1.369975 37 1 0 -0.404160 -3.480211 -0.623026 38 1 0 -1.071869 1.244834 -1.315721 39 1 0 -2.815577 0.094673 -2.522318 40 1 0 -5.989143 -1.481707 0.935503 41 1 0 -5.210971 -0.286990 -3.121824 42 1 0 -3.534962 2.283552 2.314780 43 1 0 3.087242 -1.361449 3.197300 44 1 0 -2.679222 4.528690 -1.090736 45 1 0 5.081672 -0.795699 2.323106 46 1 0 3.134189 -0.240103 -1.468346 47 1 0 7.219911 -0.113438 1.336951 48 1 0 5.293145 0.448493 -2.473447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076308 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130549 4.811435 7 N 5.931102 4.755612 6.548631 2.772548 1.351436 8 N 7.156885 5.001773 6.401172 4.786120 2.189809 9 N 9.352730 12.862126 15.805072 9.564147 11.109707 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672958 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659775 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140701 5.872962 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641252 11.141069 5.200819 6.618295 25 C 7.073234 5.395744 6.623964 4.017294 2.090244 26 C 4.702503 8.717238 12.437768 6.551682 7.704210 27 C 4.977127 8.086881 11.095163 4.947711 6.751926 28 C 6.077594 9.996599 13.545153 7.479633 8.732951 29 C 6.294650 9.449988 12.317840 6.116697 7.901958 30 C 6.767109 10.331473 13.496066 7.297105 8.826198 31 C 8.191692 11.722933 14.757046 8.523697 10.066297 32 H 2.767191 2.330723 6.076315 3.305023 4.107749 33 H 3.271532 3.895850 7.443262 2.596874 2.072908 34 H 3.416543 2.313807 6.347286 3.356036 2.059651 35 H 4.384790 4.944508 6.934649 2.537646 5.198429 36 H 4.784299 3.889200 5.444197 3.110252 5.176052 37 H 3.821158 4.586123 7.065073 3.851674 5.940613 38 H 5.208551 4.606881 6.390354 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454050 42 H 5.867146 3.474775 6.139183 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186280 6.699520 44 H 8.006414 6.396642 7.120230 4.610804 3.131536 45 H 4.433271 8.677874 12.667401 7.033616 7.911622 46 H 4.909591 7.482789 10.182109 4.047937 6.143980 47 H 6.775666 10.845171 14.532695 8.509018 9.614187 48 H 7.118505 9.937702 12.445367 6.287115 8.240324 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961219 2.254297 0.000000 9 N 7.613482 10.715992 12.702516 0.000000 10 C 3.235605 2.974554 4.501469 10.398349 0.000000 11 C 2.497198 4.452131 5.944542 10.053744 1.562114 12 C 3.587505 2.428937 3.609079 10.452373 1.547258 13 C 4.676024 3.424878 4.416613 11.840962 1.535096 14 C 3.026143 5.383523 7.029943 10.099636 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525086 4.317708 4.702752 12.939251 2.577695 17 C 5.504636 3.703807 4.731895 12.236487 2.548745 18 C 1.377602 5.989164 7.753939 6.865817 4.444511 19 C 6.855586 5.240278 5.255444 14.236026 3.867907 20 C 6.839732 4.733349 5.278898 13.589660 3.844831 21 C 6.057663 2.198939 1.324455 12.294757 3.606646 22 C 2.315159 6.471174 7.940737 7.774675 4.816508 23 C 7.399733 5.388397 5.502330 14.508875 4.333005 24 C 2.454786 6.709719 8.604524 5.395753 5.557207 25 C 6.397748 1.323696 1.353540 11.750744 4.127450 26 C 3.746061 7.844681 9.621550 4.833155 6.830238 27 C 2.830684 6.575700 8.653498 4.833759 5.640890 28 C 4.880602 8.714394 10.557771 3.511179 7.934376 29 C 4.216333 7.586740 9.679856 3.511461 6.932318 30 C 5.073882 8.603455 10.589281 2.591980 7.984028 31 C 6.468447 9.739176 11.730268 1.163398 9.302862 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968097 2.734438 4.159938 9.479687 2.160925 34 H 4.072477 3.303534 3.919849 11.136429 2.194391 35 H 2.799431 5.293153 7.178370 9.319632 2.833892 36 H 4.064515 5.510427 6.986869 11.066708 2.768306 37 H 3.257297 6.387227 7.988552 10.135159 3.502384 38 H 3.792714 1.917766 4.052259 9.743612 1.934182 39 H 5.279521 3.546138 4.960095 11.537759 2.710504 40 H 7.586386 6.078178 5.814092 15.073737 4.730559 41 H 7.581719 5.306683 5.862231 14.000038 4.714273 42 H 6.411212 3.228129 2.153158 12.900903 4.016819 43 H 3.359273 7.332963 8.684364 7.746580 5.836443 44 H 7.099094 2.103221 2.150437 11.910530 4.961050 45 H 4.111163 8.216805 9.829371 5.633541 7.108605 46 H 2.449313 5.886201 8.045939 5.652444 4.880040 47 H 5.847182 9.637780 11.398965 3.494314 8.904795 48 H 4.844581 7.763382 9.920064 3.495027 7.270870 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909944 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582759 7.054376 5.333771 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689292 8.338092 6.625605 4.732210 27 C 5.223746 5.875211 7.086111 5.359664 4.123700 28 C 7.366292 7.826463 9.445888 7.697778 5.979906 29 C 6.586620 7.140432 8.356279 6.634329 5.509398 30 C 7.548871 8.029282 9.459573 7.706732 6.310196 31 C 8.923279 9.353581 10.760039 9.011962 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870782 2.131077 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626054 43 H 4.947997 5.465567 7.199422 5.796724 3.498568 44 H 6.490817 4.461997 5.036975 7.289448 6.982580 45 H 6.362572 6.836575 8.595464 6.947040 4.864009 46 H 4.570771 5.310873 6.255387 4.579378 3.716537 47 H 8.305817 8.711453 10.422774 8.680767 6.876344 48 H 7.048975 7.594068 8.615179 6.951274 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309119 6.827445 4.543668 4.997741 22 C 6.662611 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809669 1.470285 9.275878 9.177870 25 C 4.912168 4.342338 7.250500 5.585155 5.076784 26 C 9.127197 9.158427 2.511253 10.494132 10.525078 27 C 8.140897 7.606725 2.482740 9.439728 8.975037 28 C 10.326637 10.156587 3.780623 11.685509 11.535638 29 C 9.462340 8.776044 3.762771 10.744366 10.134177 30 C 10.482936 9.991065 4.273865 11.805220 11.364136 31 C 11.829575 11.210137 5.702428 13.137337 12.573367 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631639 5.471888 5.749163 34 H 2.893255 4.122133 4.798109 4.169419 5.116661 35 H 4.551251 3.846318 4.098242 5.569474 4.994502 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579894 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803141 7.102324 4.405334 5.371425 43 H 7.581391 8.341028 2.220567 8.923284 9.593643 44 H 5.798491 4.892563 7.953091 6.368144 5.533625 45 H 9.240649 9.541347 2.745902 10.611869 10.883767 46 H 7.390980 6.660390 2.670816 8.642607 8.014197 47 H 11.251050 11.180448 4.655795 12.619620 12.559114 48 H 9.810309 8.867542 4.630082 11.036482 10.190908 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822901 2.538639 9.811932 0.000000 25 C 2.090977 7.663045 5.632904 7.946334 0.000000 26 C 8.830637 3.025702 11.106256 1.403773 9.025279 27 C 8.031063 3.778099 9.783536 1.403212 7.805823 28 C 9.876361 4.409680 12.213743 2.425948 9.857844 29 C 9.165534 4.960027 11.018935 2.426825 8.749806 30 C 10.033474 5.219238 12.179912 2.803774 9.736763 31 C 11.262175 6.624175 13.451617 4.232355 10.816369 32 H 4.950277 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824960 6.132056 4.663223 3.871271 34 H 2.646829 4.614798 5.108141 6.064797 4.137726 35 H 6.410500 4.871159 5.727894 4.901405 6.527614 36 H 6.153629 5.781468 4.316407 6.398550 6.582248 37 H 7.009701 4.633986 5.933048 5.355807 7.593166 38 H 3.677172 5.671240 5.124639 5.634719 3.139006 39 H 4.687877 7.285997 3.372942 7.434720 4.277025 40 H 5.057940 8.515101 2.162728 9.989807 6.336209 41 H 5.779432 9.439992 2.145514 9.850580 5.539740 42 H 1.081145 6.945169 5.175640 8.212547 3.150593 43 H 7.615049 1.080595 9.826141 2.948870 8.471603 44 H 3.136721 8.480733 6.223409 8.507911 1.081489 45 H 8.950188 2.727994 11.343155 2.165823 9.370930 46 H 7.464003 4.044412 8.887654 2.147325 7.138138 47 H 10.707002 5.068363 13.198931 3.408810 10.747326 48 H 9.519413 5.902180 11.178831 3.409979 8.883672 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709261 5.018219 6.821871 6.252919 7.061921 34 H 7.066420 6.556436 8.293550 7.862275 8.651131 35 H 6.254619 4.670155 7.192383 5.859903 7.028221 36 H 7.706289 6.351253 8.763597 7.593672 8.719460 37 H 6.540806 5.517322 7.632635 6.772126 7.738338 38 H 6.935351 5.327403 7.797733 6.402663 7.570082 39 H 8.812976 7.053309 9.703391 8.130290 9.404397 40 H 11.149511 10.261392 12.389633 11.593477 12.598809 41 H 11.224034 9.516263 12.161633 10.597836 11.881630 42 H 9.152953 8.578512 10.278495 9.768705 10.564550 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584319 8.219538 10.304748 9.042980 10.060114 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381612 3.252019 0.000000 34 H 10.014225 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266028 4.749276 0.000000 36 H 9.998192 2.496876 4.716630 4.527126 1.776036 37 H 9.046035 2.473906 4.854752 4.877653 1.774137 38 H 8.739841 4.034339 2.600869 3.460905 3.492480 39 H 10.554820 4.319095 4.530185 4.581186 3.546102 40 H 13.957611 4.494126 6.149624 4.650798 6.438543 41 H 13.028014 5.806056 6.602123 6.116137 5.556536 42 H 11.839088 4.914939 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667338 5.397665 5.926730 44 H 11.043133 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844874 5.869358 7.053071 6.735441 46 H 4.596605 5.573740 4.579848 6.083520 3.784472 47 H 2.676157 8.956405 7.686180 9.113835 8.220988 48 H 2.676175 8.048882 6.773189 8.408132 6.060890 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412315 0.000000 40 H 4.931740 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420218 7.187043 4.508469 5.357819 4.701339 43 H 6.815378 5.592310 6.667703 8.347310 9.354728 44 H 7.266265 8.338895 3.663047 4.661387 7.154446 45 H 8.031091 6.780904 7.434441 9.307924 11.178506 46 H 5.501890 4.871630 4.463100 6.051665 9.516053 47 H 9.757545 8.561725 8.811084 10.753990 13.285798 48 H 7.827139 7.163662 6.518274 8.116585 11.943058 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610417 0.000000 44 H 5.807396 4.167790 9.291560 0.000000 45 H 11.655238 9.150313 2.249898 10.011739 0.000000 46 H 8.507519 8.072079 4.798737 7.528594 4.298429 47 H 13.207484 11.062052 4.700786 11.199815 2.451540 48 H 10.549777 10.209311 6.348170 9.061928 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365775479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2417 747. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003151 -0.000002093 2 9 0.000000314 -0.000002330 -0.000000781 3 9 -0.000000165 0.000001399 -0.000000203 4 8 -0.000000215 0.000001506 0.000000615 5 7 0.000000111 -0.000000954 0.000002703 6 7 0.000000165 -0.000000262 -0.000001395 7 7 -0.000000262 0.000000344 0.000003937 8 7 -0.000000161 -0.000000983 0.000005211 9 7 -0.000000309 0.000002438 -0.000000031 10 6 -0.000000006 0.000000107 0.000000044 11 6 0.000000104 -0.000000396 -0.000001680 12 6 0.000000065 -0.000001265 0.000001328 13 6 -0.000000050 0.000000408 -0.000000002 14 6 -0.000000030 0.000001071 -0.000002868 15 6 0.000000170 -0.000001037 -0.000001617 16 6 0.000000129 -0.000000796 -0.000000349 17 6 -0.000000276 0.000001990 0.000000329 18 6 0.000000181 -0.000001194 -0.000001440 19 6 0.000000076 -0.000000499 -0.000000490 20 6 -0.000000307 0.000002336 0.000000301 21 6 0.000000116 -0.000002003 0.000003922 22 6 0.000000421 -0.000002790 -0.000001900 23 6 -0.000000102 0.000001103 -0.000000181 24 6 0.000000080 -0.000000443 -0.000001154 25 6 -0.000000118 0.000000113 0.000005127 26 6 0.000000194 -0.000001341 -0.000001302 27 6 -0.000000115 0.000001228 -0.000000734 28 6 0.000000118 -0.000000613 -0.000000976 29 6 -0.000000236 0.000001978 -0.000000470 30 6 -0.000000146 0.000001045 -0.000000576 31 6 -0.000000154 0.000001849 -0.000000301 32 1 0.000000240 -0.000001360 -0.000002123 33 1 0.000000128 -0.000001513 0.000001438 34 1 0.000000263 -0.000002531 0.000000906 35 1 -0.000000148 0.000002084 -0.000002452 36 1 -0.000000079 0.000001577 -0.000002911 37 1 0.000000074 0.000000724 -0.000004103 38 1 -0.000000248 0.000001529 0.000001809 39 1 -0.000000384 0.000002951 0.000000666 40 1 0.000000208 -0.000001474 -0.000000807 41 1 -0.000000452 0.000003569 0.000000552 42 1 0.000000193 -0.000003055 0.000003504 43 1 0.000000529 -0.000003806 -0.000002037 44 1 -0.000000395 0.000001198 0.000006106 45 1 0.000000386 -0.000002632 -0.000001629 46 1 -0.000000209 0.000001933 -0.000000657 47 1 0.000000214 -0.000001319 -0.000001107 48 1 -0.000000387 0.000003267 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006106 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000027 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= 4.50D-11 DEPred=-2.34D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.31326481D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47022 0.52978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.266072D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562905 2 9 0 -3.569146 -1.141894 1.732313 3 9 0 -7.010468 -1.112029 -1.437627 4 8 0 -0.873477 0.289531 -1.258819 5 7 0 -2.130162 2.040755 0.730043 6 7 0 1.550132 -1.017926 0.230147 7 7 0 -1.822771 2.742867 -0.383030 8 7 0 -3.484070 3.761741 0.750034 9 7 0 8.660241 0.931245 -1.670430 10 6 0 -1.561192 -0.210094 -0.138943 11 6 0 -0.886810 -1.562552 0.256363 12 6 0 -1.437744 0.801625 1.025185 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514192 -0.940383 15 6 0 0.478307 -1.383655 0.866436 16 6 0 -3.968969 -0.907079 0.462166 17 6 0 -3.519360 -0.243081 -1.770074 18 6 0 2.652041 -0.968854 1.055481 19 6 0 -5.304213 -1.134358 0.171258 20 6 0 -4.851053 -0.457118 -2.113409 21 6 0 -3.121542 2.659965 1.389442 22 6 0 2.404127 -1.316496 2.361228 23 6 0 -5.722502 -0.899729 -1.130320 24 6 0 3.948666 -0.565585 0.491677 25 6 0 -2.664995 3.762548 -0.327550 26 6 0 5.114081 -0.524591 1.273152 27 6 0 4.033029 -0.209957 -0.863098 28 6 0 6.325901 -0.140908 0.723253 29 6 0 5.239905 0.175363 -1.424877 30 6 0 6.396336 0.212349 -0.632991 31 6 0 7.644081 0.608556 -1.204828 32 1 0 -1.527240 -2.012060 1.021191 33 1 0 -0.379690 1.026515 1.181834 34 1 0 -1.858872 0.401619 1.947333 35 1 0 -0.152152 -2.101169 -1.710370 36 1 0 -1.796914 -2.678397 -1.369973 37 1 0 -0.404153 -3.480204 -0.623025 38 1 0 -1.071870 1.244842 -1.315712 39 1 0 -2.815574 0.094682 -2.522316 40 1 0 -5.989142 -1.481721 0.935493 41 1 0 -5.210965 -0.286987 -3.121829 42 1 0 -3.534980 2.283544 2.314780 43 1 0 3.087243 -1.361431 3.197302 44 1 0 -2.679231 4.528694 -1.090726 45 1 0 5.081675 -0.795693 2.323106 46 1 0 3.134192 -0.240110 -1.468349 47 1 0 7.219916 -0.113443 1.336947 48 1 0 5.293150 0.448475 -2.473454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076301 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722052 3.130550 4.811443 7 N 5.931093 4.755614 6.548633 2.772548 1.351436 8 N 7.156879 5.001775 6.401170 4.786119 2.189809 9 N 9.352730 12.862134 15.805072 9.564152 11.109729 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672952 2.969877 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082249 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259461 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260289 9.979988 4.400999 5.659781 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959651 3.843441 6.110973 4.205477 1.342037 22 C 1.712012 6.008828 10.154197 5.140696 5.872962 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641257 11.141069 5.200819 6.618306 25 C 7.073226 5.395747 6.623965 4.017294 2.090244 26 C 4.702503 8.717243 12.437769 6.551681 7.704221 27 C 4.977127 8.086886 11.095162 4.947715 6.751942 28 C 6.077594 9.996606 13.545154 7.479634 8.732966 29 C 6.294650 9.449994 12.317839 6.116702 7.901977 30 C 6.767109 10.331480 13.496066 7.297109 8.826216 31 C 8.191692 11.722941 14.757046 8.523702 10.066317 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271523 3.895850 7.443262 2.596875 2.072908 34 H 3.416539 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944504 6.934643 2.537647 5.198429 36 H 4.784302 3.889194 5.444192 3.110256 5.176052 37 H 3.821163 4.586119 7.065070 3.851675 5.940613 38 H 5.208544 4.606882 6.390356 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841435 5.228936 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867143 3.474775 6.139177 4.881629 2.131632 43 H 2.446142 6.819230 11.113439 6.186275 6.699518 44 H 8.006405 6.396645 7.120233 4.610803 3.131536 45 H 4.433271 8.677879 12.667403 7.033614 7.911629 46 H 4.909591 7.482794 10.182108 4.047942 6.143997 47 H 6.775666 10.845178 14.532696 8.509018 9.614200 48 H 7.118505 9.937708 12.445366 6.287121 8.240346 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716012 12.702545 0.000000 10 C 3.235607 2.974555 4.501468 10.398356 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587514 2.428937 3.609078 10.452390 1.547258 13 C 4.676025 3.424880 4.416611 11.840966 1.535096 14 C 3.026139 5.383525 7.029942 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702752 12.939256 2.577695 17 C 5.504636 3.703808 4.731891 12.236489 2.548745 18 C 1.377602 5.989167 7.753947 6.865817 4.444513 19 C 6.855587 5.240281 5.255444 14.236029 3.867907 20 C 6.839732 4.733350 5.278894 13.589660 3.844831 21 C 6.057672 2.198939 1.324455 12.294784 3.606645 22 C 2.315159 6.471170 7.940738 7.774675 4.816507 23 C 7.399733 5.388400 5.502328 14.508876 4.333005 24 C 2.454786 6.709728 8.604538 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750769 4.127450 26 C 3.746061 7.844688 9.621564 4.833155 6.830241 27 C 2.830684 6.575715 8.653517 4.833759 5.640896 28 C 4.880602 8.714406 10.557789 3.511179 7.934381 29 C 4.216333 7.586758 9.679880 3.511461 6.932324 30 C 5.073882 8.603471 10.589304 2.591980 7.984033 31 C 6.468447 9.739195 11.730295 1.163398 9.302868 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968107 2.734437 4.159939 9.479707 2.160925 34 H 4.072486 3.303534 3.919849 11.136447 2.194391 35 H 2.799428 5.293154 7.178369 9.319625 2.833892 36 H 4.064513 5.510429 6.986867 11.066702 2.768307 37 H 3.257292 6.387228 7.988551 10.135147 3.502384 38 H 3.792716 1.917766 4.052258 9.743622 1.934183 39 H 5.279521 3.546137 4.960089 11.537759 2.710504 40 H 7.586387 6.078181 5.814093 15.073741 4.730559 41 H 7.581718 5.306684 5.862225 14.000036 4.714273 42 H 6.411222 3.228129 2.153159 12.900931 4.016818 43 H 3.359273 7.332958 8.684363 7.746580 5.836441 44 H 7.099099 2.103221 2.150437 11.910555 4.961050 45 H 4.111163 8.216808 9.829381 5.633541 7.108606 46 H 2.449313 5.886217 8.045958 5.652444 4.880047 47 H 5.847182 9.637790 11.398984 3.494314 8.904799 48 H 4.844582 7.763404 9.920091 3.495027 7.270877 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128985 5.439055 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942787 5.582769 7.054379 5.333768 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689301 8.338094 6.625602 4.732210 27 C 5.223746 5.875225 7.086114 5.359658 4.123700 28 C 7.366292 7.826475 9.445891 7.697773 5.979906 29 C 6.586619 7.140448 8.356283 6.634323 5.509398 30 C 7.548871 8.029297 9.459576 7.706726 6.310196 31 C 8.923279 9.353598 10.760043 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147964 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465566 7.199422 5.796725 3.498568 44 H 6.490816 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836581 8.595465 6.947038 4.864009 46 H 4.570771 5.310888 6.255390 4.579371 3.716537 47 H 8.305816 8.711465 10.422777 8.680762 6.876344 48 H 7.048975 7.594085 8.615183 6.951266 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827453 4.543667 4.997737 22 C 6.662613 7.301204 1.373788 8.015464 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809669 1.470285 9.275880 9.177870 25 C 4.912170 4.342336 7.250504 5.585157 5.076783 26 C 9.127201 9.158427 2.511253 10.494134 10.525077 27 C 8.140901 7.606726 2.482740 9.439730 8.975036 28 C 10.326641 10.156588 3.780623 11.685512 11.535637 29 C 9.462344 8.776045 3.762771 10.744368 10.134176 30 C 10.482940 9.991066 4.273865 11.805223 11.364136 31 C 11.829579 11.210139 5.702428 13.137340 12.573367 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714916 4.803136 7.102334 4.405330 5.371418 43 H 7.581394 8.341027 2.220567 8.923287 9.593642 44 H 5.798493 4.892562 7.953094 6.368147 5.533625 45 H 9.240652 9.541347 2.745902 10.611872 10.883767 46 H 7.390983 6.660391 2.670816 8.642609 8.014196 47 H 11.251055 11.180448 4.655795 12.619624 12.559114 48 H 9.810313 8.867544 4.630082 11.036484 10.190907 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822915 2.538639 9.811932 0.000000 25 C 2.090977 7.663043 5.632905 7.946344 0.000000 26 C 8.830652 3.025702 11.106257 1.403773 9.025289 27 C 8.031082 3.778098 9.783536 1.403212 7.805840 28 C 9.876380 4.409680 12.213744 2.425948 9.857858 29 C 9.165557 4.960027 11.018936 2.426825 8.749827 30 C 10.033497 5.219238 12.179913 2.803774 9.736782 31 C 11.262201 6.624175 13.451618 4.232355 10.816392 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663236 3.871271 34 H 2.646829 4.614801 5.108140 6.064809 4.137726 35 H 6.410499 4.871159 5.727889 4.901402 6.527614 36 H 6.153626 5.781469 4.316403 6.398547 6.582248 37 H 7.009700 4.633988 5.933045 5.355801 7.593166 38 H 3.677171 5.671235 5.124640 5.634722 3.139005 39 H 4.687872 7.285994 3.372942 7.434719 4.277022 40 H 5.057940 8.515104 2.162728 9.989810 6.336212 41 H 5.779427 9.439992 2.145514 9.850578 5.539738 42 H 1.081145 6.945174 5.175635 8.212563 3.150593 43 H 7.615050 1.080595 9.826143 2.948869 8.471599 44 H 3.136721 8.480729 6.223411 8.507920 1.081489 45 H 8.950199 2.727994 11.343157 2.165823 9.370935 46 H 7.464022 4.044412 8.887654 2.147325 7.138156 47 H 10.707021 5.068363 13.198933 3.408810 10.747340 48 H 9.519438 5.902180 11.178831 3.409979 8.883697 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078477 7.520792 8.394485 33 H 5.709273 5.018237 6.821886 6.252939 7.061939 34 H 7.066432 6.556450 8.293564 7.862291 8.651147 35 H 6.254616 4.670149 7.192379 5.859896 7.028215 36 H 7.706286 6.351248 8.763593 7.593667 8.719455 37 H 6.540799 5.517312 7.632627 6.772114 7.738327 38 H 6.935352 5.327410 7.797737 6.402672 7.570089 39 H 8.812974 7.053309 9.703390 8.130290 9.404397 40 H 11.149515 10.261395 12.389637 11.593479 12.598813 41 H 11.224033 9.516261 12.161631 10.597834 11.881628 42 H 9.152970 8.578532 10.278516 9.768729 10.564574 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584327 8.219554 10.304761 9.043000 10.060133 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381632 3.252017 0.000000 34 H 10.014243 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998186 2.496876 4.716631 4.527125 1.776036 37 H 9.046023 2.473907 4.854753 4.877653 1.774137 38 H 8.739849 4.034339 2.600869 3.460905 3.492481 39 H 10.554820 4.319098 4.530184 4.581185 3.546101 40 H 13.957615 4.494126 6.149624 4.650798 6.438537 41 H 13.028013 5.806059 6.602122 6.116135 5.556533 42 H 11.839114 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143173 4.667336 5.397667 5.926731 44 H 11.043155 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844873 5.869365 7.053080 6.735439 46 H 4.596605 5.573739 4.579867 6.083535 3.784465 47 H 2.676157 8.956405 7.686194 9.113849 8.220984 48 H 2.676175 8.048882 6.773211 8.408149 6.060883 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357813 4.701336 43 H 6.815379 5.592312 6.667697 8.347308 9.354732 44 H 7.266266 8.338895 3.663046 4.661384 7.154450 45 H 8.031089 6.780900 7.434440 9.307922 11.178510 46 H 5.501884 4.871619 4.463109 6.051665 9.516054 47 H 9.757542 8.561717 8.811087 10.753989 13.285803 48 H 7.827133 7.163649 6.518286 8.116586 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485519 7.610421 0.000000 44 H 5.807395 4.167790 9.291554 0.000000 45 H 11.655236 9.150328 2.249898 10.011743 0.000000 46 H 8.507517 8.072097 4.798737 7.528611 4.298429 47 H 13.207483 11.062074 4.700785 11.199827 2.451540 48 H 10.549774 10.209336 6.348170 9.061953 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363256492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3521. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3505 811. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3521. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000003151 -0.000002127 2 9 0.000000314 -0.000002324 -0.000000754 3 9 -0.000000167 0.000001409 -0.000000202 4 8 -0.000000206 0.000001468 0.000000593 5 7 -0.000000006 -0.000001035 0.000002976 6 7 0.000000041 -0.000000245 -0.000001365 7 7 -0.000000167 0.000000365 0.000003707 8 7 -0.000000027 -0.000001166 0.000005280 9 7 -0.000000280 0.000002456 -0.000000041 10 6 0.000000006 0.000000044 0.000000100 11 6 0.000000113 -0.000000365 -0.000001669 12 6 0.000000119 -0.000001393 0.000001325 13 6 -0.000000052 0.000000423 -0.000000001 14 6 -0.000000017 0.000001100 -0.000002865 15 6 0.000000200 -0.000001059 -0.000001659 16 6 0.000000105 -0.000000785 -0.000000396 17 6 -0.000000250 0.000001981 0.000000345 18 6 0.000000211 -0.000001190 -0.000001468 19 6 0.000000074 -0.000000487 -0.000000494 20 6 -0.000000304 0.000002340 0.000000276 21 6 0.000000035 -0.000001829 0.000003869 22 6 0.000000416 -0.000002824 -0.000001855 23 6 -0.000000122 0.000001092 -0.000000126 24 6 0.000000102 -0.000000442 -0.000001168 25 6 -0.000000268 0.000000269 0.000005165 26 6 0.000000232 -0.000001344 -0.000001299 27 6 -0.000000101 0.000001246 -0.000000790 28 6 0.000000119 -0.000000592 -0.000001060 29 6 -0.000000179 0.000001985 -0.000000416 30 6 -0.000000067 0.000001084 -0.000000595 31 6 -0.000000319 0.000001791 -0.000000230 32 1 0.000000255 -0.000001359 -0.000002133 33 1 0.000000127 -0.000001490 0.000001435 34 1 0.000000271 -0.000002502 0.000000875 35 1 -0.000000161 0.000002069 -0.000002441 36 1 -0.000000078 0.000001573 -0.000002913 37 1 0.000000073 0.000000723 -0.000004109 38 1 -0.000000260 0.000001556 0.000001811 39 1 -0.000000378 0.000002939 0.000000647 40 1 0.000000212 -0.000001461 -0.000000810 41 1 -0.000000455 0.000003566 0.000000536 42 1 0.000000250 -0.000003036 0.000003443 43 1 0.000000547 -0.000003816 -0.000002011 44 1 -0.000000382 0.000001178 0.000006092 45 1 0.000000394 -0.000002643 -0.000001614 46 1 -0.000000216 0.000001932 -0.000000644 47 1 0.000000190 -0.000001327 -0.000001103 48 1 -0.000000404 0.000003278 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000016 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= -4.46D-11 DEPred=-3.27D-12 R= 1.36D+01 Trust test= 1.36D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.81924971D-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= 5.36437100D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 -0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 -0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 -0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00706 D2 3.12089 0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D5 -2.80442 0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 -0.00000 -0.00000 -0.72516 D7 1.39733 -0.00000 0.00000 -0.00000 -0.00000 1.39732 D8 3.11386 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D11 1.10566 0.00000 0.00000 0.00000 0.00000 1.10567 D12 -3.11966 0.00000 0.00000 0.00000 0.00000 -3.11965 D13 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 D14 -2.06870 0.00000 0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01083 D16 -0.00376 -0.00000 0.00000 -0.00000 -0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D18 -3.11532 -0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 -0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12050 -0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D23 -3.13688 0.00000 0.00000 0.00000 0.00000 -3.13687 D24 0.00592 0.00000 0.00000 -0.00000 -0.00000 0.00591 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00001 0.00001 -0.92394 D31 1.24704 0.00000 0.00000 0.00001 0.00001 1.24705 D32 -2.98836 0.00000 0.00000 0.00001 0.00001 -2.98836 D33 -2.99407 0.00000 0.00000 0.00001 0.00001 -2.99406 D34 -0.82308 0.00000 0.00000 0.00001 0.00001 -0.82307 D35 1.22470 0.00000 0.00000 0.00001 0.00001 1.22471 D36 1.17225 0.00000 0.00000 0.00001 0.00001 1.17225 D37 -2.93995 0.00000 0.00000 0.00001 0.00001 -2.93994 D38 -0.89216 0.00000 0.00000 0.00001 0.00001 -0.89216 D39 1.15759 0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04745 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15759 0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 -0.00000 0.00000 -0.00000 -0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 -0.00000 -0.00000 -0.97540 D56 -3.06330 -0.00000 0.00000 -0.00000 -0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 -0.00000 -0.00000 -1.07242 D58 3.10754 0.00000 0.00000 -0.00000 -0.00000 3.10754 D59 1.01964 0.00000 0.00000 -0.00000 -0.00000 1.01964 D60 -3.11780 0.00000 0.00000 -0.00000 -0.00000 -3.11780 D61 1.06216 0.00000 0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 0.00000 -0.00000 -0.00000 -1.02574 D63 1.92809 0.00000 0.00000 0.00002 0.00002 1.92811 D64 -1.24484 0.00000 0.00000 0.00002 0.00002 -1.24482 D65 -2.17191 0.00000 0.00000 0.00002 0.00002 -2.17189 D66 0.93835 0.00000 0.00000 0.00002 0.00002 0.93837 D67 -0.10965 0.00000 0.00000 0.00002 0.00002 -0.10963 D68 3.00062 0.00000 0.00000 0.00002 0.00002 3.00064 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 0.00000 0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14084 -0.00000 0.00000 -0.00001 -0.00001 -3.14084 D88 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11639 -0.00000 0.00000 0.00004 0.00004 -3.11635 D90 0.02557 0.00000 0.00000 0.00004 0.00004 0.02561 D91 0.02445 0.00000 0.00000 0.00004 0.00004 0.02449 D92 -3.11678 0.00000 0.00000 0.00004 0.00004 -3.11674 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 0.00000 0.00000 0.00167 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 0.00000 -0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00258 0.00000 0.00000 0.00001 0.00001 0.00258 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13938 -0.00000 0.00000 0.00001 0.00001 -3.13937 D105 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13947 0.00000 0.00000 -0.00000 -0.00000 3.13947 D112 -0.00127 0.00000 0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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 0.000041 0.000004 NO Predicted change in Energy=-4.407142D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715075 2.562903 2 9 0 -3.569142 -1.141867 1.732326 3 9 0 -7.010477 -1.112015 -1.437599 4 8 0 -0.873476 0.289504 -1.258835 5 7 0 -2.130139 2.040756 0.730016 6 7 0 1.550127 -1.017932 0.230152 7 7 0 -1.822753 2.742853 -0.383067 8 7 0 -3.484035 3.761751 0.749999 9 7 0 8.660218 0.931314 -1.670409 10 6 0 -1.561188 -0.210105 -0.138950 11 6 0 -0.886815 -1.562564 0.256366 12 6 0 -1.437727 0.801624 1.025167 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805417 -2.514213 -0.940374 15 6 0 0.478303 -1.383672 0.866438 16 6 0 -3.968968 -0.907064 0.462178 17 6 0 -3.519364 -0.243098 -1.770073 18 6 0 2.652037 -0.968870 1.055485 19 6 0 -5.304216 -1.134337 0.171278 20 6 0 -4.851060 -0.457129 -2.113399 21 6 0 -3.121509 2.659980 1.389417 22 6 0 2.404126 -1.316530 2.361228 23 6 0 -5.722508 -0.899721 -1.130300 24 6 0 3.948659 -0.565588 0.491683 25 6 0 -2.664969 3.762541 -0.327591 26 6 0 5.114085 -0.524645 1.273145 27 6 0 4.033007 -0.209892 -0.863074 28 6 0 6.325900 -0.140944 0.723250 29 6 0 5.239879 0.175447 -1.424850 30 6 0 6.396321 0.212383 -0.632977 31 6 0 7.644062 0.608608 -1.204810 32 1 0 -1.527247 -2.012064 1.021196 33 1 0 -0.379671 1.026508 1.181807 34 1 0 -1.858852 0.401630 1.947322 35 1 0 -0.152160 -2.101199 -1.710364 36 1 0 -1.796924 -2.678417 -1.369962 37 1 0 -0.404168 -3.480225 -0.623009 38 1 0 -1.071866 1.244816 -1.315738 39 1 0 -2.815579 0.094650 -2.522322 40 1 0 -5.989144 -1.481684 0.935521 41 1 0 -5.210975 -0.287009 -3.121819 42 1 0 -3.534941 2.283573 2.314764 43 1 0 3.087243 -1.361472 3.197301 44 1 0 -2.679207 4.528678 -1.090776 45 1 0 5.081691 -0.795804 2.323084 46 1 0 3.134162 -0.240006 -1.468315 47 1 0 7.219924 -0.113519 1.336933 48 1 0 5.293113 0.448612 -2.473413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611320 4.273463 6.297539 0.000000 5 N 5.076323 3.633792 6.201308 2.932851 0.000000 6 N 2.562360 5.336553 8.722051 3.130547 4.811422 7 N 5.931119 4.755608 6.548627 2.772547 1.351436 8 N 7.156901 5.001768 6.401170 4.786119 2.189809 9 N 9.352730 12.862112 15.805065 9.564133 11.109667 10 C 3.861742 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090360 6.369596 2.392942 3.841108 12 C 3.672972 2.969875 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139038 2.420101 2.919232 14 C 3.916029 4.082258 6.380922 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023841 4.306888 16 C 5.229521 1.352136 3.591926 3.738413 3.484634 17 C 6.259465 3.616222 3.612953 2.746953 3.660107 18 C 2.538015 6.260280 9.979987 4.401003 5.659768 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405261 4.111178 2.355560 4.136292 4.661315 21 C 5.959670 3.843436 6.110977 4.205478 1.342037 22 C 1.712012 6.008823 10.154195 5.140708 5.872970 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641245 11.141067 5.200816 6.618278 25 C 7.073251 5.395740 6.623960 4.017294 2.090245 26 C 4.702504 8.717238 12.437771 6.551691 7.704223 27 C 4.977126 8.086863 11.095154 4.947686 6.751868 28 C 6.077595 9.996597 13.545154 7.479637 8.732952 29 C 6.294649 9.449969 12.317830 6.116672 7.901897 30 C 6.767109 10.331462 13.496061 7.297095 8.826166 31 C 8.191692 11.722921 14.757040 8.523685 10.066260 32 H 2.767190 2.330725 6.076312 3.305023 4.107750 33 H 3.271551 3.895850 7.443262 2.596874 2.072909 34 H 3.416555 2.313806 6.347287 3.356036 2.059651 35 H 4.384785 4.944512 6.934652 2.537644 5.198427 36 H 4.784293 3.889207 5.444201 3.110251 5.176054 37 H 3.821145 4.586129 7.065076 3.851673 5.940613 38 H 5.208564 4.606879 6.390352 0.977352 2.436918 39 H 6.469778 4.494315 4.497759 2.325109 3.851605 40 H 6.938148 2.570366 2.609881 5.841435 5.228932 41 H 8.360949 5.195106 2.599123 4.755731 5.454052 42 H 5.867159 3.474772 6.139185 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186288 6.699530 44 H 8.006432 6.396637 7.120224 4.610803 3.131536 45 H 4.433273 8.677884 12.667409 7.033638 7.911664 46 H 4.909589 7.482763 10.182094 4.047892 6.143891 47 H 6.775667 10.845173 14.532699 8.509028 9.614204 48 H 7.118504 9.937677 12.445352 6.287077 8.240239 6 7 8 9 10 6 N 0.000000 7 N 5.088797 0.000000 8 N 6.961207 2.254296 0.000000 9 N 7.613481 10.715951 12.702466 0.000000 10 C 3.235599 2.974554 4.501468 10.398334 0.000000 11 C 2.497198 4.452131 5.944541 10.053742 1.562114 12 C 3.587493 2.428937 3.609079 10.452342 1.547258 13 C 4.676021 3.424876 4.416611 11.840950 1.535096 14 C 3.026148 5.383522 7.029942 10.099647 2.553896 15 C 1.299012 4.887159 6.495311 8.873471 2.558826 16 C 5.525082 4.317704 4.702748 12.939239 2.577695 17 C 5.504634 3.703806 4.731895 12.236478 2.548745 18 C 1.377602 5.989162 7.753933 6.865816 4.444510 19 C 6.855584 5.240275 5.255440 14.236016 3.867907 20 C 6.839731 4.733347 5.278897 13.589652 3.844831 21 C 6.057649 2.198939 1.324455 12.294711 3.606646 22 C 2.315159 6.471186 7.940746 7.774676 4.816512 23 C 7.399731 5.388394 5.502328 14.508867 4.333005 24 C 2.454785 6.709706 8.604507 5.395753 5.557201 25 C 6.397736 1.323696 1.353540 11.750697 4.127449 26 C 3.746060 7.844699 9.621567 4.833155 6.830243 27 C 2.830683 6.575639 8.653432 4.833759 5.640867 28 C 4.880601 8.714400 10.557774 3.511179 7.934377 29 C 4.216332 7.586676 9.679784 3.511461 6.932294 30 C 5.073881 8.603424 10.589243 2.591980 7.984016 31 C 6.468446 9.739140 11.730223 1.163398 9.302848 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968080 2.734439 4.159939 9.479652 2.160924 34 H 4.072464 3.303534 3.919849 11.136399 2.194391 35 H 2.799437 5.293150 7.178368 9.319643 2.833891 36 H 4.064520 5.510426 6.986869 11.066718 2.768307 37 H 3.257305 6.387226 7.988551 10.135178 3.502384 38 H 3.792710 1.917764 4.052258 9.743589 1.934182 39 H 5.279520 3.546138 4.960096 11.537750 2.710504 40 H 7.586383 6.078174 5.814086 15.073727 4.730559 41 H 7.581719 5.306682 5.862231 14.000033 4.714273 42 H 6.411197 3.228129 2.153159 12.900857 4.016820 43 H 3.359273 7.332978 8.684376 7.746581 5.836448 44 H 7.099084 2.103221 2.150437 11.910482 4.961049 45 H 4.111162 8.216854 9.829424 5.633541 7.108622 46 H 2.449312 5.886104 8.045838 5.652445 4.880002 47 H 5.847181 9.637804 11.398989 3.494313 8.904802 48 H 4.844581 7.763287 9.919960 3.495028 7.270837 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815512 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456651 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835186 5.829489 20 C 4.749001 4.804779 2.442769 4.687730 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439051 22 C 3.914240 4.586009 6.197328 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178846 6.532323 24 C 4.942787 5.582744 7.054372 5.333776 3.585118 25 C 5.644429 3.478952 4.239365 6.575035 6.147306 26 C 6.174295 6.689300 8.338096 6.625598 4.732210 27 C 5.223745 5.875164 7.086094 5.359684 4.123699 28 C 7.366291 7.826462 9.445889 7.697775 5.979905 29 C 6.586619 7.140385 8.356261 6.634349 5.509397 30 C 7.548870 8.029256 9.459564 7.706740 6.310196 31 C 8.923278 9.353553 10.760028 9.011972 7.720579 32 H 1.094152 2.815114 2.634549 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133354 35 H 2.167457 4.190727 3.543058 1.090968 2.748134 36 H 2.172181 4.239853 2.696469 1.092976 3.443038 37 H 2.164179 4.703080 4.011845 1.093115 2.718960 38 H 3.222908 2.410417 2.733129 3.787109 3.751515 39 H 3.766642 3.870784 2.131077 3.653694 4.951645 40 H 5.147966 5.092830 3.427755 5.608576 6.468559 41 H 5.633608 5.711394 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943459 6.408196 5.626052 43 H 4.947997 5.465574 7.199425 5.796720 3.498568 44 H 6.490816 4.461997 5.036972 7.289446 6.982581 45 H 6.362571 6.836606 8.595477 6.947023 4.864009 46 H 4.570770 5.310802 6.255359 4.579413 3.716535 47 H 8.305816 8.711464 10.422780 8.680758 6.876344 48 H 7.048974 7.594004 8.615152 6.951303 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647822 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309121 6.827437 4.543667 4.997743 22 C 6.662611 7.301208 1.373788 8.015461 8.567297 23 C 2.368743 2.386275 8.655371 1.387126 1.386287 24 C 7.925042 7.809667 1.470285 9.275874 9.177868 25 C 4.912165 4.342337 7.250497 5.585150 5.076782 26 C 9.127200 9.158432 2.511253 10.494133 10.525082 27 C 8.140881 7.606711 2.482739 9.439715 8.975025 28 C 10.326636 10.156590 3.780623 11.685509 11.535640 29 C 9.462323 8.776029 3.762771 10.744352 10.134165 30 C 10.482926 9.991058 4.273865 11.805212 11.364131 31 C 11.829564 11.210129 5.702428 13.137327 12.573361 32 H 2.737796 3.858620 4.307650 3.969667 4.826099 33 H 4.140003 4.492568 3.631631 5.471888 5.749164 34 H 2.893255 4.122135 4.798100 4.169419 5.116662 35 H 4.551255 3.846318 4.098245 5.569478 4.994503 36 H 3.348462 3.009595 5.347766 4.130460 3.848969 37 H 4.528420 4.636722 4.297050 5.490406 5.579894 38 H 4.023030 2.900096 4.938679 5.077831 4.220804 39 H 3.352757 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657215 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803145 7.102314 4.405334 5.371429 43 H 7.581391 8.341031 2.220567 8.923283 9.593644 44 H 5.798486 4.892561 7.953089 6.368138 5.533622 45 H 9.240659 9.541360 2.745902 10.611877 10.883778 46 H 7.390956 6.660366 2.670815 8.642587 8.014178 47 H 11.251054 11.180455 4.655795 12.619624 12.559120 48 H 9.810285 8.867519 4.630082 11.036462 10.190889 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822882 2.538640 9.811929 0.000000 25 C 2.090977 7.663057 5.632901 7.946319 0.000000 26 C 8.830649 3.025704 11.106259 1.403773 9.025298 27 C 8.031001 3.778098 9.783524 1.403212 7.805758 28 C 9.876361 4.409681 12.213744 2.425948 9.857850 29 C 9.165468 4.960027 11.018923 2.426825 8.749734 30 C 10.033439 5.219239 12.179906 2.803774 9.736727 31 C 11.262134 6.624176 13.451610 4.232355 10.816327 32 H 4.950278 4.211312 4.844219 5.688429 6.038187 33 H 3.198282 3.824969 6.132056 4.663205 3.871272 34 H 2.646829 4.614800 5.108142 6.064782 4.137726 35 H 6.410499 4.871156 5.727897 4.901411 6.527612 36 H 6.153631 5.781465 4.316411 6.398554 6.582247 37 H 7.009702 4.633979 5.933050 5.355815 7.593165 38 H 3.677171 5.671251 5.124637 5.634714 3.139005 39 H 4.687880 7.286001 3.372942 7.434719 4.277026 40 H 5.057937 8.515098 2.162728 9.989802 6.336204 41 H 5.779434 9.439994 2.145514 9.850579 5.539739 42 H 1.081145 6.945172 5.175643 8.212527 3.150593 43 H 7.615058 1.080595 9.826141 2.948870 8.471618 44 H 3.136721 8.480747 6.223404 8.507898 1.081489 45 H 8.950233 2.727996 11.343165 2.165823 9.370984 46 H 7.463911 4.044411 8.887637 2.147325 7.138036 47 H 10.707020 5.068365 13.198936 3.408810 10.747353 48 H 9.519321 5.902179 11.178813 3.409979 8.883566 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141232 8.078477 7.520794 8.394485 33 H 5.709271 5.018162 6.821870 6.252864 7.061891 34 H 7.066424 6.556393 8.293546 7.862231 8.651106 35 H 6.254613 4.670178 7.192381 5.859924 7.028230 36 H 7.706283 6.351271 8.763594 7.593691 8.719469 37 H 6.540793 5.517357 7.632629 6.772160 7.738353 38 H 6.935366 5.327364 7.797740 6.402622 7.570065 39 H 8.812983 7.053295 9.703395 8.130275 9.404391 40 H 11.149512 10.261379 12.389631 11.593463 12.598801 41 H 11.224039 9.516253 12.161636 10.597826 11.881626 42 H 9.152962 8.578453 10.278492 9.768642 10.564514 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584341 8.219472 10.304757 9.042906 10.060079 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393629 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381579 3.252021 0.000000 34 H 10.014197 2.606451 1.778893 0.000000 35 H 8.269203 3.059449 4.266024 4.749275 0.000000 36 H 9.998201 2.496876 4.716630 4.527129 1.776036 37 H 9.046052 2.473907 4.854750 4.877654 1.774137 38 H 8.739820 4.034340 2.600870 3.460905 3.492478 39 H 10.554813 4.319092 4.530185 4.581188 3.546100 40 H 13.957601 4.494125 6.149623 4.650798 6.438547 41 H 13.028009 5.806052 6.602123 6.116138 5.556537 42 H 11.839046 4.914941 3.580437 2.546762 6.846246 43 H 6.635088 5.143172 4.667349 5.397669 5.926727 44 H 11.043090 6.969127 4.766309 5.189946 7.122157 45 H 4.580847 6.844872 5.869396 7.053097 6.735426 46 H 4.596605 5.573741 4.579763 6.083458 3.784513 47 H 2.676157 8.956404 7.686193 9.113843 8.220980 48 H 2.676175 8.048884 6.773114 8.408074 6.060922 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822002 0.000000 39 H 3.171039 4.711902 2.412315 0.000000 40 H 4.931747 6.133118 6.056533 4.951063 0.000000 41 H 4.521458 6.288567 4.768715 2.498596 4.300559 42 H 6.420222 7.187045 4.508469 5.357823 4.701338 43 H 6.815374 5.592301 6.667716 8.347315 9.354725 44 H 7.266263 8.338893 3.663046 4.661387 7.154440 45 H 8.031075 6.780873 7.434475 9.307940 11.178513 46 H 5.501921 4.871688 4.463031 6.051639 9.516034 47 H 9.757537 8.561709 8.811102 10.753999 13.285800 48 H 7.827167 7.163712 6.518213 8.116561 11.943039 41 42 43 44 45 41 H 0.000000 42 H 6.242869 0.000000 43 H 10.485522 7.610422 0.000000 44 H 5.807394 4.167791 9.291577 0.000000 45 H 11.655249 9.150354 2.249902 10.011798 0.000000 46 H 8.507502 8.071993 4.798735 7.528489 4.298429 47 H 13.207491 11.062067 4.700788 11.199847 2.451540 48 H 10.549760 10.209224 6.348170 9.061816 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3372033272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3128. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3364 2815. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000003336 -0.000002151 2 9 0.000000316 -0.000002326 -0.000000768 3 9 -0.000000124 0.000001404 -0.000000188 4 8 -0.000000179 0.000001418 0.000000551 5 7 -0.000000164 -0.000001134 0.000003038 6 7 0.000000167 -0.000000304 -0.000001463 7 7 0.000000131 0.000000403 0.000003738 8 7 0.000000002 -0.000001094 0.000005527 9 7 -0.000000221 0.000002456 -0.000000088 10 6 -0.000000003 0.000000207 0.000000104 11 6 0.000000097 -0.000000432 -0.000001599 12 6 0.000000141 -0.000001325 0.000001324 13 6 -0.000000134 0.000000381 -0.000000027 14 6 0.000000005 0.000001061 -0.000002924 15 6 0.000000147 -0.000000915 -0.000001555 16 6 0.000000033 -0.000000805 -0.000000455 17 6 -0.000000261 0.000001984 0.000000348 18 6 0.000000087 -0.000001329 -0.000001553 19 6 0.000000239 -0.000000497 -0.000000339 20 6 -0.000000255 0.000002354 0.000000279 21 6 0.000000008 -0.000001796 0.000003760 22 6 0.000000405 -0.000002646 -0.000001724 23 6 -0.000000250 0.000001096 -0.000000232 24 6 0.000000161 -0.000000417 -0.000001212 25 6 -0.000000460 0.000000120 0.000005095 26 6 0.000000331 -0.000001330 -0.000001202 27 6 -0.000000152 0.000001253 -0.000000835 28 6 0.000000133 -0.000000637 -0.000000880 29 6 -0.000000251 0.000001973 -0.000000478 30 6 -0.000000074 0.000001080 -0.000000672 31 6 -0.000000359 0.000001800 -0.000000175 32 1 0.000000264 -0.000001328 -0.000002162 33 1 0.000000109 -0.000001491 0.000001449 34 1 0.000000287 -0.000002490 0.000000844 35 1 -0.000000158 0.000002073 -0.000002441 36 1 -0.000000050 0.000001597 -0.000002886 37 1 0.000000052 0.000000739 -0.000004095 38 1 -0.000000244 0.000001564 0.000001817 39 1 -0.000000376 0.000002947 0.000000691 40 1 0.000000180 -0.000001475 -0.000000826 41 1 -0.000000486 0.000003568 0.000000523 42 1 0.000000257 -0.000003029 0.000003372 43 1 0.000000540 -0.000003782 -0.000002047 44 1 -0.000000354 0.000001186 0.000006073 45 1 0.000000372 -0.000002617 -0.000001672 46 1 -0.000000185 0.000001925 -0.000000639 47 1 0.000000205 -0.000001314 -0.000001109 48 1 -0.000000400 0.000003263 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006073 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000043 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= 2.46D-11 DEPred=-4.41D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 9.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.52246856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23938 0.76062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 0.00000 0.00000 1.94721 A22 1.89194 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 0.00000 1.87696 A24 1.89611 0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 -0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 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 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.401200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715059 2.562902 2 9 0 -3.569143 -1.141884 1.732318 3 9 0 -7.010473 -1.112020 -1.437613 4 8 0 -0.873477 0.289519 -1.258828 5 7 0 -2.130150 2.040754 0.730033 6 7 0 1.550130 -1.017930 0.230147 7 7 0 -1.822762 2.742860 -0.383044 8 7 0 -3.484051 3.761746 0.750024 9 7 0 8.660232 0.931277 -1.670418 10 6 0 -1.561190 -0.210099 -0.138947 11 6 0 -0.886813 -1.562559 0.256362 12 6 0 -1.437736 0.801622 1.025177 13 6 0 -3.038174 -0.457748 -0.476158 14 6 0 -0.805412 -2.514201 -0.940383 15 6 0 0.478305 -1.383665 0.866435 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519363 -0.243087 -1.770073 18 6 0 2.652039 -0.968862 1.055481 19 6 0 -5.304215 -1.134348 0.171267 20 6 0 -4.851058 -0.457121 -2.113404 21 6 0 -3.121525 2.659971 1.389434 22 6 0 2.404126 -1.316513 2.361226 23 6 0 -5.722506 -0.899724 -1.130310 24 6 0 3.948662 -0.565586 0.491679 25 6 0 -2.664982 3.762546 -0.327564 26 6 0 5.114080 -0.524602 1.273153 27 6 0 4.033022 -0.209941 -0.863091 28 6 0 6.325897 -0.140911 0.723256 29 6 0 5.239896 0.175388 -1.424868 30 6 0 6.396329 0.212365 -0.632984 31 6 0 7.644073 0.608580 -1.204818 32 1 0 -1.527244 -2.012064 1.021190 33 1 0 -0.379681 1.026509 1.181822 34 1 0 -1.858862 0.401621 1.947328 35 1 0 -0.152155 -2.101181 -1.710371 36 1 0 -1.796919 -2.678404 -1.369973 37 1 0 -0.404161 -3.480214 -0.623023 38 1 0 -1.071868 1.244831 -1.315724 39 1 0 -2.815578 0.094669 -2.522319 40 1 0 -5.989143 -1.481704 0.935506 41 1 0 -5.210972 -0.286993 -3.121823 42 1 0 -3.534959 2.283556 2.314777 43 1 0 3.087241 -1.361451 3.197300 44 1 0 -2.679219 4.528688 -1.090743 45 1 0 5.081676 -0.795718 2.323102 46 1 0 3.134184 -0.240086 -1.468341 47 1 0 7.219914 -0.113453 1.336948 48 1 0 5.293139 0.448514 -2.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076310 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130549 4.811434 7 N 5.931104 4.755611 6.548631 2.772548 1.351436 8 N 7.156888 5.001773 6.401173 4.786120 2.189809 9 N 9.352730 12.862124 15.805070 9.564145 11.109701 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672960 2.969876 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380920 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023839 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484635 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979988 4.401001 5.659774 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661313 21 C 5.959658 3.843440 6.110977 4.205478 1.342037 22 C 1.712012 6.008824 10.154195 5.140702 5.872963 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641251 11.141069 5.200818 6.618292 25 C 7.073236 5.395744 6.623964 4.017294 2.090244 26 C 4.702503 8.717238 12.437769 6.551683 7.704213 27 C 4.977127 8.086877 11.095162 4.947707 6.751915 28 C 6.077595 9.996599 13.545154 7.479634 8.732952 29 C 6.294649 9.449985 12.317838 6.116693 7.901947 30 C 6.767109 10.331471 13.496065 7.297104 8.826193 31 C 8.191692 11.722931 14.757045 8.523695 10.066291 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271535 3.895850 7.443262 2.596875 2.072908 34 H 3.416545 2.313806 6.347285 3.356036 2.059651 35 H 4.384789 4.944509 6.934650 2.537646 5.198429 36 H 4.784298 3.889201 5.444198 3.110252 5.176052 37 H 3.821156 4.586124 7.065073 3.851674 5.940613 38 H 5.208553 4.606881 6.390355 0.977352 2.436919 39 H 6.469774 4.494314 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867148 3.474775 6.139183 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186281 6.699521 44 H 8.006416 6.396642 7.120230 4.610803 3.131536 45 H 4.433272 8.677876 12.667403 7.033620 7.911630 46 H 4.909590 7.482784 10.182106 4.047929 6.143964 47 H 6.775666 10.845171 14.532695 8.509020 9.614190 48 H 7.118505 9.937697 12.445364 6.287108 8.240310 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613482 10.715984 12.702508 0.000000 10 C 3.235604 2.974554 4.501469 10.398346 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609079 10.452368 1.547258 13 C 4.676024 3.424878 4.416613 11.840960 1.535096 14 C 3.026143 5.383523 7.029943 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525085 4.317708 4.702752 12.939249 2.577695 17 C 5.504636 3.703807 4.731895 12.236486 2.548745 18 C 1.377602 5.989163 7.753938 6.865817 4.444511 19 C 6.855586 5.240278 5.255444 14.236024 3.867907 20 C 6.839732 4.733349 5.278898 13.589658 3.844831 21 C 6.057661 2.198939 1.324455 12.294749 3.606646 22 C 2.315159 6.471176 7.940738 7.774675 4.816508 23 C 7.399733 5.388397 5.502331 14.508874 4.333005 24 C 2.454786 6.709717 8.604521 5.395753 5.557206 25 C 6.397746 1.323696 1.353540 11.750736 4.127450 26 C 3.746061 7.844684 9.621554 4.833155 6.830239 27 C 2.830684 6.575689 8.653486 4.833759 5.640886 28 C 4.880602 8.714395 10.557771 3.511179 7.934377 29 C 4.216333 7.586729 9.679844 3.511461 6.932314 30 C 5.073881 8.603449 10.589274 2.591980 7.984026 31 C 6.468447 9.739170 11.730260 1.163398 9.302859 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968094 2.734438 4.159938 9.479681 2.160925 34 H 4.072475 3.303534 3.919849 11.136424 2.194391 35 H 2.799431 5.293152 7.178370 9.319633 2.833892 36 H 4.064516 5.510427 6.986869 11.066709 2.768306 37 H 3.257299 6.387227 7.988552 10.135162 3.502384 38 H 3.792713 1.917765 4.052259 9.743608 1.934182 39 H 5.279521 3.546138 4.960095 11.537757 2.710504 40 H 7.586386 6.078178 5.814092 15.073735 4.730559 41 H 7.581719 5.306684 5.862231 14.000037 4.714273 42 H 6.411210 3.228129 2.153158 12.900895 4.016819 43 H 3.359273 7.332965 8.684365 7.746580 5.836444 44 H 7.099092 2.103221 2.150437 11.910522 4.961049 45 H 4.111163 8.216814 9.829381 5.633541 7.108608 46 H 2.449312 5.886183 8.045921 5.652444 4.880034 47 H 5.847182 9.637784 11.398970 3.494314 8.904796 48 H 4.844581 7.763365 9.920046 3.495027 7.270864 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909944 2.534026 3.634220 6.128987 5.439052 22 C 3.914240 4.586004 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942788 5.582756 7.054376 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689294 8.338093 6.625604 4.732210 27 C 5.223746 5.875203 7.086108 5.359667 4.123700 28 C 7.366292 7.826463 9.445888 7.697777 5.979906 29 C 6.586619 7.140424 8.356276 6.634332 5.509398 30 C 7.548871 8.029278 9.459571 7.706733 6.310196 31 C 8.923278 9.353577 10.760037 9.011963 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626054 43 H 4.947997 5.465567 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362572 6.836581 8.595466 6.947037 4.864009 46 H 4.570771 5.310861 6.255382 4.579384 3.716536 47 H 8.305816 8.711456 10.422776 8.680765 6.876344 48 H 7.048975 7.594057 8.615174 6.951279 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309120 6.827443 4.543668 4.997742 22 C 6.662611 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275877 9.177870 25 C 4.912168 4.342338 7.250499 5.585154 5.076784 26 C 9.127198 9.158428 2.511253 10.494132 10.525079 27 C 8.140895 7.606723 2.482740 9.439726 8.975035 28 C 10.326637 10.156588 3.780624 11.685509 11.535638 29 C 9.462337 8.776042 3.762771 10.744363 10.134175 30 C 10.482934 9.991064 4.273865 11.805219 11.364135 31 C 11.829572 11.210136 5.702428 13.137335 12.573366 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631638 5.471888 5.749163 34 H 2.893254 4.122133 4.798108 4.169418 5.116660 35 H 4.551252 3.846318 4.098242 5.569475 4.994503 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297048 5.490402 5.579894 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803142 7.102322 4.405334 5.371425 43 H 7.581391 8.341029 2.220567 8.923284 9.593643 44 H 5.798490 4.892563 7.953090 6.368144 5.533625 45 H 9.240651 9.541350 2.745902 10.611870 10.883769 46 H 7.390976 6.660386 2.670816 8.642604 8.014193 47 H 11.251051 11.180449 4.655795 12.619621 12.559116 48 H 9.810304 8.867538 4.630082 11.036478 10.190904 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822898 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632904 7.946331 0.000000 26 C 8.830640 3.025703 11.106257 1.403773 9.025282 27 C 8.031052 3.778099 9.783534 1.403212 7.805811 28 C 9.876361 4.409680 12.213743 2.425948 9.857845 29 C 9.165523 4.960027 11.018933 2.426825 8.749793 30 C 10.033469 5.219238 12.179911 2.803774 9.736756 31 C 11.262169 6.624175 13.451615 4.232355 10.816362 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824961 6.132056 4.663220 3.871271 34 H 2.646829 4.614798 5.108140 6.064795 4.137726 35 H 6.410500 4.871158 5.727895 4.901406 6.527614 36 H 6.153630 5.781468 4.316408 6.398550 6.582248 37 H 7.009701 4.633986 5.933048 5.355809 7.593166 38 H 3.677172 5.671242 5.124639 5.634718 3.139006 39 H 4.687877 7.285997 3.372942 7.434720 4.277025 40 H 5.057940 8.515100 2.162728 9.989806 6.336209 41 H 5.779432 9.439993 2.145514 9.850580 5.539740 42 H 1.081145 6.945169 5.175641 8.212544 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471605 44 H 3.136721 8.480735 6.223409 8.507908 1.081489 45 H 8.950197 2.727994 11.343157 2.165823 9.370939 46 H 7.463987 4.044412 8.887651 2.147325 7.138120 47 H 10.707006 5.068364 13.198932 3.408810 10.747331 48 H 9.519397 5.902180 11.178828 3.409979 8.883653 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709264 5.018209 6.821872 6.252910 7.061917 34 H 7.066422 6.556429 8.293550 7.862268 8.651127 35 H 6.254618 4.670159 7.192382 5.859906 7.028222 36 H 7.706288 6.351256 8.763596 7.593675 8.719461 37 H 6.540803 5.517329 7.632634 6.772132 7.738340 38 H 6.935353 5.327395 7.797734 6.402655 7.570079 39 H 8.812977 7.053307 9.703392 8.130287 9.404396 40 H 11.149511 10.261390 12.389632 11.593474 12.598808 41 H 11.224035 9.516261 12.161633 10.597835 11.881630 42 H 9.152955 8.578502 10.278495 9.768694 10.564545 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584323 8.219526 10.304749 9.042966 10.060107 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381607 3.252019 0.000000 34 H 10.014221 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266028 4.749276 0.000000 36 H 9.998193 2.496876 4.716630 4.527126 1.776036 37 H 9.046037 2.473906 4.854752 4.877653 1.774137 38 H 8.739837 4.034339 2.600869 3.460905 3.492480 39 H 10.554819 4.319095 4.530185 4.581186 3.546102 40 H 13.957609 4.494126 6.149623 4.650797 6.438543 41 H 13.028014 5.806056 6.602123 6.116136 5.556537 42 H 11.839081 4.914940 3.580437 2.546762 6.846246 43 H 6.635087 5.143173 4.667340 5.397666 5.926730 44 H 11.043125 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844873 5.869366 7.053077 6.735438 46 H 4.596605 5.573740 4.579833 6.083509 3.784479 47 H 2.676157 8.956405 7.686184 9.113837 8.220986 48 H 2.676175 8.048883 6.773176 8.408122 6.060896 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711904 2.412315 0.000000 40 H 4.931741 6.133113 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420219 7.187044 4.508470 5.357819 4.701339 43 H 6.815377 5.592309 6.667705 8.347311 9.354727 44 H 7.266265 8.338894 3.663047 4.661387 7.154446 45 H 8.031088 6.780898 7.434447 9.307927 11.178507 46 H 5.501895 4.871640 4.463087 6.051660 9.516049 47 H 9.757543 8.561722 8.811087 10.753992 13.285799 48 H 7.827144 7.163671 6.518263 8.116581 11.943055 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485520 7.610418 0.000000 44 H 5.807396 4.167790 9.291562 0.000000 45 H 11.655240 9.150322 2.249899 10.011749 0.000000 46 H 8.507516 8.072064 4.798736 7.528575 4.298429 47 H 13.207486 11.062056 4.700786 11.199821 2.451540 48 H 10.549774 10.209296 6.348170 9.061907 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366771924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 926. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000455 -0.000003136 -0.000002102 2 9 0.000000312 -0.000002332 -0.000000760 3 9 -0.000000156 0.000001407 -0.000000202 4 8 -0.000000203 0.000001490 0.000000611 5 7 0.000000062 -0.000001056 0.000002910 6 7 0.000000092 -0.000000223 -0.000001367 7 7 -0.000000221 0.000000359 0.000003786 8 7 -0.000000072 -0.000001093 0.000005211 9 7 -0.000000289 0.000002458 -0.000000037 10 6 -0.000000012 0.000000085 0.000000082 11 6 0.000000127 -0.000000396 -0.000001664 12 6 0.000000111 -0.000001341 0.000001310 13 6 -0.000000045 0.000000412 0.000000018 14 6 -0.000000024 0.000001090 -0.000002854 15 6 0.000000184 -0.000001073 -0.000001661 16 6 0.000000113 -0.000000787 -0.000000400 17 6 -0.000000267 0.000001985 0.000000330 18 6 0.000000214 -0.000001192 -0.000001481 19 6 0.000000078 -0.000000490 -0.000000487 20 6 -0.000000295 0.000002341 0.000000284 21 6 0.000000075 -0.000001871 0.000003857 22 6 0.000000422 -0.000002816 -0.000001871 23 6 -0.000000132 0.000001090 -0.000000144 24 6 0.000000092 -0.000000441 -0.000001172 25 6 -0.000000235 0.000000252 0.000005180 26 6 0.000000217 -0.000001351 -0.000001297 27 6 -0.000000133 0.000001232 -0.000000720 28 6 0.000000119 -0.000000617 -0.000001015 29 6 -0.000000220 0.000001993 -0.000000453 30 6 -0.000000099 0.000001059 -0.000000572 31 6 -0.000000219 0.000001820 -0.000000278 32 1 0.000000244 -0.000001353 -0.000002135 33 1 0.000000126 -0.000001501 0.000001435 34 1 0.000000268 -0.000002516 0.000000897 35 1 -0.000000152 0.000002076 -0.000002453 36 1 -0.000000078 0.000001575 -0.000002913 37 1 0.000000073 0.000000721 -0.000004108 38 1 -0.000000261 0.000001537 0.000001809 39 1 -0.000000383 0.000002946 0.000000657 40 1 0.000000208 -0.000001465 -0.000000811 41 1 -0.000000454 0.000003565 0.000000547 42 1 0.000000224 -0.000003058 0.000003480 43 1 0.000000544 -0.000003811 -0.000002028 44 1 -0.000000382 0.000001182 0.000006098 45 1 0.000000377 -0.000002648 -0.000001631 46 1 -0.000000214 0.000001941 -0.000000653 47 1 0.000000204 -0.000001328 -0.000001109 48 1 -0.000000395 0.000003282 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 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= 2.32D-11 DEPred=-1.40D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.93380973D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62810 0.37190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.226052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715050 2.562906 2 9 0 -3.569145 -1.141885 1.732318 3 9 0 -7.010471 -1.112026 -1.437618 4 8 0 -0.873476 0.289520 -1.258825 5 7 0 -2.130154 2.040755 0.730032 6 7 0 1.550130 -1.017928 0.230149 7 7 0 -1.822763 2.742862 -0.383044 8 7 0 -3.484057 3.761746 0.750019 9 7 0 8.660232 0.931271 -1.670424 10 6 0 -1.561191 -0.210098 -0.138945 11 6 0 -0.886812 -1.562556 0.256366 12 6 0 -1.437739 0.801625 1.025179 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805410 -2.514201 -0.940377 15 6 0 0.478306 -1.383661 0.866439 16 6 0 -3.968969 -0.907074 0.462170 17 6 0 -3.519361 -0.243088 -1.770074 18 6 0 2.652040 -0.968859 1.055483 19 6 0 -5.304214 -1.134352 0.171265 20 6 0 -4.851055 -0.457123 -2.113406 21 6 0 -3.121531 2.659971 1.389430 22 6 0 2.404127 -1.316506 2.361230 23 6 0 -5.722504 -0.899728 -1.130314 24 6 0 3.948663 -0.565586 0.491679 25 6 0 -2.664984 3.762546 -0.327567 26 6 0 5.114085 -0.524618 1.273148 27 6 0 4.033019 -0.209926 -0.863087 28 6 0 6.325902 -0.140929 0.723250 29 6 0 5.239893 0.175401 -1.424866 30 6 0 6.396330 0.212362 -0.632986 31 6 0 7.644073 0.608575 -1.204822 32 1 0 -1.527243 -2.012061 1.021194 33 1 0 -0.379684 1.026512 1.181825 34 1 0 -1.858866 0.401624 1.947329 35 1 0 -0.152154 -2.101181 -1.710365 36 1 0 -1.796917 -2.678405 -1.369967 37 1 0 -0.404159 -3.480212 -0.623016 38 1 0 -1.071867 1.244832 -1.315721 39 1 0 -2.815575 0.094669 -2.522318 40 1 0 -5.989143 -1.481709 0.935502 41 1 0 -5.210968 -0.286996 -3.121826 42 1 0 -3.534968 2.283556 2.314772 43 1 0 3.087242 -1.361441 3.197303 44 1 0 -2.679219 4.528689 -1.090746 45 1 0 5.081684 -0.795747 2.323094 46 1 0 3.134178 -0.240059 -1.468333 47 1 0 7.219922 -0.113484 1.336937 48 1 0 5.293133 0.448539 -2.473436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076309 3.633796 6.201309 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130549 4.811436 7 N 5.931102 4.755614 6.548634 2.772548 1.351436 8 N 7.156887 5.001775 6.401172 4.786119 2.189809 9 N 9.352730 12.862126 15.805068 9.564144 11.109706 10 C 3.861736 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672960 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959659 3.843441 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140700 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641253 11.141068 5.200818 6.618296 25 C 7.073234 5.395746 6.623966 4.017294 2.090244 26 C 4.702503 8.717243 12.437771 6.551686 7.704227 27 C 4.977126 8.086876 11.095158 4.947701 6.751910 28 C 6.077595 9.996604 13.545155 7.479636 8.732965 29 C 6.294649 9.449984 12.317834 6.116688 7.901944 30 C 6.767109 10.331473 13.496064 7.297103 8.826198 31 C 8.191692 11.722933 14.757043 8.523694 10.066296 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271533 3.895850 7.443262 2.596875 2.072908 34 H 3.416546 2.313807 6.347285 3.356036 2.059651 35 H 4.384789 4.944507 6.934647 2.537647 5.198429 36 H 4.784299 3.889198 5.444195 3.110253 5.176052 37 H 3.821157 4.586121 7.065071 3.851675 5.940613 38 H 5.208550 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867150 3.474775 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186279 6.699522 44 H 8.006414 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677884 12.667407 7.033625 7.911650 46 H 4.909590 7.482780 10.182100 4.047918 6.143949 47 H 6.775667 10.845178 14.532698 8.509024 9.614208 48 H 7.118504 9.937695 12.445358 6.287101 8.240300 6 7 8 9 10 6 N 0.000000 7 N 5.088807 0.000000 8 N 6.961220 2.254297 0.000000 9 N 7.613481 10.715987 12.702514 0.000000 10 C 3.235605 2.974555 4.501468 10.398347 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587507 2.428937 3.609079 10.452373 1.547258 13 C 4.676024 3.424880 4.416612 11.840960 1.535097 14 C 3.026142 5.383524 7.029943 10.099635 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702753 12.939249 2.577695 17 C 5.504635 3.703808 4.731893 12.236483 2.548745 18 C 1.377602 5.989164 7.753942 6.865816 4.444512 19 C 6.855586 5.240281 5.255445 14.236024 3.867907 20 C 6.839731 4.733351 5.278896 13.589656 3.844831 21 C 6.057664 2.198939 1.324455 12.294757 3.606645 22 C 2.315159 6.471174 7.940740 7.774675 4.816508 23 C 7.399732 5.388400 5.502330 14.508872 4.333005 24 C 2.454786 6.709719 8.604526 5.395753 5.557207 25 C 6.397747 1.323696 1.353540 11.750740 4.127450 26 C 3.746061 7.844695 9.621570 4.833155 6.830244 27 C 2.830684 6.575680 8.653480 4.833759 5.640883 28 C 4.880602 8.714406 10.557788 3.511179 7.934381 29 C 4.216332 7.586722 9.679839 3.511461 6.932311 30 C 5.073881 8.603452 10.589281 2.591980 7.984027 31 C 6.468446 9.739172 11.730267 1.163398 9.302860 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968099 2.734437 4.159938 9.479688 2.160925 34 H 4.072479 3.303534 3.919849 11.136430 2.194391 35 H 2.799430 5.293153 7.178369 9.319630 2.833892 36 H 4.064515 5.510428 6.986868 11.066706 2.768306 37 H 3.257297 6.387227 7.988552 10.135158 3.502384 38 H 3.792713 1.917765 4.052258 9.743607 1.934183 39 H 5.279520 3.546138 4.960092 11.537754 2.710504 40 H 7.586386 6.078181 5.814093 15.073735 4.730559 41 H 7.581718 5.306685 5.862229 14.000033 4.714273 42 H 6.411214 3.228129 2.153158 12.900905 4.016818 43 H 3.359273 7.332962 8.684366 7.746580 5.836443 44 H 7.099093 2.103221 2.150437 11.910524 4.961049 45 H 4.111162 8.216832 9.829406 5.633541 7.108615 46 H 2.449312 5.886164 8.045903 5.652444 4.880026 47 H 5.847182 9.637800 11.398993 3.494314 8.904802 48 H 4.844581 7.763351 9.920033 3.495027 7.270859 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456660 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582761 7.054376 5.333770 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689305 8.338096 6.625598 4.732210 27 C 5.223746 5.875200 7.086105 5.359669 4.123700 28 C 7.366292 7.826474 9.445891 7.697772 5.979906 29 C 6.586619 7.140423 8.356273 6.634333 5.509398 30 C 7.548870 8.029282 9.459571 7.706731 6.310196 31 C 8.923278 9.353581 10.760036 9.011961 7.720580 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795877 1.092974 3.466915 4.149896 2.577702 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036976 7.289448 6.982579 45 H 6.362571 6.836597 8.595472 6.947029 4.864009 46 H 4.570771 5.310850 6.255375 4.579390 3.716536 47 H 8.305816 8.711470 10.422780 8.680758 6.876344 48 H 7.048974 7.594051 8.615169 6.951282 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309117 6.827448 4.543668 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809668 1.470285 9.275878 9.177869 25 C 4.912170 4.342337 7.250501 5.585157 5.076785 26 C 9.127202 9.158430 2.511254 10.494135 10.525080 27 C 8.140892 7.606718 2.482740 9.439723 8.975030 28 C 10.326641 10.156589 3.780624 11.685512 11.535639 29 C 9.462335 8.776037 3.762771 10.744360 10.134170 30 C 10.482935 9.991062 4.273865 11.805219 11.364133 31 C 11.829573 11.210134 5.702427 13.137335 12.573363 32 H 2.737796 3.858624 4.307650 3.969668 4.826104 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893254 4.122133 4.798112 4.169418 5.116660 35 H 4.551250 3.846317 4.098240 5.569472 4.994501 36 H 3.348454 3.009595 5.347763 4.130452 3.848968 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102328 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798493 4.892564 7.953090 6.368147 5.533627 45 H 9.240657 9.541354 2.745902 10.611876 10.883773 46 H 7.390970 6.660378 2.670816 8.642598 8.014186 47 H 11.251057 11.180452 4.655795 12.619626 12.559118 48 H 9.810300 8.867531 4.630082 11.036473 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822904 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632906 7.946334 0.000000 26 C 8.830657 3.025703 11.106259 1.403773 9.025296 27 C 8.031048 3.778098 9.783530 1.403212 7.805803 28 C 9.876377 4.409680 12.213745 2.425948 9.857858 29 C 9.165520 4.960027 11.018929 2.426825 8.749786 30 C 10.033476 5.219238 12.179910 2.803774 9.736760 31 C 11.262176 6.624175 13.451614 4.232355 10.816366 32 H 4.950276 4.211313 4.844222 5.688429 6.038187 33 H 3.198282 3.824962 6.132056 4.663226 3.871271 34 H 2.646830 4.614802 5.108140 6.064801 4.137726 35 H 6.410500 4.871157 5.727892 4.901404 6.527614 36 H 6.153628 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633985 5.933046 5.355806 7.593166 38 H 3.677171 5.671239 5.124640 5.634717 3.139005 39 H 4.687874 7.285996 3.372942 7.434719 4.277024 40 H 5.057941 8.515102 2.162728 9.989807 6.336212 41 H 5.779429 9.439993 2.145514 9.850578 5.539740 42 H 1.081145 6.945174 5.175637 8.212552 3.150593 43 H 7.615053 1.080595 9.826143 2.948870 8.471603 44 H 3.136721 8.480733 6.223412 8.507910 1.081489 45 H 8.950221 2.727995 11.343162 2.165823 9.370961 46 H 7.463972 4.044411 8.887645 2.147325 7.138100 47 H 10.707028 5.068364 13.198935 3.408810 10.747351 48 H 9.519387 5.902180 11.178821 3.409979 8.883638 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709277 5.018206 6.821884 6.252909 7.061923 34 H 7.066434 6.556427 8.293562 7.862267 8.651133 35 H 6.254612 4.670160 7.192377 5.859907 7.028219 36 H 7.706283 6.351257 8.763591 7.593676 8.719459 37 H 6.540794 5.517332 7.632626 6.772134 7.738337 38 H 6.935359 5.327388 7.797739 6.402649 7.570079 39 H 8.812978 7.053301 9.703392 8.130282 9.404393 40 H 11.149515 10.261388 12.389636 11.593472 12.598808 41 H 11.224036 9.516256 12.161633 10.597829 11.881627 42 H 9.152974 8.578500 10.278513 9.768694 10.564553 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584335 8.219515 10.304762 9.042957 10.060110 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381613 3.252018 0.000000 34 H 10.014227 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527125 1.776036 37 H 9.046034 2.473906 4.854752 4.877653 1.774137 38 H 8.739836 4.034339 2.600869 3.460905 3.492481 39 H 10.554816 4.319096 4.530185 4.581185 3.546102 40 H 13.957609 4.494126 6.149624 4.650798 6.438540 41 H 13.028010 5.806057 6.602123 6.116136 5.556536 42 H 11.839090 4.914939 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667339 5.397668 5.926729 44 H 11.043128 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844872 5.869384 7.053094 6.735430 46 H 4.596605 5.573740 4.579822 6.083501 3.784486 47 H 2.676157 8.956404 7.686200 9.113852 8.220979 48 H 2.676175 8.048883 6.773171 8.408118 6.060899 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412316 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357815 4.701338 43 H 6.815377 5.592309 6.667702 8.347310 9.354730 44 H 7.266266 8.338895 3.663046 4.661386 7.154450 45 H 8.031080 6.780885 7.434456 9.307930 11.178514 46 H 5.501900 4.871651 4.463071 6.051651 9.516044 47 H 9.757537 8.561711 8.811095 10.753994 13.285804 48 H 7.827146 7.163677 6.518252 8.116573 11.943051 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610422 0.000000 44 H 5.807397 4.167790 9.291559 0.000000 45 H 11.655242 9.150348 2.249900 10.011770 0.000000 46 H 8.507509 8.072051 4.798736 7.528553 4.298429 47 H 13.207487 11.062080 4.700787 11.199839 2.451540 48 H 10.549766 10.209289 6.348170 9.061890 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3366098030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3521. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000476 -0.000003090 -0.000002127 2 9 0.000000312 -0.000002330 -0.000000754 3 9 -0.000000169 0.000001407 -0.000000204 4 8 -0.000000211 0.000001498 0.000000599 5 7 0.000000198 -0.000001026 0.000002757 6 7 0.000000067 -0.000000209 -0.000001369 7 7 -0.000000359 0.000000352 0.000003880 8 7 -0.000000097 -0.000000969 0.000005094 9 7 -0.000000243 0.000002469 -0.000000055 10 6 -0.000000005 0.000000048 0.000000118 11 6 0.000000121 -0.000000357 -0.000001681 12 6 0.000000077 -0.000001322 0.000001328 13 6 -0.000000021 0.000000423 -0.000000010 14 6 -0.000000025 0.000001092 -0.000002848 15 6 0.000000163 -0.000001133 -0.000001652 16 6 0.000000131 -0.000000790 -0.000000355 17 6 -0.000000276 0.000001984 0.000000323 18 6 0.000000258 -0.000001175 -0.000001389 19 6 0.000000023 -0.000000492 -0.000000531 20 6 -0.000000317 0.000002335 0.000000295 21 6 0.000000104 -0.000001964 0.000003915 22 6 0.000000413 -0.000002851 -0.000001922 23 6 -0.000000078 0.000001103 -0.000000135 24 6 0.000000056 -0.000000457 -0.000001140 25 6 -0.000000159 0.000000200 0.000005197 26 6 0.000000254 -0.000001326 -0.000001320 27 6 -0.000000091 0.000001241 -0.000000789 28 6 0.000000122 -0.000000550 -0.000001193 29 6 -0.000000053 0.000001984 -0.000000373 30 6 0.000000006 0.000001092 -0.000000592 31 6 -0.000000509 0.000001732 -0.000000157 32 1 0.000000249 -0.000001363 -0.000002132 33 1 0.000000119 -0.000001504 0.000001435 34 1 0.000000268 -0.000002524 0.000000903 35 1 -0.000000152 0.000002076 -0.000002455 36 1 -0.000000090 0.000001570 -0.000002920 37 1 0.000000077 0.000000719 -0.000004111 38 1 -0.000000257 0.000001540 0.000001808 39 1 -0.000000383 0.000002943 0.000000645 40 1 0.000000217 -0.000001465 -0.000000803 41 1 -0.000000445 0.000003567 0.000000552 42 1 0.000000194 -0.000003069 0.000003547 43 1 0.000000540 -0.000003820 -0.000002020 44 1 -0.000000396 0.000001183 0.000006108 45 1 0.000000381 -0.000002628 -0.000001592 46 1 -0.000000230 0.000001916 -0.000000661 47 1 0.000000157 -0.000001314 -0.000001098 48 1 -0.000000416 0.000003253 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001648 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 0.000000035 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= -2.96D-11 DEPred=-2.23D-12 R= 1.33D+01 Trust test= 1.33D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.51250421D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37363 0.62637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 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1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 -0.00000 0.00000 2.10213 A71 2.07104 0.00000 -0.00000 0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A73 2.07391 0.00000 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-3.14031 -0.00000 0.00000 -0.00000 0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 0.00000 0.00000 -0.92395 D31 1.24704 0.00000 0.00000 0.00000 0.00000 1.24704 D32 -2.98836 -0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 -0.00000 0.00000 0.00000 0.00000 -2.99407 D34 -0.82308 0.00000 0.00000 0.00000 0.00000 -0.82308 D35 1.22470 -0.00000 0.00000 0.00000 0.00000 1.22471 D36 1.17225 -0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93994 0.00000 0.00000 0.00000 0.00000 -2.93994 D38 -0.89216 -0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 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0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 -0.00000 -0.00000 -0.00000 -0.00000 3.13916 D87 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14084 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11637 -0.00000 -0.00001 -0.00000 -0.00001 -3.11638 D90 0.02559 -0.00000 -0.00001 -0.00000 -0.00001 0.02558 D91 0.02447 -0.00000 -0.00001 -0.00000 -0.00001 0.02446 D92 -3.11675 -0.00000 -0.00001 -0.00000 -0.00001 -3.11677 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 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3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.241228D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715059 2.562903 2 9 0 -3.569144 -1.141884 1.732319 3 9 0 -7.010473 -1.112021 -1.437613 4 8 0 -0.873477 0.289518 -1.258827 5 7 0 -2.130150 2.040754 0.730031 6 7 0 1.550129 -1.017930 0.230148 7 7 0 -1.822761 2.742860 -0.383046 8 7 0 -3.484050 3.761747 0.750020 9 7 0 8.660230 0.931279 -1.670419 10 6 0 -1.561190 -0.210100 -0.138946 11 6 0 -0.886813 -1.562559 0.256363 12 6 0 -1.437736 0.801623 1.025177 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805412 -2.514202 -0.940381 15 6 0 0.478305 -1.383665 0.866436 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519362 -0.243088 -1.770073 18 6 0 2.652039 -0.968862 1.055482 19 6 0 -5.304215 -1.134348 0.171267 20 6 0 -4.851057 -0.457121 -2.113404 21 6 0 -3.121525 2.659972 1.389432 22 6 0 2.404126 -1.316513 2.361227 23 6 0 -5.722506 -0.899724 -1.130310 24 6 0 3.948662 -0.565587 0.491679 25 6 0 -2.664980 3.762546 -0.327567 26 6 0 5.114081 -0.524608 1.273151 27 6 0 4.033020 -0.209934 -0.863089 28 6 0 6.325898 -0.140917 0.723254 29 6 0 5.239894 0.175395 -1.424866 30 6 0 6.396328 0.212366 -0.632984 31 6 0 7.644071 0.608582 -1.204819 32 1 0 -1.527244 -2.012063 1.021192 33 1 0 -0.379681 1.026509 1.181822 34 1 0 -1.858863 0.401622 1.947328 35 1 0 -0.152155 -2.101183 -1.710369 36 1 0 -1.796919 -2.678405 -1.369970 37 1 0 -0.404162 -3.480215 -0.623020 38 1 0 -1.071867 1.244830 -1.315724 39 1 0 -2.815577 0.094668 -2.522319 40 1 0 -5.989143 -1.481704 0.935506 41 1 0 -5.210971 -0.286994 -3.121824 42 1 0 -3.534960 2.283557 2.314774 43 1 0 3.087242 -1.361452 3.197301 44 1 0 -2.679216 4.528687 -1.090746 45 1 0 5.081679 -0.795731 2.323099 46 1 0 3.134181 -0.240074 -1.468337 47 1 0 7.219916 -0.113464 1.336944 48 1 0 5.293135 0.448527 -2.473438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076311 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130548 4.811433 7 N 5.931105 4.755613 6.548632 2.772547 1.351436 8 N 7.156889 5.001774 6.401173 4.786119 2.189809 9 N 9.352730 12.862123 15.805069 9.564143 11.109698 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672962 2.969876 6.386138 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979988 4.401001 5.659774 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843441 6.110976 4.205478 1.342037 22 C 1.712012 6.008825 10.154196 5.140702 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641251 11.141068 5.200818 6.618292 25 C 7.073237 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717239 12.437769 6.551684 7.704216 27 C 4.977127 8.086876 11.095160 4.947704 6.751910 28 C 6.077595 9.996600 13.545154 7.479634 8.732954 29 C 6.294649 9.449983 12.317836 6.116690 7.901942 30 C 6.767109 10.331471 13.496064 7.297102 8.826191 31 C 8.191692 11.722931 14.757044 8.523693 10.066289 32 H 2.767191 2.330723 6.076315 3.305023 4.107749 33 H 3.271536 3.895850 7.443262 2.596875 2.072908 34 H 3.416547 2.313806 6.347285 3.356036 2.059651 35 H 4.384789 4.944508 6.934649 2.537646 5.198428 36 H 4.784298 3.889200 5.444197 3.110252 5.176052 37 H 3.821155 4.586123 7.065073 3.851674 5.940613 38 H 5.208553 4.606881 6.390355 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938150 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867151 3.474776 6.139182 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186281 6.699523 44 H 8.006417 6.396643 7.120231 4.610803 3.131536 45 H 4.433272 8.677878 12.667404 7.033622 7.911636 46 H 4.909590 7.482781 10.182104 4.047923 6.143955 47 H 6.775666 10.845173 14.532696 8.509020 9.614194 48 H 7.118504 9.937695 12.445361 6.287103 8.240301 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613481 10.715981 12.702504 0.000000 10 C 3.235603 2.974554 4.501469 10.398345 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587504 2.428937 3.609079 10.452366 1.547258 13 C 4.676023 3.424879 4.416612 11.840958 1.535096 14 C 3.026143 5.383523 7.029943 10.099637 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317709 4.702753 12.939248 2.577695 17 C 5.504635 3.703807 4.731894 12.236484 2.548745 18 C 1.377602 5.989163 7.753938 6.865816 4.444511 19 C 6.855586 5.240279 5.255445 14.236023 3.867907 20 C 6.839732 4.733350 5.278897 13.589657 3.844831 21 C 6.057660 2.198939 1.324455 12.294747 3.606646 22 C 2.315159 6.471176 7.940740 7.774675 4.816509 23 C 7.399732 5.388398 5.502331 14.508872 4.333005 24 C 2.454786 6.709716 8.604521 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750732 4.127450 26 C 3.746061 7.844687 9.621558 4.833155 6.830240 27 C 2.830684 6.575682 8.653480 4.833759 5.640884 28 C 4.880602 8.714397 10.557774 3.511179 7.934377 29 C 4.216332 7.586722 9.679837 3.511461 6.932311 30 C 5.073881 8.603446 10.589272 2.591979 7.984025 31 C 6.468446 9.739166 11.730257 1.163398 9.302858 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968094 2.734438 4.159938 9.479680 2.160925 34 H 4.072476 3.303534 3.919849 11.136424 2.194391 35 H 2.799431 5.293152 7.178369 9.319633 2.833892 36 H 4.064516 5.510427 6.986869 11.066709 2.768306 37 H 3.257299 6.387227 7.988552 10.135162 3.502384 38 H 3.792712 1.917765 4.052258 9.743605 1.934182 39 H 5.279521 3.546137 4.960093 11.537755 2.710504 40 H 7.586385 6.078179 5.814093 15.073734 4.730559 41 H 7.581719 5.306684 5.862230 14.000035 4.714273 42 H 6.411210 3.228129 2.153159 12.900894 4.016819 43 H 3.359273 7.332965 8.684367 7.746580 5.836444 44 H 7.099091 2.103221 2.150437 11.910516 4.961049 45 H 4.111163 8.216820 9.829389 5.633541 7.108610 46 H 2.449312 5.886172 8.045910 5.652444 4.880029 47 H 5.847182 9.637788 11.398975 3.494313 8.904797 48 H 4.844581 7.763355 9.920035 3.495027 7.270861 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175762 21 C 4.909944 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586005 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582756 7.054375 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689297 8.338094 6.625602 4.732210 27 C 5.223746 5.875199 7.086106 5.359669 4.123700 28 C 7.366292 7.826465 9.445889 7.697776 5.979906 29 C 6.586619 7.140421 8.356274 6.634334 5.509398 30 C 7.548870 8.029277 9.459570 7.706733 6.310196 31 C 8.923278 9.353575 10.760035 9.011963 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828882 4.236821 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870782 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626055 43 H 4.947997 5.465569 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836586 8.595468 6.947034 4.864009 46 H 4.570771 5.310854 6.255378 4.579387 3.716536 47 H 8.305816 8.711459 10.422777 8.680763 6.876344 48 H 7.048974 7.594051 8.615171 6.951281 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781770 4.309119 6.827444 4.543669 4.997741 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809669 1.470285 9.275877 9.177869 25 C 4.912169 4.342337 7.250499 5.585156 5.076784 26 C 9.127199 9.158429 2.511253 10.494133 10.525079 27 C 8.140893 7.606720 2.482740 9.439724 8.975033 28 C 10.326638 10.156588 3.780623 11.685509 11.535638 29 C 9.462336 8.776039 3.762771 10.744361 10.134172 30 C 10.482933 9.991063 4.273865 11.805218 11.364134 31 C 11.829572 11.210134 5.702427 13.137334 12.573364 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631638 5.471888 5.749163 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551252 3.846318 4.098242 5.569474 4.994502 36 H 3.348457 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297048 5.490401 5.579894 38 H 4.023032 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803141 7.102324 4.405333 5.371424 43 H 7.581392 8.341029 2.220567 8.923284 9.593643 44 H 5.798491 4.892563 7.953089 6.368145 5.533626 45 H 9.240653 9.541351 2.745902 10.611872 10.883770 46 H 7.390973 6.660382 2.670816 8.642601 8.014190 47 H 11.251052 11.180450 4.655795 12.619622 12.559116 48 H 9.810302 8.867535 4.630082 11.036476 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822898 2.538640 9.811931 0.000000 25 C 2.090977 7.663047 5.632905 7.946330 0.000000 26 C 8.830644 3.025703 11.106257 1.403773 9.025285 27 C 8.031047 3.778098 9.783532 1.403212 7.805804 28 C 9.876364 4.409680 12.213743 2.425948 9.857847 29 C 9.165518 4.960027 11.018931 2.426825 8.749785 30 C 10.033467 5.219238 12.179910 2.803774 9.736753 31 C 11.262167 6.624175 13.451614 4.232355 10.816358 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824962 6.132056 4.663220 3.871271 34 H 2.646830 4.614800 5.108140 6.064796 4.137726 35 H 6.410500 4.871158 5.727894 4.901406 6.527614 36 H 6.153629 5.781468 4.316408 6.398550 6.582248 37 H 7.009701 4.633985 5.933048 5.355809 7.593166 38 H 3.677171 5.671242 5.124639 5.634717 3.139005 39 H 4.687876 7.285997 3.372942 7.434719 4.277024 40 H 5.057941 8.515101 2.162728 9.989806 6.336211 41 H 5.779431 9.439993 2.145514 9.850579 5.539740 42 H 1.081145 6.945172 5.175640 8.212545 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471605 44 H 3.136721 8.480735 6.223410 8.507906 1.081489 45 H 8.950205 2.727995 11.343159 2.165823 9.370946 46 H 7.463978 4.044412 8.887648 2.147325 7.138108 47 H 10.707012 5.068364 13.198933 3.408810 10.747335 48 H 9.519388 5.902180 11.178825 3.409979 8.883641 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709267 5.018205 6.821874 6.252907 7.061916 34 H 7.066425 6.556426 8.293553 7.862265 8.651128 35 H 6.254616 4.670160 7.192381 5.859908 7.028222 36 H 7.706287 6.351257 8.763595 7.593677 8.719461 37 H 6.540801 5.517332 7.632632 6.772134 7.738341 38 H 6.935354 5.327391 7.797734 6.402650 7.570077 39 H 8.812977 7.053304 9.703392 8.130285 9.404395 40 H 11.149512 10.261388 12.389633 11.593473 12.598807 41 H 11.224035 9.516259 12.161633 10.597832 11.881628 42 H 9.152960 8.578498 10.278499 9.768690 10.564544 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584325 8.219518 10.304751 9.042958 10.060104 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381606 3.252019 0.000000 34 H 10.014221 2.606449 1.778893 0.000000 35 H 8.269193 3.059450 4.266028 4.749276 0.000000 36 H 9.998193 2.496876 4.716630 4.527126 1.776036 37 H 9.046038 2.473907 4.854752 4.877653 1.774137 38 H 8.739834 4.034339 2.600869 3.460905 3.492480 39 H 10.554817 4.319095 4.530185 4.581186 3.546102 40 H 13.957608 4.494126 6.149623 4.650797 6.438543 41 H 13.028012 5.806056 6.602123 6.116136 5.556537 42 H 11.839080 4.914940 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667340 5.397668 5.926729 44 H 11.043120 6.969128 4.766307 5.189946 7.122159 45 H 4.580846 6.844873 5.869372 7.053083 6.735435 46 H 4.596605 5.573740 4.579826 6.083504 3.784483 47 H 2.676157 8.956405 7.686188 9.113841 8.220984 48 H 2.676175 8.048883 6.773170 8.408118 6.060898 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412315 0.000000 40 H 4.931740 6.133112 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420218 7.187044 4.508469 5.357818 4.701339 43 H 6.815377 5.592308 6.667705 8.347311 9.354728 44 H 7.266265 8.338894 3.663046 4.661386 7.154448 45 H 8.031085 6.780894 7.434450 9.307928 11.178509 46 H 5.501898 4.871646 4.463079 6.051656 9.516047 47 H 9.757542 8.561719 8.811089 10.753992 13.285800 48 H 7.827146 7.163676 6.518256 8.116577 11.943052 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610420 0.000000 44 H 5.807396 4.167790 9.291562 0.000000 45 H 11.655241 9.150330 2.249899 10.011756 0.000000 46 H 8.507513 8.072056 4.798736 7.528562 4.298429 47 H 13.207486 11.062062 4.700786 11.199824 2.451540 48 H 10.549770 10.209289 6.348170 9.061895 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367099041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2519 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000003156 -0.000002098 2 9 0.000000314 -0.000002330 -0.000000752 3 9 -0.000000163 0.000001405 -0.000000206 4 8 -0.000000204 0.000001471 0.000000603 5 7 -0.000000121 -0.000000993 0.000003069 6 7 0.000000073 -0.000000255 -0.000001370 7 7 -0.000000088 0.000000352 0.000003687 8 7 -0.000000055 -0.000001238 0.000005376 9 7 -0.000000326 0.000002435 -0.000000023 10 6 -0.000000016 0.000000070 0.000000087 11 6 0.000000109 -0.000000395 -0.000001676 12 6 0.000000134 -0.000001387 0.000001312 13 6 -0.000000068 0.000000415 0.000000012 14 6 -0.000000019 0.000001099 -0.000002863 15 6 0.000000225 -0.000001041 -0.000001667 16 6 0.000000102 -0.000000778 -0.000000443 17 6 -0.000000233 0.000001985 0.000000364 18 6 0.000000173 -0.000001195 -0.000001519 19 6 0.000000106 -0.000000493 -0.000000467 20 6 -0.000000284 0.000002349 0.000000267 21 6 0.000000058 -0.000001854 0.000003846 22 6 0.000000414 -0.000002809 -0.000001830 23 6 -0.000000152 0.000001081 -0.000000119 24 6 0.000000122 -0.000000427 -0.000001191 25 6 -0.000000265 0.000000304 0.000005110 26 6 0.000000196 -0.000001352 -0.000001278 27 6 -0.000000138 0.000001227 -0.000000738 28 6 0.000000099 -0.000000639 -0.000000903 29 6 -0.000000320 0.000001974 -0.000000494 30 6 -0.000000150 0.000001052 -0.000000580 31 6 -0.000000050 0.000001882 -0.000000350 32 1 0.000000252 -0.000001354 -0.000002133 33 1 0.000000129 -0.000001492 0.000001437 34 1 0.000000274 -0.000002502 0.000000876 35 1 -0.000000161 0.000002069 -0.000002441 36 1 -0.000000071 0.000001576 -0.000002909 37 1 0.000000071 0.000000725 -0.000004107 38 1 -0.000000261 0.000001550 0.000001807 39 1 -0.000000385 0.000002946 0.000000655 40 1 0.000000210 -0.000001466 -0.000000817 41 1 -0.000000461 0.000003568 0.000000535 42 1 0.000000266 -0.000003022 0.000003386 43 1 0.000000548 -0.000003809 -0.000002017 44 1 -0.000000376 0.000001197 0.000006076 45 1 0.000000386 -0.000002642 -0.000001638 46 1 -0.000000195 0.000001941 -0.000000639 47 1 0.000000228 -0.000001326 -0.000001103 48 1 -0.000000384 0.000003283 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001649 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 0.000000021 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= 1.27D-11 DEPred=-3.24D-12 R=-3.93D+00 Trust test=-3.93D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.36316635D-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: 0.82034 0.17966 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 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 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.295881D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715048 2.562906 2 9 0 -3.569145 -1.141887 1.732317 3 9 0 -7.010470 -1.112026 -1.437620 4 8 0 -0.873477 0.289523 -1.258824 5 7 0 -2.130156 2.040755 0.730035 6 7 0 1.550131 -1.017928 0.230148 7 7 0 -1.822765 2.742863 -0.383040 8 7 0 -3.484060 3.761745 0.750023 9 7 0 8.660234 0.931264 -1.670425 10 6 0 -1.561191 -0.210097 -0.138945 11 6 0 -0.886812 -1.562555 0.256365 12 6 0 -1.437740 0.801625 1.025180 13 6 0 -3.038173 -0.457748 -0.476158 14 6 0 -0.805410 -2.514198 -0.940379 15 6 0 0.478306 -1.383660 0.866438 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519361 -0.243086 -1.770074 18 6 0 2.652040 -0.968858 1.055482 19 6 0 -5.304214 -1.134353 0.171263 20 6 0 -4.851055 -0.457122 -2.113407 21 6 0 -3.121533 2.659969 1.389434 22 6 0 2.404127 -1.316504 2.361229 23 6 0 -5.722504 -0.899728 -1.130315 24 6 0 3.948664 -0.565586 0.491679 25 6 0 -2.664987 3.762547 -0.327562 26 6 0 5.114083 -0.524609 1.273149 27 6 0 4.033022 -0.209936 -0.863091 28 6 0 6.325901 -0.140922 0.723251 29 6 0 5.239896 0.175390 -1.424869 30 6 0 6.396331 0.212359 -0.632987 31 6 0 7.644075 0.608570 -1.204823 32 1 0 -1.527242 -2.012061 1.021193 33 1 0 -0.379686 1.026513 1.181827 34 1 0 -1.858867 0.401622 1.947330 35 1 0 -0.152154 -2.101178 -1.710367 36 1 0 -1.796916 -2.678403 -1.369969 37 1 0 -0.404158 -3.480210 -0.623019 38 1 0 -1.071868 1.244835 -1.315719 39 1 0 -2.815575 0.094673 -2.522318 40 1 0 -5.989143 -1.481711 0.935500 41 1 0 -5.210968 -0.286994 -3.121827 42 1 0 -3.534970 2.283552 2.314775 43 1 0 3.087242 -1.361439 3.197303 44 1 0 -2.679223 4.528690 -1.090740 45 1 0 5.081681 -0.795730 2.323098 46 1 0 3.134182 -0.240075 -1.468338 47 1 0 7.219919 -0.113470 1.336941 48 1 0 5.293138 0.448519 -2.473441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076307 3.633795 6.201308 2.932851 0.000000 6 N 2.562360 5.336559 8.722052 3.130549 4.811438 7 N 5.931100 4.755613 6.548633 2.772548 1.351436 8 N 7.156885 5.001774 6.401171 4.786119 2.189809 9 N 9.352730 12.862128 15.805069 9.564146 11.109712 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672958 2.969877 6.386138 2.407761 1.449826 13 C 5.017734 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259462 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959656 3.843441 6.110975 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140699 5.872964 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141069 5.200818 6.618299 25 C 7.073232 5.395745 6.623965 4.017294 2.090244 26 C 4.702503 8.717243 12.437770 6.551685 7.704224 27 C 4.977127 8.086879 11.095159 4.947705 6.751919 28 C 6.077595 9.996604 13.545154 7.479635 8.732964 29 C 6.294649 9.449987 12.317836 6.116692 7.901953 30 C 6.767109 10.331475 13.496065 7.297105 8.826202 31 C 8.191692 11.722935 14.757044 8.523696 10.066301 32 H 2.767192 2.330722 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596875 2.072908 34 H 3.416544 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944506 6.934646 2.537647 5.198429 36 H 4.784300 3.889197 5.444195 3.110254 5.176052 37 H 3.821159 4.586121 7.065071 3.851675 5.940613 38 H 5.208549 4.606881 6.390356 0.977352 2.436918 39 H 6.469773 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454049 42 H 5.867148 3.474775 6.139179 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186278 6.699521 44 H 8.006412 6.396644 7.120232 4.610803 3.131536 45 H 4.433272 8.677882 12.667405 7.033622 7.911642 46 H 4.909590 7.482784 10.182103 4.047925 6.143963 47 H 6.775666 10.845177 14.532697 8.509022 9.614204 48 H 7.118504 9.937699 12.445361 6.287107 8.240313 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961222 2.254297 0.000000 9 N 7.613482 10.715994 12.702522 0.000000 10 C 3.235605 2.974555 4.501468 10.398349 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587508 2.428937 3.609078 10.452377 1.547258 13 C 4.676024 3.424879 4.416611 11.840961 1.535096 14 C 3.026141 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702752 12.939251 2.577695 17 C 5.504635 3.703808 4.731893 12.236485 2.548745 18 C 1.377602 5.989165 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255444 14.236025 3.867907 20 C 6.839731 4.733350 5.278896 13.589657 3.844831 21 C 6.057666 2.198939 1.324455 12.294763 3.606645 22 C 2.315159 6.471174 7.940739 7.774675 4.816508 23 C 7.399732 5.388399 5.502329 14.508873 4.333005 24 C 2.454786 6.709721 8.604529 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750748 4.127450 26 C 3.746061 7.844693 9.621567 4.833155 6.830242 27 C 2.830684 6.575691 8.653490 4.833759 5.640887 28 C 4.880602 8.714405 10.557787 3.511179 7.934380 29 C 4.216333 7.586733 9.679851 3.511461 6.932315 30 C 5.073881 8.603457 10.589287 2.591980 7.984028 31 C 6.468447 9.739179 11.730274 1.163398 9.302862 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968100 2.734437 4.159938 9.479692 2.160925 34 H 4.072481 3.303534 3.919849 11.136434 2.194391 35 H 2.799429 5.293153 7.178369 9.319629 2.833892 36 H 4.064514 5.510428 6.986868 11.066705 2.768307 37 H 3.257295 6.387228 7.988551 10.135155 3.502384 38 H 3.792714 1.917766 4.052258 9.743611 1.934183 39 H 5.279520 3.546138 4.960091 11.537756 2.710504 40 H 7.586386 6.078180 5.814092 15.073737 4.730559 41 H 7.581718 5.306684 5.862228 14.000035 4.714273 42 H 6.411215 3.228129 2.153158 12.900911 4.016818 43 H 3.359273 7.332961 8.684365 7.746580 5.836443 44 H 7.099095 2.103221 2.150437 11.910533 4.961049 45 H 4.111162 8.216824 9.829397 5.633541 7.108612 46 H 2.449312 5.886180 8.045919 5.652444 4.880032 47 H 5.847182 9.637796 11.398988 3.494314 8.904800 48 H 4.844581 7.763367 9.920050 3.495027 7.270865 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586004 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582762 7.054377 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689303 8.338095 6.625600 4.732210 27 C 5.223746 5.875207 7.086108 5.359666 4.123700 28 C 7.366292 7.826473 9.445891 7.697773 5.979906 29 C 6.586619 7.140430 8.356276 6.634330 5.509398 30 C 7.548870 8.029286 9.459573 7.706730 6.310196 31 C 8.923278 9.353585 10.760038 9.011959 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408193 5.626056 43 H 4.947997 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836591 8.595470 6.947032 4.864009 46 H 4.570771 5.310861 6.255380 4.579385 3.716536 47 H 8.305816 8.711467 10.422779 8.680760 6.876344 48 H 7.048974 7.594060 8.615173 6.951278 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997739 22 C 6.662613 7.301205 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809669 1.470285 9.275878 9.177869 25 C 4.912169 4.342337 7.250502 5.585156 5.076784 26 C 9.127201 9.158429 2.511253 10.494135 10.525079 27 C 8.140895 7.606721 2.482740 9.439725 8.975032 28 C 10.326640 10.156589 3.780624 11.685512 11.535638 29 C 9.462338 8.776040 3.762771 10.744363 10.134172 30 C 10.482936 9.991063 4.273865 11.805220 11.364134 31 C 11.829575 11.210135 5.702427 13.137336 12.573365 32 H 2.737796 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893254 4.122133 4.798113 4.169418 5.116660 35 H 4.551249 3.846317 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848967 37 H 4.528414 4.636722 4.297046 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803138 7.102329 4.405331 5.371421 43 H 7.581393 8.341028 2.220567 8.923286 9.593643 44 H 5.798492 4.892563 7.953092 6.368146 5.533626 45 H 9.240655 9.541351 2.745902 10.611874 10.883771 46 H 7.390974 6.660382 2.670816 8.642601 8.014189 47 H 11.251055 11.180451 4.655795 12.619625 12.559116 48 H 9.810304 8.867535 4.630082 11.036477 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822906 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632905 7.946337 0.000000 26 C 8.830654 3.025703 11.106258 1.403773 9.025293 27 C 8.031057 3.778098 9.783532 1.403212 7.805814 28 C 9.876376 4.409680 12.213745 2.425948 9.857857 29 C 9.165530 4.960027 11.018932 2.426825 8.749798 30 C 10.033481 5.219238 12.179911 2.803774 9.736766 31 C 11.262182 6.624175 13.451615 4.232355 10.816373 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132056 4.663228 3.871271 34 H 2.646829 4.614801 5.108140 6.064802 4.137726 35 H 6.410500 4.871158 5.727892 4.901404 6.527614 36 H 6.153628 5.781468 4.316405 6.398548 6.582248 37 H 7.009700 4.633986 5.933046 5.355805 7.593166 38 H 3.677171 5.671239 5.124640 5.634719 3.139006 39 H 4.687874 7.285996 3.372942 7.434719 4.277023 40 H 5.057940 8.515102 2.162728 9.989808 6.336211 41 H 5.779429 9.439992 2.145514 9.850578 5.539739 42 H 1.081145 6.945173 5.175637 8.212554 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471602 44 H 3.136721 8.480733 6.223411 8.507913 1.081489 45 H 8.950213 2.727994 11.343160 2.165823 9.370952 46 H 7.463987 4.044412 8.887648 2.147325 7.138117 47 H 10.707024 5.068364 13.198934 3.408810 10.747346 48 H 9.519402 5.902180 11.178825 3.409979 8.883655 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709274 5.018215 6.821883 6.252917 7.061926 34 H 7.066432 6.556433 8.293561 7.862273 8.651136 35 H 6.254614 4.670157 7.192378 5.859904 7.028219 36 H 7.706284 6.351254 8.763592 7.593674 8.719458 37 H 6.540797 5.517327 7.632627 6.772129 7.738335 38 H 6.935357 5.327394 7.797738 6.402656 7.570082 39 H 8.812977 7.053304 9.703392 8.130285 9.404395 40 H 11.149515 10.261390 12.389636 11.593474 12.598809 41 H 11.224035 9.516258 12.161633 10.597831 11.881627 42 H 9.152971 8.578508 10.278512 9.768703 10.564558 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584332 8.219527 10.304761 9.042970 10.060116 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381618 3.252018 0.000000 34 H 10.014230 2.606448 1.778893 0.000000 35 H 8.269190 3.059450 4.266030 4.749277 0.000000 36 H 9.998189 2.496876 4.716631 4.527125 1.776036 37 H 9.046031 2.473907 4.854752 4.877653 1.774137 38 H 8.739840 4.034339 2.600869 3.460905 3.492481 39 H 10.554817 4.319097 4.530185 4.581185 3.546101 40 H 13.957611 4.494126 6.149624 4.650798 6.438540 41 H 13.028011 5.806057 6.602123 6.116136 5.556535 42 H 11.839096 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667338 5.397667 5.926730 44 H 11.043135 6.969128 4.766306 5.189946 7.122160 45 H 4.580846 6.844873 5.869377 7.053088 6.735433 46 H 4.596605 5.573740 4.579835 6.083511 3.784480 47 H 2.676157 8.956404 7.686196 9.113850 8.220981 48 H 2.676175 8.048882 6.773182 8.408126 6.060894 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357815 4.701337 43 H 6.815378 5.592310 6.667701 8.347309 9.354730 44 H 7.266266 8.338895 3.663046 4.661385 7.154449 45 H 8.031083 6.780890 7.434451 9.307928 11.178512 46 H 5.501895 4.871642 4.463083 6.051656 9.516047 47 H 9.757539 8.561713 8.811092 10.753992 13.285803 48 H 7.827143 7.163669 6.518262 8.116577 11.943054 41 42 43 44 45 41 H 0.000000 42 H 6.242861 0.000000 43 H 10.485520 7.610421 0.000000 44 H 5.807396 4.167790 9.291558 0.000000 45 H 11.655241 9.150340 2.249899 10.011761 0.000000 46 H 8.507512 8.072065 4.798736 7.528571 4.298429 47 H 13.207486 11.062076 4.700786 11.199835 2.451540 48 H 10.549769 10.209302 6.348170 9.061909 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365624045 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2845 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2920 1153. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000003139 -0.000002107 2 9 0.000000311 -0.000002327 -0.000000749 3 9 -0.000000179 0.000001408 -0.000000210 4 8 -0.000000190 0.000001480 0.000000598 5 7 -0.000000130 -0.000001042 0.000003161 6 7 0.000000027 -0.000000233 -0.000001331 7 7 -0.000000112 0.000000333 0.000003650 8 7 -0.000000030 -0.000001253 0.000005349 9 7 -0.000000319 0.000002446 -0.000000024 10 6 -0.000000030 0.000000039 0.000000109 11 6 0.000000107 -0.000000374 -0.000001674 12 6 0.000000145 -0.000001406 0.000001304 13 6 -0.000000075 0.000000413 0.000000018 14 6 -0.000000020 0.000001108 -0.000002855 15 6 0.000000242 -0.000001067 -0.000001698 16 6 0.000000114 -0.000000772 -0.000000454 17 6 -0.000000220 0.000001981 0.000000380 18 6 0.000000199 -0.000001184 -0.000001520 19 6 0.000000092 -0.000000488 -0.000000478 20 6 -0.000000294 0.000002349 0.000000254 21 6 0.000000099 -0.000001819 0.000003777 22 6 0.000000417 -0.000002835 -0.000001845 23 6 -0.000000133 0.000001080 -0.000000094 24 6 0.000000118 -0.000000434 -0.000001189 25 6 -0.000000305 0.000000379 0.000005135 26 6 0.000000193 -0.000001351 -0.000001300 27 6 -0.000000112 0.000001233 -0.000000746 28 6 0.000000106 -0.000000619 -0.000000964 29 6 -0.000000275 0.000001973 -0.000000462 30 6 -0.000000133 0.000001064 -0.000000583 31 6 -0.000000132 0.000001848 -0.000000314 32 1 0.000000255 -0.000001357 -0.000002136 33 1 0.000000127 -0.000001489 0.000001434 34 1 0.000000276 -0.000002498 0.000000875 35 1 -0.000000161 0.000002066 -0.000002444 36 1 -0.000000075 0.000001572 -0.000002913 37 1 0.000000074 0.000000722 -0.000004111 38 1 -0.000000260 0.000001547 0.000001807 39 1 -0.000000388 0.000002941 0.000000644 40 1 0.000000211 -0.000001462 -0.000000815 41 1 -0.000000459 0.000003567 0.000000533 42 1 0.000000268 -0.000003027 0.000003403 43 1 0.000000552 -0.000003818 -0.000002007 44 1 -0.000000377 0.000001186 0.000006080 45 1 0.000000396 -0.000002637 -0.000001619 46 1 -0.000000202 0.000001933 -0.000000640 47 1 0.000000213 -0.000001318 -0.000001104 48 1 -0.000000386 0.000003281 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001649 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 0.000000020 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= 1.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-3.67164926D-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= 5.36437096D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 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2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.153853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715069 2.562902 2 9 0 -3.569142 -1.141875 1.732323 3 9 0 -7.010476 -1.112016 -1.437604 4 8 0 -0.873477 0.289511 -1.258832 5 7 0 -2.130144 2.040754 0.730024 6 7 0 1.550128 -1.017931 0.230149 7 7 0 -1.822757 2.742856 -0.383056 8 7 0 -3.484042 3.761749 0.750013 9 7 0 8.660225 0.931297 -1.670412 10 6 0 -1.561189 -0.210103 -0.138949 11 6 0 -0.886814 -1.562562 0.256363 12 6 0 -1.437731 0.801623 1.025171 13 6 0 -3.038174 -0.457750 -0.476158 14 6 0 -0.805415 -2.514208 -0.940379 15 6 0 0.478304 -1.383669 0.866436 16 6 0 -3.968968 -0.907068 0.462174 17 6 0 -3.519364 -0.243093 -1.770073 18 6 0 2.652038 -0.968866 1.055483 19 6 0 -5.304216 -1.134341 0.171274 20 6 0 -4.851059 -0.457125 -2.113401 21 6 0 -3.121515 2.659975 1.389426 22 6 0 2.404126 -1.316523 2.361227 23 6 0 -5.722508 -0.899722 -1.130304 24 6 0 3.948660 -0.565587 0.491681 25 6 0 -2.664975 3.762543 -0.327577 26 6 0 5.114082 -0.524621 1.273150 27 6 0 4.033015 -0.209918 -0.863083 28 6 0 6.325898 -0.140925 0.723254 29 6 0 5.239888 0.175416 -1.424859 30 6 0 6.396325 0.212375 -0.632980 31 6 0 7.644067 0.608595 -1.204813 32 1 0 -1.527246 -2.012064 1.021192 33 1 0 -0.379675 1.026508 1.181813 34 1 0 -1.858855 0.401625 1.947324 35 1 0 -0.152157 -2.101191 -1.710368 36 1 0 -1.796922 -2.678410 -1.369969 37 1 0 -0.404166 -3.480220 -0.623017 38 1 0 -1.071867 1.244823 -1.315732 39 1 0 -2.815579 0.094659 -2.522321 40 1 0 -5.989143 -1.481692 0.935515 41 1 0 -5.210975 -0.287001 -3.121821 42 1 0 -3.534948 2.283564 2.314771 43 1 0 3.087242 -1.361463 3.197300 44 1 0 -2.679213 4.528683 -1.090759 45 1 0 5.081682 -0.795757 2.323095 46 1 0 3.134174 -0.240049 -1.468329 47 1 0 7.219918 -0.113482 1.336942 48 1 0 5.293127 0.448561 -2.473427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611317 4.273463 6.297539 0.000000 5 N 5.076317 3.633792 6.201308 2.932851 0.000000 6 N 2.562360 5.336555 8.722052 3.130548 4.811427 7 N 5.931112 4.755609 6.548629 2.772547 1.351437 8 N 7.156894 5.001770 6.401171 4.786120 2.189808 9 N 9.352730 12.862117 15.805069 9.564139 11.109682 10 C 3.861739 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090359 6.369596 2.392941 3.841108 12 C 3.672966 2.969875 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916031 4.082257 6.380922 2.822567 5.029198 15 C 1.749974 4.146088 7.839912 3.023840 4.306888 16 C 5.229520 1.352136 3.591926 3.738413 3.484634 17 C 6.259463 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260281 9.979987 4.401002 5.659770 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405261 4.111178 2.355560 4.136292 4.661314 21 C 5.959664 3.843437 6.110977 4.205479 1.342037 22 C 1.712012 6.008823 10.154195 5.140705 5.872966 23 C 7.497744 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641247 11.141068 5.200817 6.618284 25 C 7.073244 5.395741 6.623962 4.017295 2.090245 26 C 4.702503 8.717237 12.437770 6.551687 7.704216 27 C 4.977126 8.086870 11.095159 4.947697 6.751892 28 C 6.077595 9.996597 13.545154 7.479635 8.732950 29 C 6.294649 9.449977 12.317835 6.116683 7.901922 30 C 6.767109 10.331466 13.496064 7.297099 8.826178 31 C 8.191692 11.722925 14.757043 8.523690 10.066274 32 H 2.767191 2.330725 6.076313 3.305022 4.107749 33 H 3.271544 3.895850 7.443262 2.596874 2.072909 34 H 3.416549 2.313806 6.347286 3.356036 2.059651 35 H 4.384787 4.944511 6.934652 2.537645 5.198428 36 H 4.784296 3.889205 5.444200 3.110250 5.176053 37 H 3.821150 4.586127 7.065075 3.851673 5.940613 38 H 5.208559 4.606880 6.390354 0.977352 2.436919 39 H 6.469776 4.494314 4.497759 2.325109 3.851605 40 H 6.938148 2.570367 2.609880 5.841435 5.228933 41 H 8.360949 5.195106 2.599123 4.755731 5.454051 42 H 5.867153 3.474773 6.139184 4.881630 2.131632 43 H 2.446142 6.819225 11.113436 6.186285 6.699526 44 H 8.006425 6.396639 7.120227 4.610804 3.131536 45 H 4.433272 8.677878 12.667405 7.033628 7.911644 46 H 4.909590 7.482774 10.182102 4.047912 6.143929 47 H 6.775667 10.845171 14.532697 8.509024 9.614194 48 H 7.118504 9.937687 12.445360 6.287093 8.240275 6 7 8 9 10 6 N 0.000000 7 N 5.088801 0.000000 8 N 6.961211 2.254297 0.000000 9 N 7.613482 10.715967 12.702485 0.000000 10 C 3.235601 2.974554 4.501469 10.398340 0.000000 11 C 2.497198 4.452131 5.944541 10.053743 1.562114 12 C 3.587497 2.428937 3.609079 10.452353 1.547258 13 C 4.676022 3.424877 4.416612 11.840955 1.535096 14 C 3.026146 5.383523 7.029943 10.099643 2.553896 15 C 1.299012 4.887159 6.495311 8.873471 2.558826 16 C 5.525084 4.317706 4.702750 12.939244 2.577695 17 C 5.504635 3.703806 4.731896 12.236482 2.548745 18 C 1.377602 5.989162 7.753935 6.865817 4.444510 19 C 6.855585 5.240276 5.255442 14.236020 3.867907 20 C 6.839732 4.733348 5.278899 13.589656 3.844831 21 C 6.057654 2.198939 1.324455 12.294728 3.606646 22 C 2.315159 6.471181 7.940741 7.774675 4.816510 23 C 7.399732 5.388395 5.502329 14.508871 4.333005 24 C 2.454786 6.709711 8.604512 5.395753 5.557203 25 C 6.397741 1.323696 1.353540 11.750715 4.127450 26 C 3.746061 7.844690 9.621557 4.833155 6.830241 27 C 2.830684 6.575665 8.653459 4.833759 5.640877 28 C 4.880602 8.714396 10.557770 3.511179 7.934376 29 C 4.216332 7.586703 9.679814 3.511461 6.932304 30 C 5.073881 8.603436 10.589257 2.591980 7.984021 31 C 6.468447 9.739154 11.730240 1.163398 9.302853 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968086 2.734438 4.159938 9.479665 2.160925 34 H 4.072468 3.303534 3.919849 11.136410 2.194391 35 H 2.799434 5.293151 7.178369 9.319638 2.833892 36 H 4.064518 5.510426 6.986870 11.066714 2.768306 37 H 3.257303 6.387226 7.988552 10.135171 3.502384 38 H 3.792711 1.917765 4.052259 9.743598 1.934182 39 H 5.279521 3.546138 4.960097 11.537755 2.710504 40 H 7.586384 6.078175 5.814088 15.073731 4.730559 41 H 7.581719 5.306683 5.862232 14.000036 4.714273 42 H 6.411202 3.228129 2.153158 12.900874 4.016820 43 H 3.359274 7.332971 8.684370 7.746581 5.836446 44 H 7.099088 2.103221 2.150437 11.910501 4.961049 45 H 4.111163 8.216831 9.829398 5.633541 7.108614 46 H 2.449312 5.886145 8.045881 5.652445 4.880019 47 H 5.847182 9.637792 11.398976 3.494314 8.904798 48 H 4.844581 7.763327 9.920004 3.495027 7.270851 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505901 2.910650 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815511 4.490970 17 C 3.574599 3.638409 1.397082 3.634814 4.922747 18 C 3.676212 4.456653 5.914868 4.280832 2.221017 19 C 4.438925 4.407585 2.451916 4.835185 5.829490 20 C 4.749001 4.804778 2.442769 4.687730 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439051 22 C 3.914240 4.586005 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178846 6.532323 24 C 4.942787 5.582749 7.054374 5.333774 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689295 8.338094 6.625602 4.732210 27 C 5.223746 5.875183 7.086102 5.359676 4.123699 28 C 7.366292 7.826460 9.445888 7.697777 5.979905 29 C 6.586619 7.140404 8.356269 6.634341 5.509397 30 C 7.548870 8.029266 9.459568 7.706737 6.310196 31 C 8.923278 9.353563 10.760032 9.011968 7.720580 32 H 1.094152 2.815113 2.634550 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133354 35 H 2.167457 4.190728 3.543058 1.090968 2.748133 36 H 2.172180 4.239852 2.696468 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787109 3.751514 39 H 3.766643 3.870783 2.131077 3.653694 4.951645 40 H 5.147966 5.092831 3.427755 5.608575 6.468559 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626052 43 H 4.947997 5.465570 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036973 7.289447 6.982581 45 H 6.362571 6.836591 8.595471 6.947031 4.864009 46 H 4.570771 5.310832 6.255371 4.579398 3.716536 47 H 8.305816 8.711457 10.422777 8.680762 6.876344 48 H 7.048974 7.594030 8.615164 6.951291 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826178 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309121 6.827439 4.543667 4.997743 22 C 6.662611 7.301207 1.373788 8.015461 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386288 24 C 7.925044 7.809668 1.470285 9.275875 9.177870 25 C 4.912166 4.342338 7.250498 5.585152 5.076783 26 C 9.127198 9.158430 2.511253 10.494132 10.525080 27 C 8.140888 7.606718 2.482740 9.439721 8.975031 28 C 10.326636 10.156589 3.780623 11.685508 11.535639 29 C 9.462331 8.776036 3.762771 10.744358 10.134171 30 C 10.482930 9.991062 4.273865 11.805216 11.364134 31 C 11.829568 11.210133 5.702428 13.137331 12.573364 32 H 2.737796 3.858621 4.307650 3.969668 4.826101 33 H 4.140003 4.492568 3.631633 5.471888 5.749163 34 H 2.893255 4.122134 4.798102 4.169419 5.116662 35 H 4.551254 3.846319 4.098243 5.569477 4.994504 36 H 3.348461 3.009595 5.347765 4.130459 3.848969 37 H 4.528418 4.636722 4.297050 5.490404 5.579894 38 H 4.023031 2.900096 4.938678 5.077832 4.220805 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657216 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714919 4.803144 7.102316 4.405334 5.371428 43 H 7.581391 8.341030 2.220567 8.923283 9.593644 44 H 5.798488 4.892563 7.953090 6.368140 5.533624 45 H 9.240654 9.541355 2.745902 10.611873 10.883773 46 H 7.390967 6.660377 2.670815 8.642596 8.014187 47 H 11.251052 11.180452 4.655795 12.619622 12.559118 48 H 9.810295 8.867530 4.630082 11.036471 10.190898 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077957 8.854755 0.000000 24 C 7.822889 2.538640 9.811930 0.000000 25 C 2.090977 7.663052 5.632902 7.946325 0.000000 26 C 8.830642 3.025703 11.106258 1.403773 9.025288 27 C 8.031027 3.778098 9.783530 1.403212 7.805785 28 C 9.876358 4.409680 12.213744 2.425948 9.857845 29 C 9.165495 4.960027 11.018929 2.426825 8.749764 30 C 10.033452 5.219239 12.179909 2.803774 9.736741 31 C 11.262149 6.624176 13.451613 4.232355 10.816343 32 H 4.950277 4.211313 4.844220 5.688429 6.038187 33 H 3.198282 3.824965 6.132056 4.663211 3.871272 34 H 2.646829 4.614798 5.108141 6.064787 4.137726 35 H 6.410500 4.871157 5.727897 4.901409 6.527614 36 H 6.153631 5.781467 4.316410 6.398553 6.582247 37 H 7.009702 4.633983 5.933049 5.355813 7.593166 38 H 3.677172 5.671247 5.124638 5.634716 3.139006 39 H 4.687879 7.285999 3.372942 7.434720 4.277027 40 H 5.057938 8.515099 2.162728 9.989804 6.336206 41 H 5.779434 9.439994 2.145514 9.850580 5.539740 42 H 1.081145 6.945169 5.175642 8.212534 3.150593 43 H 7.615053 1.080595 9.826141 2.948870 8.471611 44 H 3.136721 8.480741 6.223406 8.507903 1.081489 45 H 8.950211 2.727995 11.343160 2.165823 9.370958 46 H 7.463950 4.044411 8.887645 2.147325 7.138080 47 H 10.707010 5.068364 13.198934 3.408810 10.747339 48 H 9.519359 5.902180 11.178822 3.409979 8.883611 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709265 5.018185 6.821868 6.252886 7.061902 34 H 7.066420 6.556410 8.293546 7.862248 8.651115 35 H 6.254616 4.670168 7.192382 5.859915 7.028227 36 H 7.706286 6.351263 8.763596 7.593683 8.719465 37 H 6.540800 5.517343 7.632634 6.772147 7.738348 38 H 6.935359 5.327380 7.797736 6.402639 7.570072 39 H 8.812980 7.053302 9.703394 8.130282 9.404394 40 H 11.149511 10.261385 12.389631 11.593469 12.598804 41 H 11.224037 9.516259 12.161635 10.597832 11.881629 42 H 9.152955 8.578477 10.278490 9.768667 10.564527 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584330 8.219500 10.304752 9.042937 10.060092 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381591 3.252021 0.000000 34 H 10.014207 2.606450 1.778893 0.000000 35 H 8.269199 3.059450 4.266026 4.749275 0.000000 36 H 9.998197 2.496876 4.716630 4.527128 1.776036 37 H 9.046046 2.473906 4.854751 4.877653 1.774137 38 H 8.739828 4.034339 2.600869 3.460905 3.492479 39 H 10.554816 4.319093 4.530185 4.581187 3.546102 40 H 13.957605 4.494126 6.149623 4.650798 6.438546 41 H 13.028013 5.806054 6.602123 6.116138 5.556538 42 H 11.839061 4.914940 3.580437 2.546762 6.846246 43 H 6.635088 5.143172 4.667344 5.397666 5.926728 44 H 11.043107 6.969128 4.766308 5.189946 7.122159 45 H 4.580847 6.844873 5.869378 7.053084 6.735432 46 H 4.596605 5.573741 4.579798 6.083484 3.784495 47 H 2.676157 8.956404 7.686186 9.113837 8.220984 48 H 2.676175 8.048883 6.773145 8.408097 6.060909 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990038 4.822003 0.000000 39 H 3.171039 4.711903 2.412315 0.000000 40 H 4.931745 6.133116 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420221 7.187044 4.508470 5.357822 4.701338 43 H 6.815376 5.592305 6.667711 8.347313 9.354726 44 H 7.266264 8.338894 3.663047 4.661388 7.154442 45 H 8.031082 6.780888 7.434460 9.307933 11.178509 46 H 5.501907 4.871664 4.463061 6.051651 9.516042 47 H 9.757541 8.561718 8.811093 10.753995 13.285798 48 H 7.827155 7.163692 6.518239 8.116572 11.943048 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610418 0.000000 44 H 5.807395 4.167790 9.291570 0.000000 45 H 11.655244 9.150333 2.249900 10.011771 0.000000 46 H 8.507511 8.072029 4.798736 7.528534 4.298429 47 H 13.207489 11.062057 4.700787 11.199831 2.451540 48 H 10.549768 10.209260 6.348170 9.061864 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369465051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000003195 -0.000002110 2 9 0.000000322 -0.000002337 -0.000000749 3 9 -0.000000128 0.000001405 -0.000000192 4 8 -0.000000205 0.000001486 0.000000595 5 7 0.000000095 -0.000001015 0.000002729 6 7 0.000000188 -0.000000250 -0.000001438 7 7 -0.000000201 0.000000405 0.000003890 8 7 -0.000000157 -0.000000929 0.000005286 9 7 -0.000000280 0.000002447 -0.000000049 10 6 -0.000000002 0.000000161 0.000000075 11 6 0.000000104 -0.000000413 -0.000001671 12 6 0.000000090 -0.000001282 0.000001328 13 6 -0.000000039 0.000000403 -0.000000006 14 6 -0.000000019 0.000001067 -0.000002877 15 6 0.000000123 -0.000001028 -0.000001589 16 6 0.000000085 -0.000000804 -0.000000384 17 6 -0.000000302 0.000001990 0.000000298 18 6 0.000000180 -0.000001247 -0.000001427 19 6 0.000000099 -0.000000500 -0.000000457 20 6 -0.000000284 0.000002339 0.000000310 21 6 0.000000080 -0.000001965 0.000003895 22 6 0.000000408 -0.000002745 -0.000001862 23 6 -0.000000155 0.000001102 -0.000000212 24 6 0.000000104 -0.000000438 -0.000001160 25 6 -0.000000145 0.000000029 0.000005110 26 6 0.000000241 -0.000001336 -0.000001275 27 6 -0.000000140 0.000001228 -0.000000742 28 6 0.000000120 -0.000000621 -0.000000961 29 6 -0.000000216 0.000001986 -0.000000483 30 6 -0.000000123 0.000001048 -0.000000587 31 6 -0.000000222 0.000001832 -0.000000264 32 1 0.000000239 -0.000001348 -0.000002132 33 1 0.000000116 -0.000001512 0.000001439 34 1 0.000000267 -0.000002527 0.000000905 35 1 -0.000000148 0.000002083 -0.000002455 36 1 -0.000000073 0.000001584 -0.000002905 37 1 0.000000068 0.000000727 -0.000004100 38 1 -0.000000250 0.000001535 0.000001813 39 1 -0.000000385 0.000002950 0.000000677 40 1 0.000000201 -0.000001474 -0.000000812 41 1 -0.000000458 0.000003567 0.000000555 42 1 0.000000187 -0.000003067 0.000003511 43 1 0.000000522 -0.000003796 -0.000002059 44 1 -0.000000388 0.000001200 0.000006100 45 1 0.000000374 -0.000002626 -0.000001650 46 1 -0.000000211 0.000001930 -0.000000662 47 1 0.000000207 -0.000001314 -0.000001114 48 1 -0.000000389 0.000003264 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001648 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 0.000000030 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -4.00D-11 DEPred=-1.15D-12 R= 3.47D+01 Trust test= 3.47D+01 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.70602402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437092D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12406 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00001 0.00001 0.00707 D2 3.12089 0.00000 0.00000 0.00001 0.00001 3.12090 D3 -0.00374 -0.00000 0.00000 -0.00001 -0.00001 -0.00375 D4 3.14007 -0.00000 0.00000 0.00001 0.00001 3.14008 D5 -2.80442 0.00000 0.00000 0.00001 0.00001 -2.80441 D6 -0.72516 -0.00000 0.00000 0.00001 0.00001 -0.72515 D7 1.39733 0.00000 0.00000 0.00001 0.00001 1.39733 D8 3.11386 -0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00001 -0.00001 -0.98145 D11 1.10567 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0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00001 -0.00001 -0.92396 D31 1.24705 -0.00000 0.00000 -0.00001 -0.00001 1.24703 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98837 D33 -2.99406 -0.00000 0.00000 -0.00001 -0.00001 -2.99408 D34 -0.82307 -0.00000 0.00000 -0.00001 -0.00001 -0.82309 D35 1.22471 -0.00000 0.00000 -0.00001 -0.00001 1.22470 D36 1.17225 -0.00000 0.00000 -0.00001 -0.00001 1.17224 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00001 -0.00001 -0.89217 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15758 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92705 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 0.00000 0.00000 -0.00000 -0.00000 1.12364 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 -0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00001 -0.00001 -3.09918 D49 0.04745 -0.00000 0.00000 -0.00001 -0.00001 0.04744 D50 1.12381 -0.00000 0.00000 -0.00001 -0.00001 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00001 -0.00001 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00001 -0.00001 -0.98902 D53 2.15760 0.00000 0.00000 -0.00001 -0.00001 2.15759 D54 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97539 0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06329 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10755 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01965 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11779 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06217 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02573 D63 1.92810 -0.00000 0.00000 -0.00004 -0.00004 1.92806 D64 -1.24482 -0.00000 0.00000 -0.00004 -0.00004 -1.24486 D65 -2.17190 -0.00000 0.00000 -0.00004 -0.00004 -2.17194 D66 0.93836 -0.00000 0.00000 -0.00004 -0.00004 0.93832 D67 -0.10963 -0.00000 0.00000 -0.00004 -0.00004 -0.10967 D68 3.00063 -0.00000 0.00000 -0.00004 -0.00004 3.00059 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00788 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00314 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 D86 3.13916 0.00000 0.00000 -0.00001 -0.00001 3.13915 D87 -3.14084 0.00000 0.00000 0.00001 0.00001 -3.14083 D88 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11637 -0.00000 0.00000 -0.00010 -0.00010 -3.11647 D90 0.02559 -0.00000 0.00000 -0.00010 -0.00010 0.02549 D91 0.02447 -0.00000 0.00000 -0.00011 -0.00011 0.02436 D92 -3.11676 -0.00000 0.00000 -0.00011 -0.00011 -3.11686 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 -0.00001 -0.00001 -3.14075 D102 0.00258 -0.00000 0.00000 -0.00002 -0.00002 0.00257 D103 0.00048 -0.00000 0.00000 -0.00001 -0.00001 0.00048 D104 -3.13938 -0.00000 0.00000 -0.00001 -0.00001 -3.13939 D105 3.14101 0.00000 0.00000 0.00001 0.00001 3.14102 D106 0.00048 0.00000 0.00000 0.00001 0.00001 0.00048 D107 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 0.00001 0.00001 3.13948 D112 -0.00127 -0.00000 0.00000 0.00001 0.00001 -0.00126 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00001 0.00001 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000599 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.023387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715004 2.562901 2 9 0 -3.569149 -1.141932 1.732295 3 9 0 -7.010460 -1.112040 -1.437657 4 8 0 -0.873480 0.289565 -1.258803 5 7 0 -2.130188 2.040750 0.730079 6 7 0 1.550139 -1.017922 0.230135 7 7 0 -1.822791 2.742884 -0.382978 8 7 0 -3.484104 3.761731 0.750092 9 7 0 8.660271 0.931161 -1.670451 10 6 0 -1.561196 -0.210081 -0.138937 11 6 0 -0.886806 -1.562540 0.256353 12 6 0 -1.437763 0.801621 1.025207 13 6 0 -3.038175 -0.457741 -0.476163 14 6 0 -0.805396 -2.514164 -0.940405 15 6 0 0.478311 -1.383640 0.866427 16 6 0 -3.968970 -0.907098 0.462150 17 6 0 -3.519359 -0.243055 -1.770076 18 6 0 2.652045 -0.968837 1.055473 19 6 0 -5.304211 -1.134383 0.171234 20 6 0 -4.851049 -0.457097 -2.113420 21 6 0 -3.121576 2.659944 1.389482 22 6 0 2.404126 -1.316458 2.361225 23 6 0 -5.722497 -0.899734 -1.130342 24 6 0 3.948674 -0.565583 0.491667 25 6 0 -2.665022 3.762559 -0.327487 26 6 0 5.114067 -0.524488 1.273170 27 6 0 4.033064 -0.210072 -0.863137 28 6 0 6.325892 -0.140827 0.723269 29 6 0 5.239946 0.175225 -1.424919 30 6 0 6.396355 0.212309 -0.633006 31 6 0 7.644106 0.608491 -1.204845 32 1 0 -1.527232 -2.012062 1.021175 33 1 0 -0.379712 1.026517 1.181867 34 1 0 -1.858893 0.401598 1.947346 35 1 0 -0.152142 -2.101129 -1.710387 36 1 0 -1.796901 -2.678368 -1.369998 37 1 0 -0.404139 -3.480179 -0.623058 38 1 0 -1.071876 1.244877 -1.315681 39 1 0 -2.815572 0.094727 -2.522309 40 1 0 -5.989140 -1.481765 0.935459 41 1 0 -5.210959 -0.286951 -3.121837 42 1 0 -3.535019 2.283504 2.314811 43 1 0 3.087240 -1.361387 3.197300 44 1 0 -2.679256 4.528718 -1.090649 45 1 0 5.081638 -0.795488 2.323149 46 1 0 3.134244 -0.240300 -1.468410 47 1 0 7.219890 -0.113283 1.336984 48 1 0 5.293213 0.448244 -2.473519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611289 4.273463 6.297540 0.000000 5 N 5.076271 3.633801 6.201308 2.932851 0.000000 6 N 2.562360 5.336569 8.722055 3.130556 4.811468 7 N 5.931060 4.755622 6.548640 2.772550 1.351436 8 N 7.156848 5.001786 6.401177 4.786121 2.189809 9 N 9.352730 12.862158 15.805084 9.564178 11.109804 10 C 3.861718 2.898574 5.674036 1.405952 2.478947 11 C 2.833224 3.090353 6.369597 2.392941 3.841109 12 C 3.672926 2.969879 6.386137 2.407762 1.449825 13 C 5.017726 2.372201 4.139037 2.420102 2.919232 14 C 3.916051 4.082240 6.380912 2.822572 5.029199 15 C 1.749974 4.146093 7.839915 3.023832 4.306891 16 C 5.229517 1.352136 3.591926 3.738414 3.484639 17 C 6.259455 3.616222 3.612953 2.746954 3.660101 18 C 2.538015 6.260296 9.979990 4.400996 5.659792 19 C 6.536646 2.333969 2.345274 4.868677 4.524179 20 C 7.405258 4.111178 2.355560 4.136294 4.661310 21 C 5.959623 3.843449 6.110973 4.205478 1.342037 22 C 1.712012 6.008830 10.154197 5.140682 5.872946 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979156 7.641270 11.141074 5.200826 6.618336 25 C 7.073192 5.395756 6.623973 4.017295 2.090244 26 C 4.702501 8.717241 12.437764 6.551663 7.704196 27 C 4.977129 8.086920 11.095181 4.947763 6.752053 28 C 6.077593 9.996609 13.545152 7.479626 8.732962 29 C 6.294651 9.450029 12.317859 6.116751 7.902093 30 C 6.767109 10.331500 13.496076 7.297129 8.826276 31 C 8.191692 11.722964 14.757057 8.523726 10.066386 32 H 2.767195 2.330718 6.076322 3.305023 4.107746 33 H 3.271488 3.895851 7.443261 2.596877 2.072908 34 H 3.416518 2.313808 6.347282 3.356037 2.059650 35 H 4.384801 4.944498 6.934639 2.537651 5.198433 36 H 4.784313 3.889180 5.444186 3.110257 5.176049 37 H 3.821187 4.586107 7.065064 3.851677 5.940613 38 H 5.208518 4.606885 6.390361 0.977352 2.436919 39 H 6.469764 4.494314 4.497759 2.325109 3.851595 40 H 6.938154 2.570367 2.609880 5.841436 5.228939 41 H 8.360947 5.195107 2.599123 4.755733 5.454045 42 H 5.867119 3.474781 6.139172 4.881629 2.131631 43 H 2.446142 6.819231 11.113440 6.186259 6.699498 44 H 8.006370 6.396655 7.120245 4.610805 3.131535 45 H 4.433268 8.677860 12.667387 7.033573 7.911546 46 H 4.909595 7.482843 10.182137 4.048030 6.144168 47 H 6.775664 10.845172 14.532688 8.508997 9.614164 48 H 7.118507 9.937756 12.445395 6.287194 8.240510 6 7 8 9 10 6 N 0.000000 7 N 5.088833 0.000000 8 N 6.961252 2.254297 0.000000 9 N 7.613484 10.716087 12.702637 0.000000 10 C 3.235618 2.974557 4.501470 10.398383 0.000000 11 C 2.497197 4.452132 5.944543 10.053745 1.562115 12 C 3.587539 2.428936 3.609078 10.452447 1.547258 13 C 4.676032 3.424885 4.416615 11.840988 1.535097 14 C 3.026128 5.383528 7.029944 10.099608 2.553897 15 C 1.299012 4.887155 6.495314 8.873473 2.558826 16 C 5.525095 4.317718 4.702761 12.939278 2.577695 17 C 5.504640 3.703811 4.731892 12.236506 2.548745 18 C 1.377602 5.989170 7.753956 6.865817 4.444516 19 C 6.855592 5.240289 5.255454 14.236047 3.867906 20 C 6.839735 4.733355 5.278896 13.589674 3.844831 21 C 6.057698 2.198940 1.324455 12.294869 3.606646 22 C 2.315159 6.471146 7.940718 7.774674 4.816499 23 C 7.399737 5.388406 5.502335 14.508891 4.333005 24 C 2.454787 6.709751 8.604569 5.395753 5.557222 25 C 6.397775 1.323696 1.353540 11.750857 4.127451 26 C 3.746063 7.844651 9.621529 4.833155 6.830230 27 C 2.830686 6.575830 8.653643 4.833758 5.640941 28 C 4.880604 8.714391 10.557779 3.511179 7.934378 29 C 4.216335 7.586881 9.680017 3.511460 6.932369 30 C 5.073883 8.603528 10.589373 2.591979 7.984056 31 C 6.468449 9.739263 11.730377 1.163398 9.302893 32 H 3.329305 4.966740 6.102418 10.940413 2.143396 33 H 2.968139 2.734434 4.159936 9.479774 2.160926 34 H 4.072511 3.303533 3.919849 11.136504 2.194391 35 H 2.799414 5.293160 7.178374 9.319603 2.833894 36 H 4.064503 5.510431 6.986867 11.066681 2.768305 37 H 3.257277 6.387231 7.988553 10.135111 3.502384 38 H 3.792725 1.917768 4.052261 9.743663 1.934183 39 H 5.279523 3.546137 4.960086 11.537776 2.710504 40 H 7.586393 6.078190 5.814105 15.073760 4.730560 41 H 7.581720 5.306688 5.862226 14.000048 4.714274 42 H 6.411249 3.228129 2.153158 12.901017 4.016817 43 H 3.359273 7.332928 8.684337 7.746577 5.836432 44 H 7.099117 2.103220 2.150437 11.910645 4.961051 45 H 4.111164 8.216711 9.829277 5.633541 7.108573 46 H 2.449314 5.886404 8.046150 5.652443 4.880121 47 H 5.847184 9.637740 11.398932 3.494314 8.904785 48 H 4.844583 7.763584 9.920290 3.495027 7.270941 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526965 2.530103 0.000000 14 C 1.531159 3.906143 3.070782 0.000000 15 C 1.505901 2.910656 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815498 4.490973 17 C 3.574603 3.638406 1.397082 3.634815 4.922748 18 C 3.676212 4.456676 5.914873 4.280825 2.221017 19 C 4.438923 4.407585 2.451915 4.835171 5.829493 20 C 4.749005 4.804775 2.442769 4.687728 6.175763 21 C 4.909944 2.534026 3.634219 6.128986 5.439058 22 C 3.914240 4.585991 6.197322 4.757761 2.438790 23 C 5.074066 5.089199 2.798016 5.178836 6.532326 24 C 4.942788 5.582796 7.054387 5.333759 3.585119 25 C 5.644431 3.478951 4.239372 6.575039 6.147304 26 C 6.174297 6.689285 8.338086 6.625615 4.732211 27 C 5.223748 5.875314 7.086149 5.359618 4.123702 28 C 7.366294 7.826476 9.445889 7.697780 5.979907 29 C 6.586621 7.140538 8.356318 6.634284 5.509400 30 C 7.548872 8.029344 9.459594 7.706710 6.310198 31 C 8.923280 9.353651 10.760063 9.011936 7.720581 32 H 1.094152 2.815108 2.634556 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149900 2.577706 34 H 2.768077 1.089821 2.828880 4.236819 3.133367 35 H 2.167458 4.190734 3.543052 1.090968 2.748132 36 H 2.172180 4.239848 2.696459 1.092975 3.443038 37 H 2.164179 4.703081 4.011839 1.093115 2.718963 38 H 3.222907 2.410416 2.733135 3.787114 3.751503 39 H 3.766648 3.870779 2.131076 3.653703 4.951643 40 H 5.147964 5.092832 3.427755 5.608558 6.468564 41 H 5.633614 5.711390 3.427792 5.397047 7.033973 42 H 5.103170 2.873593 3.943452 6.408190 5.626063 43 H 4.947997 5.465551 7.199417 5.796733 3.498567 44 H 6.490818 4.461995 5.036982 7.289452 6.982575 45 H 6.362573 6.836520 8.595439 6.947072 4.864008 46 H 4.570773 5.311024 6.255445 4.579303 3.716540 47 H 8.305819 8.711442 10.422766 8.680781 6.876345 48 H 7.048977 7.594208 8.615234 6.951210 6.139570 16 17 18 19 20 16 C 0.000000 17 C 2.371906 0.000000 18 C 6.647832 6.826178 0.000000 19 C 1.385338 2.783675 8.006953 0.000000 20 C 2.759370 1.391796 8.160892 2.425637 0.000000 21 C 3.781773 4.309112 6.827467 4.543671 4.997734 22 C 6.662613 7.301199 1.373788 8.015465 8.567293 23 C 2.368743 2.386275 8.655375 1.387127 1.386287 24 C 7.925061 7.809674 1.470285 9.275888 9.177873 25 C 4.912179 4.342338 7.250509 5.585166 5.076787 26 C 9.127196 9.158417 2.511254 10.494130 10.525069 27 C 8.140932 7.606754 2.482741 9.439755 8.975059 28 C 10.326642 10.156583 3.780624 11.685513 11.535633 29 C 9.462377 8.776075 3.762772 10.744395 10.134201 30 C 10.482957 9.991079 4.273865 11.805238 11.364146 31 C 11.829599 11.210155 5.702428 13.137356 12.573380 32 H 2.737798 3.858631 4.307650 3.969672 4.826112 33 H 4.140003 4.492567 3.631661 5.471888 5.749163 34 H 2.893253 4.122129 4.798134 4.169416 5.116656 35 H 4.551242 3.846316 4.098234 5.569463 4.994497 36 H 3.348440 3.009596 5.347759 4.130437 3.848966 37 H 4.528404 4.636724 4.297041 5.490388 5.579893 38 H 4.023037 2.900101 4.938672 5.077839 4.220811 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657227 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714917 4.803130 7.102352 4.405329 5.371411 43 H 7.581393 8.341021 2.220567 8.923287 9.593639 44 H 5.798503 4.892567 7.953094 6.368159 5.533633 45 H 9.240631 9.541321 2.745902 10.611854 10.883745 46 H 7.391031 6.660439 2.670818 8.642647 8.014234 47 H 11.251047 11.180435 4.655796 12.619617 12.559102 48 H 9.810358 8.867589 4.630083 11.036522 10.190944 21 22 23 24 25 21 C 0.000000 22 C 6.876732 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822949 2.538639 9.811938 0.000000 25 C 2.090977 7.663019 5.632913 7.946370 0.000000 26 C 8.830626 3.025700 11.106251 1.403773 9.025249 27 C 8.031199 3.778100 9.783558 1.403212 7.805964 28 C 9.876377 4.409678 12.213742 2.425948 9.857843 29 C 9.165682 4.960028 11.018959 2.426825 8.749962 30 C 10.033563 5.219237 12.179925 2.803774 9.736847 31 C 11.262278 6.624174 13.451631 4.232354 10.816471 32 H 4.950275 4.211315 4.844228 5.688429 6.038187 33 H 3.198281 3.824941 6.132055 4.663270 3.871268 34 H 2.646830 4.614796 5.108137 6.064839 4.137725 35 H 6.410503 4.871163 5.727885 4.901391 6.527620 36 H 6.153623 5.781475 4.316397 6.398538 6.582250 37 H 7.009700 4.634003 5.933040 5.355788 7.593168 38 H 3.677172 5.671213 5.124645 5.634730 3.139008 39 H 4.687866 7.285986 3.372942 7.434722 4.277020 40 H 5.057946 8.515107 2.162728 9.989819 6.336224 41 H 5.779422 9.439989 2.145514 9.850580 5.539740 42 H 1.081145 6.945166 5.175630 8.212600 3.150593 43 H 7.615031 1.080595 9.826142 2.948868 8.471568 44 H 3.136721 8.480701 6.223422 8.507942 1.081489 45 H 8.950110 2.727990 11.343139 2.165823 9.370827 46 H 7.464198 4.044415 8.887689 2.147325 7.138353 47 H 10.706982 5.068361 13.198924 3.408811 10.747284 48 H 9.519615 5.902181 11.178865 3.409979 8.883898 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810524 6.141228 8.078479 7.520791 8.394484 33 H 5.709253 5.018345 6.821887 6.253046 7.061996 34 H 7.066423 6.556532 8.293570 7.862374 8.651195 35 H 6.254628 4.670104 7.192384 5.859854 7.028197 36 H 7.706298 6.351211 8.763598 7.593631 8.719439 37 H 6.540825 5.517246 7.632640 6.772049 7.738300 38 H 6.935322 5.327483 7.797722 6.402747 7.570120 39 H 8.812961 7.053337 9.703383 8.130321 9.404408 40 H 11.149513 10.261419 12.389639 11.593506 12.598828 41 H 11.224023 9.516281 12.161626 10.597856 11.881637 42 H 9.152952 8.578645 10.278519 9.768849 10.564642 43 H 2.917311 4.325189 4.254347 5.325433 5.300755 44 H 9.584280 8.219679 10.304739 9.043140 10.060196 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410503 2.159880 48 H 3.875046 2.148182 3.410702 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381695 3.252012 0.000000 34 H 10.014296 2.606443 1.778893 0.000000 35 H 8.269165 3.059450 4.266039 4.749279 0.000000 36 H 9.998167 2.496877 4.716632 4.527119 1.776036 37 H 9.045991 2.473905 4.854756 4.877651 1.774137 38 H 8.739886 4.034339 2.600868 3.460905 3.492486 39 H 10.554835 4.319104 4.530183 4.581181 3.546106 40 H 13.957632 4.494128 6.149624 4.650797 6.438530 41 H 13.028023 5.806066 6.602122 6.116132 5.556534 42 H 11.839193 4.914935 3.580438 2.546762 6.846246 43 H 6.635084 5.143175 4.667314 5.397660 5.926736 44 H 11.043234 6.969129 4.766302 5.189945 7.122166 45 H 4.580846 6.844877 5.869291 7.053029 6.735470 46 H 4.596604 5.573736 4.580031 6.083654 3.784385 47 H 2.676157 8.956408 7.686167 9.113833 8.221001 48 H 2.676175 8.048879 6.773354 8.408260 6.060821 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822006 0.000000 39 H 3.171052 4.711912 2.412317 0.000000 40 H 4.931720 6.133096 6.056542 4.951063 0.000000 41 H 4.521461 6.288571 4.768722 2.498598 4.300559 42 H 6.420207 7.187039 4.508469 5.357805 4.701338 43 H 6.815386 5.592329 6.667672 8.347298 9.354736 44 H 7.266270 8.338898 3.663048 4.661384 7.154464 45 H 8.031119 6.780962 7.434373 9.307893 11.178496 46 H 5.501823 4.871508 4.463241 6.051716 9.516090 47 H 9.757558 8.561751 8.811050 10.753972 13.285799 48 H 7.827079 7.163555 6.518402 8.116634 11.943096 41 42 43 44 45 41 H 0.000000 42 H 6.242849 0.000000 43 H 10.485515 7.610409 0.000000 44 H 5.807401 4.167790 9.291518 0.000000 45 H 11.655215 9.150248 2.249890 10.011626 0.000000 46 H 8.507551 8.072262 4.798739 7.528813 4.298430 47 H 13.207470 11.062043 4.700780 11.199762 2.451540 48 H 10.549808 10.209503 6.348171 9.062166 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306662 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741165 0.0623069 0.0594990 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3351413460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000004 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3488 3060. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3171. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2885 1266. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000454 -0.000002663 -0.000001996 2 9 0.000000312 -0.000002353 -0.000000669 3 9 -0.000000242 0.000001412 -0.000000243 4 8 -0.000000268 0.000001639 0.000000740 5 7 0.000000145 -0.000000679 0.000003005 6 7 -0.000000184 -0.000000068 -0.000001206 7 7 -0.000000823 0.000000194 0.000003754 8 7 -0.000000368 -0.000001399 0.000004971 9 7 -0.000000487 0.000002417 0.000000094 10 6 -0.000000056 -0.000000222 0.000000129 11 6 0.000000140 -0.000000314 -0.000001892 12 6 0.000000099 -0.000001493 0.000001300 13 6 0.000000107 0.000000480 0.000000080 14 6 -0.000000076 0.000001187 -0.000002702 15 6 0.000000337 -0.000001422 -0.000001904 16 6 0.000000267 -0.000000702 -0.000000489 17 6 -0.000000168 0.000001990 0.000000417 18 6 0.000000437 -0.000000884 -0.000001323 19 6 -0.000000247 -0.000000484 -0.000000787 20 6 -0.000000343 0.000002335 0.000000245 21 6 0.000000324 -0.000002133 0.000004023 22 6 0.000000410 -0.000003244 -0.000002083 23 6 0.000000068 0.000001035 0.000000159 24 6 0.000000028 -0.000000453 -0.000001152 25 6 0.000000403 0.000000697 0.000005053 26 6 -0.000000023 -0.000001374 -0.000001465 27 6 -0.000000080 0.000001178 -0.000000544 28 6 0.000000059 -0.000000561 -0.000001236 29 6 -0.000000238 0.000001986 -0.000000419 30 6 -0.000000173 0.000001018 -0.000000363 31 6 0.000000215 0.000001923 -0.000000562 32 1 0.000000230 -0.000001412 -0.000002068 33 1 0.000000145 -0.000001509 0.000001402 34 1 0.000000259 -0.000002524 0.000000940 35 1 -0.000000166 0.000002060 -0.000002450 36 1 -0.000000120 0.000001524 -0.000002967 37 1 0.000000120 0.000000688 -0.000004143 38 1 -0.000000290 0.000001484 0.000001777 39 1 -0.000000418 0.000002942 0.000000575 40 1 0.000000282 -0.000001443 -0.000000793 41 1 -0.000000399 0.000003565 0.000000567 42 1 0.000000247 -0.000003019 0.000003495 43 1 0.000000565 -0.000003877 -0.000001968 44 1 -0.000000460 0.000001251 0.000006088 45 1 0.000000392 -0.000002690 -0.000001531 46 1 -0.000000257 0.000001953 -0.000000659 47 1 0.000000212 -0.000001335 -0.000001098 48 1 -0.000000371 0.000003299 -0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006088 RMS 0.000001656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000092 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= 7.28D-11 DEPred=-2.02D-11 R=-3.60D+00 Trust test=-3.60D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.54323154D-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: 0.28799 0.71201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-5.644421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715034 2.562906 2 9 0 -3.569146 -1.141897 1.732312 3 9 0 -7.010466 -1.112031 -1.437630 4 8 0 -0.873477 0.289535 -1.258817 5 7 0 -2.130165 2.040755 0.730046 6 7 0 1.550133 -1.017924 0.230146 7 7 0 -1.822774 2.742868 -0.383025 8 7 0 -3.484076 3.761739 0.750038 9 7 0 8.660245 0.931236 -1.670433 10 6 0 -1.561192 -0.210092 -0.138942 11 6 0 -0.886810 -1.562550 0.256363 12 6 0 -1.437746 0.801625 1.025187 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805406 -2.514189 -0.940384 15 6 0 0.478308 -1.383653 0.866436 16 6 0 -3.968969 -0.907080 0.462164 17 6 0 -3.519359 -0.243079 -1.770075 18 6 0 2.652042 -0.968852 1.055481 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851052 -0.457117 -2.113411 21 6 0 -3.121547 2.659962 1.389445 22 6 0 2.404128 -1.316492 2.361229 23 6 0 -5.722501 -0.899730 -1.130322 24 6 0 3.948667 -0.565585 0.491676 25 6 0 -2.665001 3.762549 -0.327545 26 6 0 5.114081 -0.524585 1.273153 27 6 0 4.033032 -0.209965 -0.863101 28 6 0 6.325901 -0.140905 0.723254 29 6 0 5.239908 0.175353 -1.424880 30 6 0 6.396338 0.212345 -0.632993 31 6 0 7.644084 0.608548 -1.204830 32 1 0 -1.527239 -2.012060 1.021190 33 1 0 -0.379693 1.026516 1.181837 34 1 0 -1.858873 0.401618 1.947335 35 1 0 -0.152151 -2.101165 -1.710371 36 1 0 -1.796912 -2.678395 -1.369974 37 1 0 -0.404151 -3.480201 -0.623027 38 1 0 -1.071871 1.244846 -1.315710 39 1 0 -2.815573 0.094686 -2.522316 40 1 0 -5.989142 -1.481724 0.935490 41 1 0 -5.210964 -0.286985 -3.121830 42 1 0 -3.534985 2.283539 2.314783 43 1 0 3.087243 -1.361426 3.197303 44 1 0 -2.679237 4.528695 -1.090720 45 1 0 5.081673 -0.795680 2.323108 46 1 0 3.134196 -0.240122 -1.468353 47 1 0 7.219915 -0.113435 1.336949 48 1 0 5.293155 0.448459 -2.473458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076298 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130551 4.811446 7 N 5.931091 4.755614 6.548633 2.772548 1.351436 8 N 7.156876 5.001773 6.401168 4.786119 2.189808 9 N 9.352730 12.862136 15.805072 9.564155 11.109738 10 C 3.861730 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082248 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979988 4.400999 5.659783 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843440 6.110972 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140695 5.872962 23 C 7.497745 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641259 11.141070 5.200820 6.618310 25 C 7.073223 5.395746 6.623963 4.017294 2.090244 26 C 4.702503 8.717244 12.437769 6.551681 7.704223 27 C 4.977127 8.086889 11.095164 4.947718 6.751952 28 C 6.077594 9.996607 13.545154 7.479634 8.732969 29 C 6.294650 9.449997 12.317840 6.116706 7.901988 30 C 6.767109 10.331482 13.496067 7.297111 8.826223 31 C 8.191692 11.722943 14.757047 8.523704 10.066326 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271521 3.895851 7.443262 2.596875 2.072908 34 H 3.416537 2.313808 6.347285 3.356036 2.059651 35 H 4.384794 4.944504 6.934642 2.537648 5.198430 36 H 4.784303 3.889192 5.444191 3.110256 5.176052 37 H 3.821165 4.586118 7.065069 3.851675 5.940613 38 H 5.208542 4.606882 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867140 3.474773 6.139176 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186274 6.699518 44 H 8.006403 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677879 12.667402 7.033612 7.911626 46 H 4.909591 7.482797 10.182109 4.047948 6.144010 47 H 6.775666 10.845178 14.532695 8.509018 9.614202 48 H 7.118505 9.937712 12.445367 6.287127 8.240360 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613482 10.716022 12.702557 0.000000 10 C 3.235608 2.974555 4.501468 10.398358 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587516 2.428937 3.609078 10.452396 1.547258 13 C 4.676026 3.424879 4.416609 11.840968 1.535096 14 C 3.026138 5.383525 7.029941 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702750 12.939258 2.577695 17 C 5.504636 3.703807 4.731890 12.236490 2.548745 18 C 1.377602 5.989169 7.753949 6.865817 4.444513 19 C 6.855588 5.240281 5.255442 14.236031 3.867907 20 C 6.839732 4.733350 5.278892 13.589661 3.844831 21 C 6.057674 2.198939 1.324455 12.294794 3.606645 22 C 2.315159 6.471170 7.940738 7.774675 4.816506 23 C 7.399733 5.388399 5.502326 14.508877 4.333005 24 C 2.454786 6.709732 8.604543 5.395753 5.557212 25 C 6.397757 1.323696 1.353540 11.750781 4.127449 26 C 3.746061 7.844689 9.621566 4.833155 6.830241 27 C 2.830684 6.575725 8.653529 4.833759 5.640899 28 C 4.880602 8.714409 10.557794 3.511179 7.934381 29 C 4.216333 7.586770 9.679893 3.511461 6.932328 30 C 5.073882 8.603479 10.589314 2.591980 7.984036 31 C 6.468447 9.739204 11.730306 1.163398 9.302870 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968111 2.734436 4.159939 9.479714 2.160925 34 H 4.072488 3.303534 3.919849 11.136453 2.194391 35 H 2.799427 5.293155 7.178369 9.319623 2.833892 36 H 4.064512 5.510429 6.986866 11.066699 2.768307 37 H 3.257290 6.387228 7.988550 10.135142 3.502384 38 H 3.792718 1.917766 4.052258 9.743627 1.934183 39 H 5.279521 3.546137 4.960088 11.537760 2.710504 40 H 7.586388 6.078181 5.814091 15.073743 4.730559 41 H 7.581718 5.306683 5.862224 14.000037 4.714273 42 H 6.411224 3.228129 2.153158 12.900941 4.016817 43 H 3.359273 7.332957 8.684363 7.746580 5.836441 44 H 7.099102 2.103221 2.150437 11.910568 4.961049 45 H 4.111163 8.216805 9.829379 5.633541 7.108605 46 H 2.449313 5.886232 8.045973 5.652444 4.880052 47 H 5.847182 9.637791 11.398986 3.494314 8.904798 48 H 4.844582 7.763419 9.920108 3.495027 7.270882 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835177 5.829491 20 C 4.749002 4.804777 2.442769 4.687727 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586003 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582772 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689302 8.338094 6.625602 4.732210 27 C 5.223746 5.875232 7.086117 5.359655 4.123700 28 C 7.366292 7.826477 9.445891 7.697773 5.979906 29 C 6.586619 7.140456 8.356286 6.634319 5.509398 30 C 7.548871 8.029302 9.459578 7.706724 6.310197 31 C 8.923279 9.353603 10.760045 9.011953 7.720580 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167457 4.190731 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131077 3.653698 4.951644 40 H 5.147964 5.092831 3.427755 5.608565 6.468561 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943453 6.408191 5.626058 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836579 8.595464 6.947039 4.864009 46 H 4.570771 5.310898 6.255394 4.579366 3.716537 47 H 8.305816 8.711465 10.422777 8.680763 6.876344 48 H 7.048975 7.594095 8.615186 6.951262 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309114 6.827456 4.543666 4.997736 22 C 6.662614 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809670 1.470285 9.275881 9.177870 25 C 4.912169 4.342335 7.250507 5.585155 5.076782 26 C 9.127201 9.158426 2.511253 10.494135 10.525077 27 C 8.140903 7.606728 2.482740 9.439732 8.975037 28 C 10.326642 10.156588 3.780624 11.685513 11.535637 29 C 9.462347 8.776047 3.762771 10.744370 10.134178 30 C 10.482942 9.991067 4.273865 11.805225 11.364136 31 C 11.829581 11.210140 5.702428 13.137341 12.573368 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122133 4.798119 4.169419 5.116660 35 H 4.551246 3.846314 4.098240 5.569468 4.994497 36 H 3.348450 3.009596 5.347762 4.130447 3.848967 37 H 4.528412 4.636723 4.297043 5.490397 5.579893 38 H 4.023033 2.900097 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714914 4.803135 7.102337 4.405328 5.371417 43 H 7.581394 8.341027 2.220567 8.923287 9.593642 44 H 5.798492 4.892561 7.953096 6.368145 5.533624 45 H 9.240652 9.541345 2.745902 10.611871 10.883765 46 H 7.390986 6.660394 2.670816 8.642611 8.014198 47 H 11.251055 11.180448 4.655795 12.619624 12.559114 48 H 9.810316 8.867546 4.630082 11.036487 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822920 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632904 7.946349 0.000000 26 C 8.830654 3.025702 11.106257 1.403773 9.025290 27 C 8.031092 3.778099 9.783537 1.403212 7.805852 28 C 9.876383 4.409680 12.213744 2.425948 9.857862 29 C 9.165568 4.960027 11.018937 2.426825 8.749840 30 C 10.033505 5.219238 12.179914 2.803774 9.736791 31 C 11.262210 6.624175 13.451619 4.232355 10.816403 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824959 6.132056 4.663240 3.871271 34 H 2.646829 4.614801 5.108140 6.064812 4.137726 35 H 6.410499 4.871160 5.727888 4.901401 6.527615 36 H 6.153625 5.781469 4.316402 6.398546 6.582248 37 H 7.009699 4.633988 5.933045 5.355798 7.593166 38 H 3.677171 5.671234 5.124640 5.634724 3.139006 39 H 4.687871 7.285994 3.372942 7.434719 4.277021 40 H 5.057938 8.515104 2.162728 9.989811 6.336211 41 H 5.779426 9.439991 2.145514 9.850578 5.539737 42 H 1.081145 6.945174 5.175633 8.212568 3.150593 43 H 7.615050 1.080595 9.826143 2.948869 8.471598 44 H 3.136721 8.480729 6.223410 8.507925 1.081489 45 H 8.950196 2.727993 11.343156 2.165823 9.370932 46 H 7.464035 4.044412 8.887656 2.147325 7.138172 47 H 10.707023 5.068363 13.198933 3.408810 10.747341 48 H 9.519453 5.902180 11.178833 3.409979 8.883714 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078477 7.520792 8.394485 33 H 5.709274 5.018246 6.821888 6.252948 7.061946 34 H 7.066433 6.556457 8.293566 7.862298 8.651152 35 H 6.254617 4.670146 7.192379 5.859893 7.028214 36 H 7.706286 6.351245 8.763592 7.593664 8.719453 37 H 6.540799 5.517306 7.632626 6.772108 7.738323 38 H 6.935352 5.327416 7.797738 6.402678 7.570093 39 H 8.812973 7.053311 9.703390 8.130292 9.404398 40 H 11.149515 10.261396 12.389638 11.593481 12.598814 41 H 11.224032 9.516262 12.161631 10.597835 11.881629 42 H 9.152972 8.578542 10.278520 9.768740 10.564582 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584329 8.219566 10.304765 9.043015 10.060143 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381639 3.252017 0.000000 34 H 10.014248 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527124 1.776036 37 H 9.046019 2.473907 4.854754 4.877652 1.774137 38 H 8.739854 4.034339 2.600869 3.460905 3.492482 39 H 10.554821 4.319098 4.530184 4.581185 3.546100 40 H 13.957616 4.494127 6.149624 4.650798 6.438536 41 H 13.028013 5.806059 6.602122 6.116136 5.556532 42 H 11.839124 4.914936 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667335 5.397667 5.926732 44 H 11.043167 6.969127 4.766306 5.189946 7.122161 45 H 4.580847 6.844873 5.869363 7.053078 6.735441 46 H 4.596605 5.573739 4.579879 6.083543 3.784459 47 H 2.676157 8.956405 7.686195 9.113849 8.220985 48 H 2.676175 8.048881 6.773222 8.408158 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822004 0.000000 39 H 3.171047 4.711907 2.412315 0.000000 40 H 4.931731 6.133107 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508468 5.357813 4.701334 43 H 6.815379 5.592312 6.667696 8.347307 9.354733 44 H 7.266267 8.338895 3.663047 4.661384 7.154449 45 H 8.031090 6.780902 7.434437 9.307921 11.178510 46 H 5.501880 4.871611 4.463119 6.051668 9.516056 47 H 9.757542 8.561717 8.811087 10.753988 13.285803 48 H 7.827129 7.163642 6.518295 8.116589 11.943063 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610421 0.000000 44 H 5.807394 4.167790 9.291553 0.000000 45 H 11.655235 9.150325 2.249897 10.011740 0.000000 46 H 8.507519 8.072110 4.798737 7.528628 4.298429 47 H 13.207482 11.062076 4.700785 11.199829 2.451540 48 H 10.549776 10.209350 6.348170 9.061972 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362443277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2885 1266. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000003167 -0.000002117 2 9 0.000000304 -0.000002321 -0.000000776 3 9 -0.000000181 0.000001403 -0.000000208 4 8 -0.000000197 0.000001454 0.000000588 5 7 -0.000000002 -0.000001119 0.000003058 6 7 0.000000068 -0.000000262 -0.000001322 7 7 -0.000000118 0.000000396 0.000003696 8 7 0.000000028 -0.000001174 0.000005260 9 7 -0.000000299 0.000002433 -0.000000035 10 6 -0.000000005 0.000000045 0.000000112 11 6 0.000000111 -0.000000365 -0.000001671 12 6 0.000000132 -0.000001413 0.000001319 13 6 -0.000000067 0.000000422 -0.000000004 14 6 -0.000000009 0.000001106 -0.000002867 15 6 0.000000224 -0.000001050 -0.000001677 16 6 0.000000114 -0.000000789 -0.000000378 17 6 -0.000000240 0.000001986 0.000000356 18 6 0.000000208 -0.000001193 -0.000001538 19 6 0.000000096 -0.000000496 -0.000000471 20 6 -0.000000304 0.000002346 0.000000265 21 6 0.000000007 -0.000001773 0.000003801 22 6 0.000000430 -0.000002791 -0.000001874 23 6 -0.000000125 0.000001093 -0.000000133 24 6 0.000000100 -0.000000443 -0.000001154 25 6 -0.000000374 0.000000312 0.000005199 26 6 0.000000167 -0.000001335 -0.000001308 27 6 -0.000000123 0.000001218 -0.000000748 28 6 0.000000100 -0.000000611 -0.000000935 29 6 -0.000000275 0.000001956 -0.000000483 30 6 -0.000000122 0.000001065 -0.000000585 31 6 -0.000000146 0.000001860 -0.000000306 32 1 0.000000254 -0.000001356 -0.000002134 33 1 0.000000130 -0.000001483 0.000001439 34 1 0.000000271 -0.000002499 0.000000871 35 1 -0.000000166 0.000002066 -0.000002438 36 1 -0.000000077 0.000001574 -0.000002911 37 1 0.000000072 0.000000726 -0.000004108 38 1 -0.000000261 0.000001558 0.000001812 39 1 -0.000000379 0.000002946 0.000000646 40 1 0.000000209 -0.000001468 -0.000000812 41 1 -0.000000458 0.000003569 0.000000534 42 1 0.000000253 -0.000003048 0.000003436 43 1 0.000000551 -0.000003811 -0.000001997 44 1 -0.000000372 0.000001170 0.000006094 45 1 0.000000402 -0.000002622 -0.000001619 46 1 -0.000000194 0.000001927 -0.000000642 47 1 0.000000215 -0.000001311 -0.000001098 48 1 -0.000000386 0.000003271 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000025 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= -2.05D-11 DEPred=-5.64D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.22076137D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64686 0.35314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 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D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 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=-8.264164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715036 2.562900 2 9 0 -3.569145 -1.141900 1.732309 3 9 0 -7.010467 -1.112026 -1.437630 4 8 0 -0.873478 0.289540 -1.258817 5 7 0 -2.130167 2.040753 0.730053 6 7 0 1.550134 -1.017924 0.230142 7 7 0 -1.822779 2.742870 -0.383017 8 7 0 -3.484079 3.761735 0.750053 9 7 0 8.660251 0.931226 -1.670431 10 6 0 -1.561192 -0.210091 -0.138943 11 6 0 -0.886809 -1.562550 0.256357 12 6 0 -1.437746 0.801623 1.025189 13 6 0 -3.038173 -0.457744 -0.476160 14 6 0 -0.805405 -2.514184 -0.940394 15 6 0 0.478308 -1.383654 0.866431 16 6 0 -3.968969 -0.907080 0.462163 17 6 0 -3.519360 -0.243074 -1.770074 18 6 0 2.652042 -0.968851 1.055477 19 6 0 -5.304213 -1.134360 0.171254 20 6 0 -4.851053 -0.457110 -2.113410 21 6 0 -3.121548 2.659957 1.389456 22 6 0 2.404127 -1.316494 2.361224 23 6 0 -5.722502 -0.899726 -1.130322 24 6 0 3.948668 -0.565585 0.491674 25 6 0 -2.665006 3.762549 -0.327531 26 6 0 5.114074 -0.524551 1.273161 27 6 0 4.033041 -0.209999 -0.863111 28 6 0 6.325895 -0.140874 0.723263 29 6 0 5.239919 0.175316 -1.424890 30 6 0 6.396342 0.212340 -0.632992 31 6 0 7.644089 0.608541 -1.204829 32 1 0 -1.527238 -2.012063 1.021182 33 1 0 -0.379692 1.026515 1.181838 34 1 0 -1.858871 0.401612 1.947336 35 1 0 -0.152151 -2.101157 -1.710380 36 1 0 -1.796912 -2.678389 -1.369983 37 1 0 -0.404150 -3.480197 -0.623040 38 1 0 -1.071874 1.244851 -1.315707 39 1 0 -2.815575 0.094693 -2.522315 40 1 0 -5.989141 -1.481726 0.935488 41 1 0 -5.210966 -0.286976 -3.121829 42 1 0 -3.534983 2.283531 2.314794 43 1 0 3.087242 -1.361431 3.197299 44 1 0 -2.679245 4.528698 -1.090704 45 1 0 5.081659 -0.795616 2.323124 46 1 0 3.134212 -0.240181 -1.468371 47 1 0 7.219903 -0.113377 1.336966 48 1 0 5.293173 0.448394 -2.473475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076294 3.633794 6.201306 2.932851 0.000000 6 N 2.562360 5.336562 8.722053 3.130552 4.811448 7 N 5.931088 4.755612 6.548629 2.772549 1.351436 8 N 7.156871 5.001770 6.401166 4.786119 2.189808 9 N 9.352730 12.862139 15.805078 9.564161 11.109747 10 C 3.861728 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841109 12 C 3.672946 2.969876 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916041 4.082250 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484634 17 C 6.259458 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260289 9.979988 4.401000 5.659782 19 C 6.536645 2.333969 2.345274 4.868676 4.524175 20 C 7.405258 4.111178 2.355560 4.136293 4.661311 21 C 5.959642 3.843438 6.110971 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140695 5.872959 23 C 7.497743 3.590300 1.341031 4.994386 5.001228 24 C 3.979155 7.641259 11.141071 5.200822 6.618312 25 C 7.073220 5.395743 6.623960 4.017295 2.090244 26 C 4.702502 8.717238 12.437766 6.551675 7.704205 27 C 4.977127 8.086896 11.095171 4.947733 6.751977 28 C 6.077594 9.996602 13.545153 7.479631 8.732956 29 C 6.294650 9.450004 12.317848 6.116719 7.902012 30 C 6.767109 10.331484 13.496070 7.297116 8.826230 31 C 8.191692 11.722945 14.757052 8.523710 10.066334 32 H 2.767192 2.330723 6.076317 3.305023 4.107747 33 H 3.271518 3.895851 7.443262 2.596874 2.072908 34 H 3.416531 2.313808 6.347286 3.356036 2.059651 35 H 4.384796 4.944505 6.934643 2.537647 5.198430 36 H 4.784304 3.889194 5.444193 3.110256 5.176052 37 H 3.821168 4.586121 7.065071 3.851675 5.940613 38 H 5.208540 4.606881 6.390354 0.977352 2.436919 39 H 6.469769 4.494315 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228933 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867134 3.474772 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186273 6.699516 44 H 8.006400 6.396641 7.120226 4.610805 3.131536 45 H 4.433270 8.677868 12.667395 7.033599 7.911592 46 H 4.909592 7.482811 10.182121 4.047975 6.144055 47 H 6.775665 10.845170 14.532692 8.509010 9.614178 48 H 7.118506 9.937723 12.445379 6.287147 8.240399 6 7 8 9 10 6 N 0.000000 7 N 5.088819 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613483 10.716035 12.702570 0.000000 10 C 3.235609 2.974555 4.501468 10.398363 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587517 2.428937 3.609078 10.452401 1.547258 13 C 4.676027 3.424877 4.416609 11.840973 1.535096 14 C 3.026138 5.383525 7.029941 10.099626 2.553896 15 C 1.299012 4.887159 6.495313 8.873473 2.558826 16 C 5.525089 4.317707 4.702748 12.939262 2.577695 17 C 5.504637 3.703805 4.731890 12.236496 2.548745 18 C 1.377602 5.989171 7.753949 6.865817 4.444513 19 C 6.855589 5.240277 5.255439 14.236035 3.867906 20 C 6.839733 4.733347 5.278892 13.589667 3.844831 21 C 6.057675 2.198939 1.324455 12.294803 3.606645 22 C 2.315159 6.471169 7.940734 7.774675 4.816505 23 C 7.399734 5.388396 5.502324 14.508883 4.333005 24 C 2.454786 6.709736 8.604545 5.395753 5.557213 25 C 6.397760 1.323696 1.353540 11.750796 4.127450 26 C 3.746062 7.844673 9.621546 4.833155 6.830235 27 C 2.830685 6.575756 8.653559 4.833759 5.640910 28 C 4.880603 8.714398 10.557778 3.511179 7.934377 29 C 4.216333 7.586800 9.679924 3.511461 6.932338 30 C 5.073882 8.603489 10.589322 2.591980 7.984039 31 C 6.468448 9.739216 11.730317 1.163398 9.302874 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968111 2.734437 4.159939 9.479720 2.160925 34 H 4.072488 3.303534 3.919849 11.136456 2.194391 35 H 2.799427 5.293155 7.178369 9.319623 2.833892 36 H 4.064512 5.510429 6.986866 11.066699 2.768307 37 H 3.257289 6.387228 7.988550 10.135138 3.502384 38 H 3.792720 1.917767 4.052259 9.743636 1.934182 39 H 5.279522 3.546136 4.960090 11.537767 2.710504 40 H 7.586389 6.078177 5.814087 15.073746 4.730559 41 H 7.581719 5.306681 5.862224 14.000044 4.714273 42 H 6.411224 3.228129 2.153158 12.900948 4.016817 43 H 3.359274 7.332957 8.684360 7.746579 5.836440 44 H 7.099106 2.103221 2.150437 11.910586 4.961050 45 H 4.111163 8.216772 9.829337 5.633541 7.108592 46 H 2.449313 5.886285 8.046025 5.652444 4.880072 47 H 5.847183 9.637769 11.398956 3.494314 8.904790 48 H 4.844582 7.763467 9.920158 3.495027 7.270899 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815505 4.490972 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456665 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582772 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174296 6.689288 8.338089 6.625610 4.732210 27 C 5.223747 5.875251 7.086126 5.359646 4.123701 28 C 7.366293 7.826467 9.445888 7.697779 5.979906 29 C 6.586620 7.140473 8.356295 6.634312 5.509399 30 C 7.548872 8.029305 9.459582 7.706724 6.310197 31 C 8.923280 9.353608 10.760049 9.011953 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795879 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543053 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787112 3.751510 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943454 6.408191 5.626056 43 H 4.947996 5.465563 7.199421 5.796727 3.498568 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836552 8.595453 6.947053 4.864009 46 H 4.570772 5.310932 6.255410 4.579349 3.716538 47 H 8.305817 8.711447 10.422770 8.680772 6.876344 48 H 7.048976 7.594122 8.615201 6.951249 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781766 4.309115 6.827454 4.543664 4.997736 22 C 6.662612 7.301203 1.373788 8.015463 8.567294 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809671 1.470285 9.275882 9.177871 25 C 4.912166 4.342334 7.250508 5.585152 5.076780 26 C 9.127196 9.158423 2.511253 10.494131 10.525074 27 C 8.140911 7.606737 2.482740 9.439739 8.975046 28 C 10.326639 10.156586 3.780623 11.685510 11.535636 29 C 9.462355 8.776057 3.762771 10.744378 10.134187 30 C 10.482944 9.991071 4.273865 11.805227 11.364141 31 C 11.829585 11.210145 5.702428 13.137345 12.573373 32 H 2.737798 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893255 4.122134 4.798116 4.169419 5.116661 35 H 4.551247 3.846314 4.098241 5.569469 4.994497 36 H 3.348451 3.009596 5.347763 4.130449 3.848967 37 H 4.528414 4.636722 4.297044 5.490399 5.579893 38 H 4.023032 2.900096 4.938678 5.077833 4.220805 39 H 3.352757 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714914 4.803137 7.102334 4.405328 5.371419 43 H 7.581392 8.341026 2.220567 8.923285 9.593641 44 H 5.798489 4.892560 7.953098 6.368141 5.533621 45 H 9.240641 9.541337 2.745902 10.611862 10.883758 46 H 7.391001 6.660410 2.670817 8.642624 8.014212 47 H 11.251048 11.180443 4.655795 12.619619 12.559109 48 H 9.810329 8.867561 4.630082 11.036498 10.190923 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077951 8.854755 0.000000 24 C 7.822920 2.538639 9.811934 0.000000 25 C 2.090977 7.663041 5.632901 7.946353 0.000000 26 C 8.830633 3.025701 11.106254 1.403773 9.025272 27 C 8.031118 3.778099 9.783545 1.403212 7.805884 28 C 9.876368 4.409679 12.213743 2.425948 9.857849 29 C 9.165594 4.960028 11.018945 2.426825 8.749873 30 C 10.033511 5.219238 12.179918 2.803774 9.736802 31 C 11.262218 6.624175 13.451623 4.232355 10.816416 32 H 4.950274 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824956 6.132055 4.663240 3.871271 34 H 2.646829 4.614796 5.108141 6.064811 4.137726 35 H 6.410499 4.871162 5.727888 4.901402 6.527615 36 H 6.153626 5.781470 4.316404 6.398546 6.582248 37 H 7.009700 4.633990 5.933046 5.355798 7.593166 38 H 3.677172 5.671234 5.124638 5.634727 3.139007 39 H 4.687873 7.285993 3.372942 7.434721 4.277022 40 H 5.057936 8.515103 2.162728 9.989811 6.336207 41 H 5.779427 9.439991 2.145514 9.850580 5.539735 42 H 1.081145 6.945168 5.175635 8.212567 3.150593 43 H 7.615046 1.080595 9.826142 2.948869 8.471597 44 H 3.136721 8.480728 6.223405 8.507930 1.081489 45 H 8.950157 2.727992 11.343148 2.165823 9.370894 46 H 7.464081 4.044413 8.887669 2.147325 7.138228 47 H 10.706995 5.068362 13.198928 3.408810 10.747315 48 H 9.519494 5.902180 11.178845 3.409979 8.883767 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709257 5.018267 6.821876 6.252967 7.061949 34 H 7.066418 6.556471 8.293555 7.862312 8.651154 35 H 6.254625 4.670137 7.192386 5.859885 7.028214 36 H 7.706293 6.351238 8.763598 7.593658 8.719454 37 H 6.540812 5.517290 7.632635 6.772094 7.738321 38 H 6.935343 5.327438 7.797732 6.402700 7.570101 39 H 8.812970 7.053321 9.703388 8.130303 9.404403 40 H 11.149511 10.261403 12.389635 11.593488 12.598816 41 H 11.224029 9.516270 12.161630 10.597845 11.881633 42 H 9.152951 8.578564 10.278503 9.768762 10.564586 43 H 2.917314 4.325189 4.254350 5.325433 5.300757 44 H 9.584311 8.219601 10.304753 9.043052 10.060155 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381643 3.252018 0.000000 34 H 10.014251 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527125 1.776036 37 H 9.046016 2.473907 4.854754 4.877653 1.774137 38 H 8.739863 4.034339 2.600868 3.460905 3.492481 39 H 10.554827 4.319098 4.530184 4.581186 3.546099 40 H 13.957619 4.494127 6.149624 4.650799 6.438537 41 H 13.028019 5.806059 6.602122 6.116137 5.556532 42 H 11.839129 4.914936 3.580438 2.546761 6.846244 43 H 6.635086 5.143173 4.667333 5.397663 5.926733 44 H 11.043183 6.969127 4.766307 5.189946 7.122161 45 H 4.580847 6.844875 5.869331 7.053051 6.735455 46 H 4.596605 5.573738 4.579918 6.083571 3.784440 47 H 2.676157 8.956406 7.686174 9.113831 8.220995 48 H 2.676175 8.048881 6.773252 8.408180 6.060865 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412314 0.000000 40 H 4.931733 6.133109 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420213 7.187040 4.508469 5.357815 4.701334 43 H 6.815380 5.592314 6.667696 8.347307 9.354731 44 H 7.266266 8.338895 3.663048 4.661384 7.154443 45 H 8.031102 6.780926 7.434417 9.307912 11.178501 46 H 5.501865 4.871580 4.463159 6.051686 9.516068 47 H 9.757551 8.561733 8.811074 10.753983 13.285797 48 H 7.827117 7.163618 6.518328 8.116606 11.943074 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610415 0.000000 44 H 5.807391 4.167790 9.291554 0.000000 45 H 11.655228 9.150285 2.249895 10.011702 0.000000 46 H 8.507532 8.072151 4.798738 7.528687 4.298429 47 H 13.207478 11.062047 4.700784 11.199803 2.451540 48 H 10.549790 10.209387 6.348171 9.062030 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741163 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361555794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3139. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2469 951. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000003223 -0.000002116 2 9 0.000000318 -0.000002326 -0.000000764 3 9 -0.000000147 0.000001407 -0.000000196 4 8 -0.000000201 0.000001481 0.000000587 5 7 0.000000051 -0.000001068 0.000002839 6 7 0.000000156 -0.000000244 -0.000001439 7 7 -0.000000169 0.000000393 0.000003847 8 7 -0.000000051 -0.000000985 0.000005244 9 7 -0.000000264 0.000002461 -0.000000053 10 6 -0.000000005 0.000000116 0.000000065 11 6 0.000000092 -0.000000381 -0.000001649 12 6 0.000000088 -0.000001300 0.000001329 13 6 -0.000000066 0.000000397 0.000000016 14 6 -0.000000020 0.000001078 -0.000002868 15 6 0.000000133 -0.000001011 -0.000001600 16 6 0.000000092 -0.000000795 -0.000000409 17 6 -0.000000272 0.000001980 0.000000331 18 6 0.000000181 -0.000001259 -0.000001425 19 6 0.000000118 -0.000000489 -0.000000454 20 6 -0.000000293 0.000002338 0.000000291 21 6 0.000000077 -0.000001914 0.000003864 22 6 0.000000404 -0.000002741 -0.000001850 23 6 -0.000000151 0.000001097 -0.000000178 24 6 0.000000089 -0.000000444 -0.000001177 25 6 -0.000000280 0.000000129 0.000005142 26 6 0.000000264 -0.000001346 -0.000001276 27 6 -0.000000119 0.000001247 -0.000000764 28 6 0.000000145 -0.000000611 -0.000001027 29 6 -0.000000194 0.000002000 -0.000000447 30 6 -0.000000103 0.000001060 -0.000000573 31 6 -0.000000301 0.000001798 -0.000000229 32 1 0.000000245 -0.000001350 -0.000002138 33 1 0.000000127 -0.000001504 0.000001439 34 1 0.000000271 -0.000002515 0.000000891 35 1 -0.000000146 0.000002081 -0.000002457 36 1 -0.000000075 0.000001581 -0.000002907 37 1 0.000000071 0.000000720 -0.000004099 38 1 -0.000000248 0.000001539 0.000001806 39 1 -0.000000380 0.000002942 0.000000664 40 1 0.000000199 -0.000001466 -0.000000813 41 1 -0.000000458 0.000003564 0.000000542 42 1 0.000000213 -0.000003058 0.000003488 43 1 0.000000521 -0.000003799 -0.000002051 44 1 -0.000000378 0.000001174 0.000006104 45 1 0.000000381 -0.000002644 -0.000001636 46 1 -0.000000217 0.000001939 -0.000000653 47 1 0.000000192 -0.000001328 -0.000001115 48 1 -0.000000399 0.000003279 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006104 RMS 0.000001648 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 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 1.82D-11 DEPred=-8.26D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 6.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-5.78486921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63606 0.36394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 -0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 -0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 -0.00000 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1.98166 -0.00000 -0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 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-0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 -0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 -0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D88 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00171 D89 -3.11642 0.00000 0.00001 0.00000 0.00001 -3.11641 D90 0.02554 0.00000 0.00001 0.00000 0.00001 0.02555 D91 0.02441 0.00000 0.00001 0.00000 0.00001 0.02442 D92 -3.11682 0.00000 0.00001 0.00000 0.00001 -3.11680 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 -0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 -0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 0.00000 -0.00000 0.00000 -3.14075 D102 0.00257 0.00000 0.00000 0.00000 0.00000 0.00257 D103 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 0.00000 -0.00000 -0.00000 -0.00000 3.13948 D112 -0.00127 -0.00000 -0.00000 0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.168253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715036 2.562902 2 9 0 -3.569146 -1.141900 1.732310 3 9 0 -7.010467 -1.112028 -1.437631 4 8 0 -0.873478 0.289538 -1.258817 5 7 0 -2.130166 2.040753 0.730051 6 7 0 1.550133 -1.017925 0.230143 7 7 0 -1.822776 2.742870 -0.383019 8 7 0 -3.484077 3.761737 0.750048 9 7 0 8.660248 0.931229 -1.670432 10 6 0 -1.561192 -0.210091 -0.138942 11 6 0 -0.886809 -1.562550 0.256359 12 6 0 -1.437746 0.801623 1.025189 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805405 -2.514186 -0.940390 15 6 0 0.478308 -1.383654 0.866433 16 6 0 -3.968969 -0.907081 0.462163 17 6 0 -3.519360 -0.243075 -1.770074 18 6 0 2.652042 -0.968851 1.055479 19 6 0 -5.304213 -1.134361 0.171254 20 6 0 -4.851053 -0.457112 -2.113410 21 6 0 -3.121548 2.659959 1.389452 22 6 0 2.404127 -1.316492 2.361226 23 6 0 -5.722502 -0.899728 -1.130323 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665002 3.762550 -0.327536 26 6 0 5.114077 -0.524563 1.273158 27 6 0 4.033038 -0.209987 -0.863107 28 6 0 6.325897 -0.140884 0.723259 29 6 0 5.239915 0.175329 -1.424887 30 6 0 6.396340 0.212342 -0.632993 31 6 0 7.644087 0.608543 -1.204830 32 1 0 -1.527239 -2.012062 1.021185 33 1 0 -0.379693 1.026515 1.181839 34 1 0 -1.858873 0.401614 1.947336 35 1 0 -0.152151 -2.101160 -1.710376 36 1 0 -1.796912 -2.678391 -1.369980 37 1 0 -0.404151 -3.480199 -0.623035 38 1 0 -1.071872 1.244849 -1.315707 39 1 0 -2.815574 0.094691 -2.522315 40 1 0 -5.989141 -1.481727 0.935488 41 1 0 -5.210965 -0.286978 -3.121830 42 1 0 -3.534984 2.283534 2.314789 43 1 0 3.087242 -1.361428 3.197301 44 1 0 -2.679239 4.528698 -1.090709 45 1 0 5.081664 -0.795638 2.323118 46 1 0 3.134206 -0.240160 -1.468365 47 1 0 7.219907 -0.113397 1.336959 48 1 0 5.293166 0.448417 -2.473469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076295 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336562 8.722053 3.130552 4.811447 7 N 5.931088 4.755614 6.548632 2.772548 1.351436 8 N 7.156873 5.001774 6.401168 4.786119 2.189809 9 N 9.352730 12.862138 15.805075 9.564158 11.109744 10 C 3.861729 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672947 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916041 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979988 4.400999 5.659782 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843440 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140694 5.872959 23 C 7.497744 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641259 11.141070 5.200821 6.618311 25 C 7.073220 5.395746 6.623963 4.017294 2.090244 26 C 4.702502 8.717240 12.437767 6.551677 7.704211 27 C 4.977127 8.086894 11.095168 4.947727 6.751968 28 C 6.077594 9.996604 13.545153 7.479632 8.732960 29 C 6.294650 9.450002 12.317845 6.116714 7.902003 30 C 6.767109 10.331483 13.496069 7.297114 8.826227 31 C 8.191692 11.722945 14.757050 8.523707 10.066330 32 H 2.767193 2.330722 6.076317 3.305023 4.107747 33 H 3.271518 3.895851 7.443262 2.596875 2.072908 34 H 3.416534 2.313807 6.347285 3.356036 2.059651 35 H 4.384795 4.944504 6.934643 2.537647 5.198430 36 H 4.784304 3.889193 5.444192 3.110256 5.176052 37 H 3.821167 4.586119 7.065070 3.851675 5.940613 38 H 5.208540 4.606882 6.390356 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867137 3.474774 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186273 6.699515 44 H 8.006400 6.396644 7.120230 4.610804 3.131536 45 H 4.433270 8.677872 12.667398 7.033604 7.911604 46 H 4.909592 7.482806 10.182116 4.047965 6.144039 47 H 6.775665 10.845174 14.532693 8.509012 9.614186 48 H 7.118505 9.937719 12.445374 6.287139 8.240385 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613483 10.716029 12.702564 0.000000 10 C 3.235609 2.974555 4.501468 10.398361 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587517 2.428937 3.609078 10.452400 1.547258 13 C 4.676027 3.424879 4.416610 11.840971 1.535096 14 C 3.026138 5.383525 7.029942 10.099626 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317710 4.702751 12.939261 2.577695 17 C 5.504637 3.703807 4.731890 12.236494 2.548745 18 C 1.377602 5.989169 7.753948 6.865817 4.444513 19 C 6.855588 5.240280 5.255442 14.236033 3.867906 20 C 6.839732 4.733350 5.278893 13.589664 3.844831 21 C 6.057675 2.198939 1.324455 12.294800 3.606645 22 C 2.315159 6.471168 7.940734 7.774675 4.816505 23 C 7.399734 5.388399 5.502327 14.508880 4.333005 24 C 2.454786 6.709733 8.604543 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750789 4.127450 26 C 3.746062 7.844677 9.621552 4.833155 6.830237 27 C 2.830684 6.575743 8.653547 4.833759 5.640906 28 C 4.880603 8.714400 10.557782 3.511179 7.934378 29 C 4.216333 7.586788 9.679912 3.511461 6.932334 30 C 5.073882 8.603483 10.589318 2.591980 7.984038 31 C 6.468448 9.739210 11.730312 1.163398 9.302873 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968112 2.734437 4.159938 9.479719 2.160925 34 H 4.072489 3.303534 3.919849 11.136456 2.194391 35 H 2.799426 5.293155 7.178369 9.319622 2.833892 36 H 4.064512 5.510429 6.986866 11.066699 2.768307 37 H 3.257289 6.387228 7.988551 10.135140 3.502384 38 H 3.792719 1.917766 4.052259 9.743631 1.934183 39 H 5.279521 3.546137 4.960089 11.537764 2.710504 40 H 7.586388 6.078180 5.814091 15.073745 4.730559 41 H 7.581719 5.306683 5.862225 14.000041 4.714273 42 H 6.411225 3.228129 2.153158 12.900946 4.016817 43 H 3.359273 7.332954 8.684359 7.746580 5.836440 44 H 7.099103 2.103221 2.150437 11.910577 4.961050 45 H 4.111163 8.216782 9.829351 5.633541 7.108596 46 H 2.449313 5.886265 8.046006 5.652444 4.880065 47 H 5.847183 9.637775 11.398966 3.494314 8.904793 48 H 4.844582 7.763448 9.920139 3.495027 7.270893 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914871 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582773 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689293 8.338091 6.625607 4.732210 27 C 5.223747 5.875244 7.086123 5.359649 4.123700 28 C 7.366293 7.826471 9.445889 7.697777 5.979906 29 C 6.586620 7.140467 8.356292 6.634314 5.509399 30 C 7.548871 8.029305 9.459580 7.706723 6.310197 31 C 8.923279 9.353607 10.760047 9.011952 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751509 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408191 5.626057 43 H 4.947997 5.465563 7.199421 5.796727 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362572 6.836562 8.595457 6.947048 4.864009 46 H 4.570772 5.310920 6.255404 4.579355 3.716538 47 H 8.305817 8.711454 10.422773 8.680769 6.876344 48 H 7.048975 7.594113 8.615196 6.951253 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827455 4.543666 4.997736 22 C 6.662613 7.301203 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809671 1.470285 9.275881 9.177871 25 C 4.912169 4.342335 7.250506 5.585155 5.076782 26 C 9.127198 9.158424 2.511253 10.494132 10.525075 27 C 8.140908 7.606733 2.482740 9.439736 8.975043 28 C 10.326640 10.156586 3.780623 11.685511 11.535636 29 C 9.462352 8.776053 3.762771 10.744375 10.134183 30 C 10.482943 9.991069 4.273865 11.805226 11.364139 31 C 11.829583 11.210143 5.702428 13.137343 12.573371 32 H 2.737797 3.858626 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569468 4.994498 36 H 3.348450 3.009596 5.347762 4.130448 3.848967 37 H 4.528412 4.636723 4.297044 5.490397 5.579893 38 H 4.023033 2.900097 4.938677 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803135 7.102335 4.405328 5.371418 43 H 7.581393 8.341026 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953095 6.368145 5.533624 45 H 9.240645 9.541340 2.745902 10.611866 10.883761 46 H 7.390995 6.660404 2.670816 8.642619 8.014207 47 H 11.251051 11.180444 4.655795 12.619621 12.559111 48 H 9.810324 8.867556 4.630082 11.036494 10.190918 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822920 2.538639 9.811934 0.000000 25 C 2.090977 7.663040 5.632904 7.946350 0.000000 26 C 8.830640 3.025702 11.106255 1.403773 9.025277 27 C 8.031109 3.778099 9.783542 1.403212 7.805871 28 C 9.876373 4.409679 12.213743 2.425948 9.857852 29 C 9.165585 4.960028 11.018942 2.426825 8.749860 30 C 10.033509 5.219238 12.179916 2.803774 9.736796 31 C 11.262215 6.624175 13.451622 4.232355 10.816410 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198282 3.824956 6.132055 4.663241 3.871271 34 H 2.646829 4.614798 5.108140 6.064813 4.137726 35 H 6.410500 4.871161 5.727889 4.901401 6.527615 36 H 6.153626 5.781470 4.316403 6.398546 6.582248 37 H 7.009700 4.633990 5.933045 5.355798 7.593166 38 H 3.677171 5.671233 5.124640 5.634725 3.139006 39 H 4.687872 7.285993 3.372942 7.434720 4.277022 40 H 5.057938 8.515103 2.162728 9.989811 6.336211 41 H 5.779426 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175634 8.212568 3.150593 43 H 7.615047 1.080595 9.826142 2.948869 8.471595 44 H 3.136721 8.480726 6.223409 8.507926 1.081489 45 H 8.950171 2.727993 11.343151 2.165823 9.370906 46 H 7.464065 4.044413 8.887664 2.147325 7.138207 47 H 10.707005 5.068363 13.198930 3.408810 10.747323 48 H 9.519480 5.902180 11.178841 3.409979 8.883747 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709263 5.018260 6.821881 6.252961 7.061948 34 H 7.066424 6.556467 8.293560 7.862308 8.651154 35 H 6.254622 4.670139 7.192383 5.859887 7.028213 36 H 7.706291 6.351240 8.763596 7.593659 8.719453 37 H 6.540808 5.517296 7.632632 6.772099 7.738322 38 H 6.935345 5.327429 7.797733 6.402691 7.570097 39 H 8.812971 7.053317 9.703389 8.130299 9.404401 40 H 11.149513 10.261400 12.389636 11.593486 12.598816 41 H 11.224030 9.516267 12.161630 10.597841 11.881632 42 H 9.152959 8.578557 10.278510 9.768754 10.564585 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584315 8.219586 10.304755 9.043036 10.060148 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381642 3.252017 0.000000 34 H 10.014251 2.606447 1.778893 0.000000 35 H 8.269183 3.059450 4.266032 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527124 1.776036 37 H 9.046017 2.473907 4.854754 4.877652 1.774137 38 H 8.739858 4.034339 2.600869 3.460905 3.492482 39 H 10.554825 4.319098 4.530184 4.581185 3.546101 40 H 13.957618 4.494127 6.149624 4.650798 6.438537 41 H 13.028016 5.806059 6.602122 6.116136 5.556533 42 H 11.839128 4.914936 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667332 5.397664 5.926733 44 H 11.043174 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869342 7.053062 6.735450 46 H 4.596605 5.573738 4.579905 6.083562 3.784446 47 H 2.676157 8.956405 7.686182 9.113838 8.220991 48 H 2.676175 8.048881 6.773242 8.408173 6.060869 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420212 7.187040 4.508469 5.357813 4.701335 43 H 6.815380 5.592314 6.667694 8.347306 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154448 45 H 8.031098 6.780918 7.434423 9.307915 11.178505 46 H 5.501870 4.871591 4.463144 6.051679 9.516064 47 H 9.757548 8.561728 8.811077 10.753985 13.285800 48 H 7.827121 7.163626 6.518315 8.116599 11.943070 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485518 7.610417 0.000000 44 H 5.807394 4.167790 9.291550 0.000000 45 H 11.655231 9.150300 2.249896 10.011713 0.000000 46 H 8.507527 8.072137 4.798737 7.528664 4.298429 47 H 13.207480 11.062058 4.700784 11.199809 2.451540 48 H 10.549785 10.209374 6.348170 9.062007 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361555324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2812 2588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2765 1515. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000003100 -0.000002101 2 9 0.000000317 -0.000002333 -0.000000740 3 9 -0.000000153 0.000001408 -0.000000200 4 8 -0.000000220 0.000001511 0.000000602 5 7 0.000000154 -0.000000917 0.000002675 6 7 0.000000155 -0.000000179 -0.000001467 7 7 -0.000000399 0.000000323 0.000003995 8 7 -0.000000214 -0.000000887 0.000005178 9 7 -0.000000338 0.000002439 -0.000000011 10 6 -0.000000009 0.000000100 0.000000106 11 6 0.000000079 -0.000000374 -0.000001722 12 6 0.000000038 -0.000001245 0.000001344 13 6 -0.000000033 0.000000402 -0.000000007 14 6 -0.000000028 0.000001075 -0.000002855 15 6 0.000000125 -0.000001128 -0.000001588 16 6 0.000000107 -0.000000788 -0.000000407 17 6 -0.000000269 0.000001984 0.000000332 18 6 0.000000210 -0.000001220 -0.000001278 19 6 0.000000053 -0.000000489 -0.000000516 20 6 -0.000000305 0.000002334 0.000000301 21 6 0.000000209 -0.000002155 0.000003969 22 6 0.000000389 -0.000002836 -0.000001923 23 6 -0.000000104 0.000001097 -0.000000140 24 6 0.000000075 -0.000000448 -0.000001159 25 6 -0.000000013 0.000000120 0.000005046 26 6 0.000000239 -0.000001334 -0.000001300 27 6 -0.000000133 0.000001228 -0.000000761 28 6 0.000000101 -0.000000614 -0.000000979 29 6 -0.000000248 0.000001980 -0.000000491 30 6 -0.000000160 0.000001031 -0.000000500 31 6 -0.000000055 0.000001875 -0.000000364 32 1 0.000000248 -0.000001364 -0.000002121 33 1 0.000000121 -0.000001520 0.000001435 34 1 0.000000278 -0.000002529 0.000000896 35 1 -0.000000145 0.000002085 -0.000002457 36 1 -0.000000086 0.000001575 -0.000002913 37 1 0.000000079 0.000000717 -0.000004103 38 1 -0.000000251 0.000001522 0.000001805 39 1 -0.000000384 0.000002941 0.000000655 40 1 0.000000215 -0.000001464 -0.000000808 41 1 -0.000000448 0.000003565 0.000000549 42 1 0.000000187 -0.000003042 0.000003523 43 1 0.000000508 -0.000003812 -0.000002068 44 1 -0.000000413 0.000001210 0.000006101 45 1 0.000000379 -0.000002627 -0.000001622 46 1 -0.000000218 0.000001923 -0.000000660 47 1 0.000000199 -0.000001308 -0.000001109 48 1 -0.000000385 0.000003268 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000033 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= -2.32D-11 DEPred=-2.17D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-8.82875747D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46619 0.53381 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 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2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 -0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 0.00000 2.08606 A65 2.07164 -0.00000 -0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 -0.00000 0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 -0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.469840D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562901 2 9 0 -3.569146 -1.141900 1.732310 3 9 0 -7.010468 -1.112027 -1.437630 4 8 0 -0.873478 0.289538 -1.258818 5 7 0 -2.130165 2.040753 0.730051 6 7 0 1.550133 -1.017925 0.230143 7 7 0 -1.822776 2.742869 -0.383019 8 7 0 -3.484075 3.761738 0.750050 9 7 0 8.660248 0.931231 -1.670431 10 6 0 -1.561192 -0.210091 -0.138943 11 6 0 -0.886810 -1.562551 0.256358 12 6 0 -1.437746 0.801623 1.025189 13 6 0 -3.038174 -0.457744 -0.476160 14 6 0 -0.805406 -2.514186 -0.940392 15 6 0 0.478308 -1.383655 0.866432 16 6 0 -3.968969 -0.907081 0.462163 17 6 0 -3.519361 -0.243075 -1.770074 18 6 0 2.652041 -0.968853 1.055478 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851053 -0.457111 -2.113410 21 6 0 -3.121546 2.659959 1.389453 22 6 0 2.404127 -1.316495 2.361225 23 6 0 -5.722502 -0.899727 -1.130322 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665002 3.762550 -0.327535 26 6 0 5.114075 -0.524557 1.273160 27 6 0 4.033039 -0.209993 -0.863109 28 6 0 6.325896 -0.140878 0.723261 29 6 0 5.239916 0.175324 -1.424888 30 6 0 6.396340 0.212343 -0.632992 31 6 0 7.644087 0.608545 -1.204829 32 1 0 -1.527239 -2.012062 1.021184 33 1 0 -0.379692 1.026514 1.181838 34 1 0 -1.858872 0.401613 1.947336 35 1 0 -0.152151 -2.101159 -1.710378 36 1 0 -1.796912 -2.678391 -1.369982 37 1 0 -0.404151 -3.480199 -0.623038 38 1 0 -1.071873 1.244849 -1.315707 39 1 0 -2.815575 0.094692 -2.522315 40 1 0 -5.989141 -1.481726 0.935489 41 1 0 -5.210966 -0.286977 -3.121829 42 1 0 -3.534982 2.283535 2.314791 43 1 0 3.087242 -1.361432 3.197299 44 1 0 -2.679239 4.528698 -1.090708 45 1 0 5.081661 -0.795627 2.323121 46 1 0 3.134208 -0.240171 -1.468368 47 1 0 7.219904 -0.113386 1.336963 48 1 0 5.293169 0.448407 -2.473472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076296 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336562 8.722053 3.130552 4.811446 7 N 5.931089 4.755613 6.548631 2.772548 1.351436 8 N 7.156874 5.001774 6.401169 4.786119 2.189809 9 N 9.352730 12.862138 15.805076 9.564158 11.109742 10 C 3.861729 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672948 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082249 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484636 17 C 6.259459 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260289 9.979988 4.401000 5.659782 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140695 5.872959 23 C 7.497744 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641258 11.141071 5.200822 6.618310 25 C 7.073221 5.395745 6.623963 4.017294 2.090244 26 C 4.702502 8.717239 12.437767 6.551676 7.704207 27 C 4.977127 8.086894 11.095169 4.947729 6.751970 28 C 6.077594 9.996603 13.545153 7.479631 8.732956 29 C 6.294650 9.450002 12.317846 6.116716 7.902005 30 C 6.767109 10.331482 13.496069 7.297114 8.826226 31 C 8.191692 11.722944 14.757050 8.523707 10.066329 32 H 2.767193 2.330722 6.076317 3.305023 4.107748 33 H 3.271519 3.895850 7.443262 2.596875 2.072908 34 H 3.416535 2.313807 6.347285 3.356036 2.059651 35 H 4.384795 4.944505 6.934643 2.537647 5.198429 36 H 4.784303 3.889194 5.444193 3.110255 5.176052 37 H 3.821167 4.586119 7.065070 3.851675 5.940613 38 H 5.208541 4.606881 6.390355 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867137 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699516 44 H 8.006401 6.396643 7.120229 4.610803 3.131536 45 H 4.433271 8.677869 12.667396 7.033602 7.911597 46 H 4.909592 7.482807 10.182118 4.047969 6.144045 47 H 6.775665 10.845171 14.532692 8.509011 9.614180 48 H 7.118505 9.937720 12.445376 6.287142 8.240389 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613483 10.716028 12.702562 0.000000 10 C 3.235609 2.974555 4.501468 10.398361 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587516 2.428937 3.609078 10.452399 1.547258 13 C 4.676027 3.424878 4.416611 11.840971 1.535096 14 C 3.026138 5.383524 7.029942 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317709 4.702751 12.939260 2.577695 17 C 5.504637 3.703806 4.731891 12.236494 2.548745 18 C 1.377602 5.989169 7.753947 6.865817 4.444513 19 C 6.855588 5.240279 5.255443 14.236033 3.867907 20 C 6.839733 4.733349 5.278894 13.589665 3.844831 21 C 6.057674 2.198939 1.324455 12.294798 3.606645 22 C 2.315159 6.471169 7.940734 7.774675 4.816505 23 C 7.399734 5.388398 5.502327 14.508881 4.333005 24 C 2.454786 6.709733 8.604542 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750787 4.127449 26 C 3.746062 7.844674 9.621546 4.833155 6.830235 27 C 2.830684 6.575747 8.653550 4.833759 5.640908 28 C 4.880603 8.714396 10.557777 3.511179 7.934377 29 C 4.216333 7.586791 9.679915 3.511461 6.932335 30 C 5.073882 8.603483 10.589316 2.591980 7.984037 31 C 6.468448 9.739210 11.730310 1.163398 9.302873 32 H 3.329305 4.966739 6.102417 10.940414 2.143396 33 H 2.968111 2.734437 4.159938 9.479717 2.160925 34 H 4.072488 3.303534 3.919849 11.136454 2.194391 35 H 2.799427 5.293154 7.178369 9.319623 2.833892 36 H 4.064512 5.510428 6.986867 11.066699 2.768307 37 H 3.257290 6.387228 7.988551 10.135141 3.502384 38 H 3.792719 1.917766 4.052259 9.743631 1.934183 39 H 5.279522 3.546136 4.960090 11.537765 2.710504 40 H 7.586388 6.078179 5.814091 15.073745 4.730559 41 H 7.581719 5.306682 5.862225 14.000042 4.714273 42 H 6.411224 3.228129 2.153159 12.900944 4.016818 43 H 3.359273 7.332956 8.684360 7.746580 5.836440 44 H 7.099103 2.103221 2.150437 11.910576 4.961049 45 H 4.111163 8.216776 9.829342 5.633541 7.108594 46 H 2.449313 5.886272 8.046013 5.652444 4.880068 47 H 5.847183 9.637769 11.398958 3.494314 8.904791 48 H 4.844582 7.763454 9.920144 3.495027 7.270895 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914871 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534025 3.634218 6.128985 5.439054 22 C 3.914240 4.586001 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582772 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689290 8.338090 6.625609 4.732210 27 C 5.223746 5.875246 7.086124 5.359648 4.123700 28 C 7.366293 7.826468 9.445888 7.697778 5.979906 29 C 6.586620 7.140469 8.356293 6.634313 5.509399 30 C 7.548871 8.029303 9.459580 7.706724 6.310197 31 C 8.923279 9.353606 10.760047 9.011953 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626057 43 H 4.947996 5.465563 7.199421 5.796726 3.498567 44 H 6.490816 4.461997 5.036974 7.289448 6.982579 45 H 6.362572 6.836556 8.595455 6.947051 4.864009 46 H 4.570772 5.310925 6.255407 4.579352 3.716538 47 H 8.305817 8.711449 10.422771 8.680771 6.876344 48 H 7.048975 7.594116 8.615197 6.951252 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827454 4.543666 4.997737 22 C 6.662612 7.301203 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809671 1.470285 9.275881 9.177871 25 C 4.912169 4.342335 7.250506 5.585155 5.076781 26 C 9.127197 9.158423 2.511253 10.494131 10.525074 27 C 8.140909 7.606735 2.482740 9.439737 8.975044 28 C 10.326639 10.156586 3.780624 11.685510 11.535636 29 C 9.462353 8.776055 3.762771 10.744376 10.134185 30 C 10.482943 9.991070 4.273865 11.805226 11.364139 31 C 11.829583 11.210143 5.702428 13.137344 12.573372 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347763 4.130448 3.848967 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102334 4.405330 5.371420 43 H 7.581392 8.341026 2.220567 8.923286 9.593642 44 H 5.798491 4.892561 7.953096 6.368144 5.533623 45 H 9.240643 9.541338 2.745902 10.611864 10.883759 46 H 7.390997 6.660406 2.670816 8.642621 8.014209 47 H 11.251049 11.180443 4.655795 12.619619 12.559110 48 H 9.810325 8.867558 4.630082 11.036495 10.190920 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822919 2.538639 9.811934 0.000000 25 C 2.090977 7.663040 5.632903 7.946349 0.000000 26 C 8.830635 3.025702 11.106254 1.403773 9.025272 27 C 8.031111 3.778099 9.783543 1.403212 7.805875 28 C 9.876368 4.409679 12.213743 2.425948 9.857847 29 C 9.165586 4.960028 11.018943 2.426825 8.749863 30 C 10.033507 5.219238 12.179917 2.803774 9.736795 31 C 11.262213 6.624175 13.451622 4.232355 10.816408 32 H 4.950275 4.211313 4.844224 5.688429 6.038186 33 H 3.198282 3.824957 6.132055 4.663239 3.871271 34 H 2.646829 4.614798 5.108140 6.064811 4.137726 35 H 6.410500 4.871161 5.727889 4.901401 6.527615 36 H 6.153626 5.781470 4.316403 6.398546 6.582248 37 H 7.009700 4.633990 5.933046 5.355799 7.593166 38 H 3.677172 5.671234 5.124640 5.634725 3.139006 39 H 4.687873 7.285994 3.372942 7.434721 4.277022 40 H 5.057939 8.515103 2.162728 9.989811 6.336210 41 H 5.779427 9.439991 2.145514 9.850579 5.539736 42 H 1.081145 6.945170 5.175636 8.212566 3.150593 43 H 7.615047 1.080595 9.826142 2.948869 8.471597 44 H 3.136721 8.480727 6.223408 8.507926 1.081489 45 H 8.950163 2.727993 11.343150 2.165823 9.370898 46 H 7.464071 4.044413 8.887666 2.147325 7.138214 47 H 10.706997 5.068363 13.198929 3.408810 10.747316 48 H 9.519484 5.902180 11.178842 3.409979 8.883753 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709259 5.018262 6.821877 6.252963 7.061947 34 H 7.066420 6.556468 8.293557 7.862308 8.651153 35 H 6.254623 4.670138 7.192384 5.859886 7.028214 36 H 7.706292 6.351239 8.763598 7.593658 8.719454 37 H 6.540811 5.517294 7.632635 6.772097 7.738323 38 H 6.935343 5.327432 7.797731 6.402693 7.570097 39 H 8.812971 7.053319 9.703388 8.130300 9.404401 40 H 11.149512 10.261401 12.389635 11.593486 12.598815 41 H 11.224030 9.516269 12.161630 10.597843 11.881632 42 H 9.152953 8.578558 10.278504 9.768755 10.564583 43 H 2.917315 4.325189 4.254350 5.325433 5.300758 44 H 9.584310 8.219591 10.304750 9.043040 10.060147 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381641 3.252017 0.000000 34 H 10.014249 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716631 4.527125 1.776036 37 H 9.046018 2.473907 4.854753 4.877653 1.774137 38 H 8.739858 4.034339 2.600869 3.460905 3.492481 39 H 10.554825 4.319098 4.530184 4.581185 3.546101 40 H 13.957618 4.494127 6.149624 4.650798 6.438537 41 H 13.028017 5.806059 6.602122 6.116136 5.556533 42 H 11.839125 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667333 5.397665 5.926732 44 H 11.043174 6.969127 4.766306 5.189946 7.122160 45 H 4.580847 6.844875 5.869336 7.053056 6.735453 46 H 4.596605 5.573738 4.579910 6.083566 3.784443 47 H 2.676157 8.956406 7.686176 9.113834 8.220993 48 H 2.676175 8.048881 6.773245 8.408175 6.060867 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701336 43 H 6.815379 5.592313 6.667696 8.347307 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154447 45 H 8.031101 6.780923 7.434420 9.307914 11.178503 46 H 5.501867 4.871586 4.463150 6.051682 9.516065 47 H 9.757550 8.561732 8.811074 10.753984 13.285798 48 H 7.827119 7.163623 6.518319 8.116602 11.943071 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610417 0.000000 44 H 5.807393 4.167791 9.291552 0.000000 45 H 11.655230 9.150292 2.249896 10.011705 0.000000 46 H 8.507530 8.072142 4.798738 7.528672 4.298429 47 H 13.207479 11.062050 4.700784 11.199802 2.451540 48 H 10.549787 10.209378 6.348171 9.062014 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361478953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2837 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2390 2250. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000003133 -0.000002114 2 9 0.000000313 -0.000002331 -0.000000751 3 9 -0.000000157 0.000001407 -0.000000203 4 8 -0.000000207 0.000001464 0.000000609 5 7 0.000000021 -0.000001047 0.000002971 6 7 0.000000049 -0.000000242 -0.000001360 7 7 -0.000000173 0.000000374 0.000003719 8 7 -0.000000029 -0.000001165 0.000005240 9 7 -0.000000262 0.000002458 -0.000000050 10 6 0.000000009 0.000000056 0.000000078 11 6 0.000000127 -0.000000384 -0.000001668 12 6 0.000000125 -0.000001378 0.000001308 13 6 -0.000000040 0.000000425 0.000000013 14 6 -0.000000016 0.000001095 -0.000002859 15 6 0.000000208 -0.000001074 -0.000001668 16 6 0.000000100 -0.000000786 -0.000000395 17 6 -0.000000264 0.000001987 0.000000325 18 6 0.000000199 -0.000001183 -0.000001495 19 6 0.000000075 -0.000000491 -0.000000495 20 6 -0.000000300 0.000002340 0.000000281 21 6 0.000000021 -0.000001829 0.000003865 22 6 0.000000412 -0.000002828 -0.000001850 23 6 -0.000000130 0.000001088 -0.000000133 24 6 0.000000100 -0.000000436 -0.000001181 25 6 -0.000000276 0.000000286 0.000005191 26 6 0.000000257 -0.000001340 -0.000001292 27 6 -0.000000104 0.000001245 -0.000000775 28 6 0.000000130 -0.000000582 -0.000001118 29 6 -0.000000130 0.000001991 -0.000000392 30 6 -0.000000042 0.000001083 -0.000000606 31 6 -0.000000413 0.000001765 -0.000000191 32 1 0.000000249 -0.000001354 -0.000002130 33 1 0.000000133 -0.000001495 0.000001436 34 1 0.000000265 -0.000002511 0.000000887 35 1 -0.000000161 0.000002070 -0.000002441 36 1 -0.000000077 0.000001574 -0.000002911 37 1 0.000000072 0.000000725 -0.000004108 38 1 -0.000000270 0.000001550 0.000001817 39 1 -0.000000376 0.000002946 0.000000653 40 1 0.000000214 -0.000001465 -0.000000811 41 1 -0.000000453 0.000003565 0.000000542 42 1 0.000000245 -0.000003040 0.000003439 43 1 0.000000563 -0.000003808 -0.000002006 44 1 -0.000000379 0.000001179 0.000006094 45 1 0.000000371 -0.000002654 -0.000001615 46 1 -0.000000216 0.000001940 -0.000000645 47 1 0.000000186 -0.000001335 -0.000001103 48 1 -0.000000409 0.000003274 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006094 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000019 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= 1.64D-11 DEPred=-1.47D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.17656528D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55443 0.44557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 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-3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.181577D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715038 2.562902 2 9 0 -3.569146 -1.141900 1.732310 3 9 0 -7.010467 -1.112027 -1.437630 4 8 0 -0.873478 0.289538 -1.258817 5 7 0 -2.130165 2.040753 0.730051 6 7 0 1.550133 -1.017925 0.230143 7 7 0 -1.822776 2.742869 -0.383019 8 7 0 -3.484076 3.761738 0.750048 9 7 0 8.660247 0.931231 -1.670431 10 6 0 -1.561192 -0.210092 -0.138942 11 6 0 -0.886810 -1.562551 0.256359 12 6 0 -1.437746 0.801623 1.025189 13 6 0 -3.038173 -0.457744 -0.476160 14 6 0 -0.805406 -2.514186 -0.940391 15 6 0 0.478308 -1.383655 0.866432 16 6 0 -3.968969 -0.907081 0.462163 17 6 0 -3.519360 -0.243075 -1.770074 18 6 0 2.652042 -0.968852 1.055479 19 6 0 -5.304213 -1.134360 0.171254 20 6 0 -4.851053 -0.457112 -2.113410 21 6 0 -3.121546 2.659959 1.389452 22 6 0 2.404127 -1.316495 2.361226 23 6 0 -5.722502 -0.899727 -1.130323 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665001 3.762549 -0.327536 26 6 0 5.114076 -0.524560 1.273159 27 6 0 4.033038 -0.209990 -0.863108 28 6 0 6.325896 -0.140881 0.723260 29 6 0 5.239915 0.175327 -1.424887 30 6 0 6.396340 0.212343 -0.632992 31 6 0 7.644086 0.608545 -1.204829 32 1 0 -1.527239 -2.012062 1.021185 33 1 0 -0.379693 1.026514 1.181839 34 1 0 -1.858873 0.401613 1.947336 35 1 0 -0.152151 -2.101160 -1.710377 36 1 0 -1.796912 -2.678391 -1.369981 37 1 0 -0.404151 -3.480199 -0.623036 38 1 0 -1.071872 1.244849 -1.315707 39 1 0 -2.815574 0.094691 -2.522315 40 1 0 -5.989142 -1.481726 0.935488 41 1 0 -5.210965 -0.286978 -3.121829 42 1 0 -3.534983 2.283535 2.314790 43 1 0 3.087242 -1.361431 3.197300 44 1 0 -2.679239 4.528698 -1.090709 45 1 0 5.081662 -0.795632 2.323120 46 1 0 3.134207 -0.240166 -1.468366 47 1 0 7.219906 -0.113391 1.336961 48 1 0 5.293167 0.448412 -2.473470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076296 3.633796 6.201307 2.932851 0.000000 6 N 2.562360 5.336562 8.722053 3.130552 4.811446 7 N 5.931089 4.755613 6.548631 2.772548 1.351436 8 N 7.156874 5.001774 6.401169 4.786119 2.189809 9 N 9.352730 12.862138 15.805075 9.564158 11.109742 10 C 3.861729 2.898574 5.674035 1.405952 2.478947 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672948 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082249 6.380916 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260289 9.979988 4.401000 5.659782 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959646 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008828 10.154196 5.140695 5.872959 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641258 11.141070 5.200821 6.618310 25 C 7.073221 5.395745 6.623963 4.017294 2.090244 26 C 4.702502 8.717240 12.437767 6.551676 7.704208 27 C 4.977127 8.086894 11.095168 4.947728 6.751968 28 C 6.077594 9.996603 13.545153 7.479631 8.732958 29 C 6.294650 9.450002 12.317845 6.116715 7.902004 30 C 6.767109 10.331483 13.496069 7.297113 8.826226 31 C 8.191692 11.722944 14.757049 8.523707 10.066329 32 H 2.767193 2.330722 6.076317 3.305023 4.107748 33 H 3.271519 3.895850 7.443262 2.596875 2.072908 34 H 3.416535 2.313807 6.347285 3.356036 2.059651 35 H 4.384795 4.944504 6.934643 2.537647 5.198429 36 H 4.784303 3.889193 5.444192 3.110256 5.176052 37 H 3.821167 4.586119 7.065070 3.851675 5.940613 38 H 5.208541 4.606881 6.390355 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867138 3.474774 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186273 6.699516 44 H 8.006401 6.396644 7.120230 4.610803 3.131536 45 H 4.433271 8.677871 12.667397 7.033602 7.911600 46 H 4.909592 7.482806 10.182117 4.047967 6.144041 47 H 6.775665 10.845172 14.532692 8.509011 9.614182 48 H 7.118505 9.937720 12.445375 6.287140 8.240386 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613483 10.716027 12.702562 0.000000 10 C 3.235609 2.974555 4.501468 10.398361 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587517 2.428937 3.609078 10.452399 1.547258 13 C 4.676027 3.424879 4.416610 11.840971 1.535096 14 C 3.026138 5.383525 7.029942 10.099626 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317709 4.702751 12.939260 2.577695 17 C 5.504637 3.703806 4.731891 12.236493 2.548745 18 C 1.377602 5.989169 7.753948 6.865817 4.444513 19 C 6.855588 5.240280 5.255443 14.236033 3.867907 20 C 6.839732 4.733349 5.278893 13.589664 3.844831 21 C 6.057675 2.198939 1.324455 12.294798 3.606645 22 C 2.315159 6.471169 7.940735 7.774675 4.816505 23 C 7.399734 5.388398 5.502327 14.508880 4.333005 24 C 2.454786 6.709733 8.604542 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750787 4.127449 26 C 3.746062 7.844675 9.621549 4.833155 6.830236 27 C 2.830684 6.575745 8.653548 4.833759 5.640907 28 C 4.880603 8.714397 10.557779 3.511179 7.934378 29 C 4.216333 7.586789 9.679913 3.511461 6.932335 30 C 5.073882 8.603482 10.589316 2.591980 7.984037 31 C 6.468448 9.739209 11.730310 1.163398 9.302872 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968111 2.734437 4.159939 9.479717 2.160925 34 H 4.072488 3.303534 3.919849 11.136455 2.194391 35 H 2.799427 5.293154 7.178369 9.319623 2.833892 36 H 4.064512 5.510429 6.986867 11.066699 2.768307 37 H 3.257290 6.387228 7.988551 10.135140 3.502384 38 H 3.792719 1.917766 4.052259 9.743631 1.934183 39 H 5.279521 3.546136 4.960090 11.537764 2.710504 40 H 7.586388 6.078180 5.814091 15.073745 4.730559 41 H 7.581719 5.306683 5.862225 14.000040 4.714273 42 H 6.411224 3.228129 2.153159 12.900944 4.016818 43 H 3.359273 7.332956 8.684361 7.746580 5.836440 44 H 7.099103 2.103221 2.150437 11.910575 4.961049 45 H 4.111163 8.216778 9.829346 5.633541 7.108595 46 H 2.449313 5.886268 8.046009 5.652444 4.880066 47 H 5.847183 9.637772 11.398961 3.494314 8.904792 48 H 4.844582 7.763450 9.920141 3.495027 7.270893 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456665 5.914871 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534025 3.634218 6.128985 5.439055 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178840 6.532324 24 C 4.942788 5.582772 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689291 8.338090 6.625608 4.732210 27 C 5.223746 5.875245 7.086123 5.359648 4.123700 28 C 7.366293 7.826469 9.445889 7.697778 5.979906 29 C 6.586620 7.140468 8.356292 6.634314 5.509399 30 C 7.548871 8.029304 9.459580 7.706724 6.310197 31 C 8.923279 9.353606 10.760047 9.011953 7.720581 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190731 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626057 43 H 4.947997 5.465564 7.199421 5.796726 3.498567 44 H 6.490816 4.461997 5.036974 7.289449 6.982579 45 H 6.362572 6.836559 8.595456 6.947050 4.864009 46 H 4.570772 5.310922 6.255405 4.579353 3.716538 47 H 8.305817 8.711451 10.422772 8.680770 6.876344 48 H 7.048975 7.594114 8.615196 6.951253 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827454 4.543666 4.997737 22 C 6.662613 7.301203 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809671 1.470285 9.275881 9.177871 25 C 4.912169 4.342335 7.250506 5.585155 5.076781 26 C 9.127198 9.158423 2.511253 10.494132 10.525074 27 C 8.140909 7.606734 2.482740 9.439737 8.975043 28 C 10.326639 10.156586 3.780624 11.685511 11.535636 29 C 9.462352 8.776054 3.762771 10.744375 10.134184 30 C 10.482943 9.991069 4.273865 11.805226 11.364139 31 C 11.829583 11.210143 5.702428 13.137343 12.573371 32 H 2.737797 3.858625 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631648 5.471888 5.749163 34 H 2.893255 4.122133 4.798118 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347763 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803136 7.102335 4.405330 5.371419 43 H 7.581393 8.341026 2.220567 8.923286 9.593642 44 H 5.798491 4.892561 7.953095 6.368144 5.533623 45 H 9.240644 9.541339 2.745902 10.611865 10.883760 46 H 7.390996 6.660405 2.670816 8.642620 8.014208 47 H 11.251050 11.180443 4.655795 12.619620 12.559110 48 H 9.810324 8.867556 4.630082 11.036494 10.190918 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822919 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632903 7.946349 0.000000 26 C 8.830637 3.025702 11.106255 1.403773 9.025274 27 C 8.031109 3.778099 9.783542 1.403212 7.805872 28 C 9.876370 4.409679 12.213743 2.425948 9.857849 29 C 9.165585 4.960028 11.018943 2.426825 8.749860 30 C 10.033507 5.219238 12.179916 2.803774 9.736795 31 C 11.262213 6.624175 13.451621 4.232355 10.816408 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198282 3.824957 6.132055 4.663240 3.871271 34 H 2.646829 4.614799 5.108140 6.064812 4.137726 35 H 6.410499 4.871161 5.727889 4.901401 6.527615 36 H 6.153626 5.781470 4.316403 6.398546 6.582248 37 H 7.009700 4.633990 5.933046 5.355799 7.593166 38 H 3.677171 5.671234 5.124639 5.634725 3.139006 39 H 4.687872 7.285993 3.372942 7.434720 4.277022 40 H 5.057939 8.515103 2.162728 9.989811 6.336210 41 H 5.779427 9.439991 2.145514 9.850579 5.539736 42 H 1.081145 6.945171 5.175635 8.212567 3.150593 43 H 7.615047 1.080595 9.826142 2.948869 8.471597 44 H 3.136721 8.480727 6.223409 8.507925 1.081489 45 H 8.950167 2.727993 11.343151 2.165823 9.370902 46 H 7.464067 4.044413 8.887665 2.147325 7.138210 47 H 10.707000 5.068363 13.198929 3.408810 10.747318 48 H 9.519481 5.902180 11.178841 3.409979 8.883749 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709261 5.018261 6.821878 6.252962 7.061947 34 H 7.066422 6.556468 8.293558 7.862308 8.651153 35 H 6.254623 4.670139 7.192384 5.859887 7.028214 36 H 7.706292 6.351239 8.763597 7.593659 8.719453 37 H 6.540809 5.517295 7.632634 6.772098 7.738323 38 H 6.935344 5.327430 7.797731 6.402692 7.570097 39 H 8.812971 7.053318 9.703388 8.130299 9.404400 40 H 11.149512 10.261401 12.389635 11.593486 12.598815 41 H 11.224030 9.516268 12.161630 10.597841 11.881631 42 H 9.152956 8.578557 10.278506 9.768754 10.564584 43 H 2.917315 4.325189 4.254350 5.325433 5.300758 44 H 9.584312 8.219588 10.304752 9.043037 10.060147 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381641 3.252017 0.000000 34 H 10.014250 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266032 4.749277 0.000000 36 H 9.998184 2.496876 4.716632 4.527124 1.776036 37 H 9.046017 2.473907 4.854753 4.877653 1.774137 38 H 8.739858 4.034339 2.600869 3.460905 3.492481 39 H 10.554824 4.319098 4.530184 4.581185 3.546100 40 H 13.957618 4.494127 6.149624 4.650798 6.438537 41 H 13.028016 5.806059 6.602122 6.116136 5.556533 42 H 11.839126 4.914937 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667333 5.397665 5.926732 44 H 11.043173 6.969127 4.766306 5.189946 7.122160 45 H 4.580847 6.844875 5.869339 7.053059 6.735451 46 H 4.596605 5.573738 4.579908 6.083564 3.784444 47 H 2.676157 8.956406 7.686178 9.113836 8.220993 48 H 2.676175 8.048881 6.773243 8.408174 6.060868 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931732 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701336 43 H 6.815379 5.592313 6.667695 8.347307 9.354732 44 H 7.266266 8.338895 3.663047 4.661384 7.154448 45 H 8.031100 6.780920 7.434421 9.307914 11.178504 46 H 5.501868 4.871588 4.463147 6.051680 9.516064 47 H 9.757549 8.561730 8.811075 10.753984 13.285799 48 H 7.827120 7.163625 6.518317 8.116600 11.943070 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807393 4.167791 9.291552 0.000000 45 H 11.655230 9.150296 2.249896 10.011708 0.000000 46 H 8.507528 8.072139 4.798738 7.528668 4.298429 47 H 13.207479 11.062053 4.700784 11.199805 2.451540 48 H 10.549785 10.209375 6.348171 9.062010 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361639264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3049. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000346 -0.000003192 -0.000002107 2 9 0.000000307 -0.000002324 -0.000000787 3 9 -0.000000199 0.000001403 -0.000000209 4 8 -0.000000200 0.000001460 0.000000615 5 7 -0.000000205 -0.000001062 0.000003245 6 7 0.000000003 -0.000000275 -0.000001225 7 7 0.000000022 0.000000309 0.000003508 8 7 0.000000064 -0.000001412 0.000005443 9 7 -0.000000311 0.000002443 -0.000000020 10 6 -0.000000030 0.000000016 0.000000076 11 6 0.000000141 -0.000000389 -0.000001625 12 6 0.000000192 -0.000001470 0.000001284 13 6 -0.000000092 0.000000425 0.000000007 14 6 -0.000000015 0.000001112 -0.000002861 15 6 0.000000293 -0.000001014 -0.000001752 16 6 0.000000155 -0.000000768 -0.000000423 17 6 -0.000000203 0.000001979 0.000000401 18 6 0.000000223 -0.000001130 -0.000001738 19 6 0.000000108 -0.000000496 -0.000000442 20 6 -0.000000279 0.000002358 0.000000238 21 6 -0.000000011 -0.000001626 0.000003751 22 6 0.000000450 -0.000002811 -0.000001814 23 6 -0.000000152 0.000001081 -0.000000120 24 6 0.000000151 -0.000000424 -0.000001184 25 6 -0.000000442 0.000000428 0.000005217 26 6 0.000000065 -0.000001318 -0.000001301 27 6 -0.000000121 0.000001156 -0.000000666 28 6 0.000000080 -0.000000607 -0.000000821 29 6 -0.000000369 0.000001913 -0.000000518 30 6 -0.000000153 0.000001067 -0.000000637 31 6 -0.000000036 0.000001881 -0.000000355 32 1 0.000000257 -0.000001348 -0.000002146 33 1 0.000000131 -0.000001474 0.000001436 34 1 0.000000269 -0.000002489 0.000000873 35 1 -0.000000170 0.000002058 -0.000002432 36 1 -0.000000062 0.000001575 -0.000002909 37 1 0.000000067 0.000000730 -0.000004115 38 1 -0.000000266 0.000001564 0.000001805 39 1 -0.000000389 0.000002944 0.000000649 40 1 0.000000204 -0.000001466 -0.000000813 41 1 -0.000000466 0.000003567 0.000000530 42 1 0.000000306 -0.000003019 0.000003346 43 1 0.000000590 -0.000003816 -0.000001960 44 1 -0.000000359 0.000001186 0.000006057 45 1 0.000000393 -0.000002602 -0.000001630 46 1 -0.000000169 0.000001909 -0.000000645 47 1 0.000000249 -0.000001285 -0.000001083 48 1 -0.000000366 0.000003252 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006057 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000071 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 Trust test= 0.00D+00 RLast= 5.68D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.00757567D-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: 0.15165 0.84835 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 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0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04744 D50 1.12381 -0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 -0.00000 0.00000 0.00000 0.00000 -0.97540 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 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0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 -0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D86 3.13915 -0.00000 -0.00000 0.00000 -0.00000 3.13915 D87 -3.14083 0.00000 0.00000 -0.00000 0.00000 -3.14083 D88 -0.00171 -0.00000 -0.00000 0.00000 -0.00000 -0.00171 D89 -3.11641 -0.00000 -0.00000 0.00000 -0.00000 -3.11642 D90 0.02555 -0.00000 -0.00000 0.00000 -0.00000 0.02554 D91 0.02442 -0.00000 -0.00000 0.00000 -0.00000 0.02441 D92 -3.11681 -0.00000 -0.00000 -0.00000 -0.00000 -3.11681 D93 -3.14144 0.00000 0.00000 0.00000 0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14075 0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D102 0.00257 -0.00000 -0.00000 0.00000 -0.00000 0.00257 D103 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 0.00000 -0.00000 0.00000 3.13948 D112 -0.00127 0.00000 0.00000 -0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.887776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715038 2.562901 2 9 0 -3.569145 -1.141900 1.732310 3 9 0 -7.010468 -1.112026 -1.437628 4 8 0 -0.873478 0.289538 -1.258818 5 7 0 -2.130165 2.040753 0.730051 6 7 0 1.550133 -1.017925 0.230142 7 7 0 -1.822777 2.742869 -0.383020 8 7 0 -3.484075 3.761738 0.750050 9 7 0 8.660248 0.931231 -1.670430 10 6 0 -1.561192 -0.210092 -0.138943 11 6 0 -0.886810 -1.562551 0.256357 12 6 0 -1.437745 0.801623 1.025188 13 6 0 -3.038174 -0.457744 -0.476160 14 6 0 -0.805406 -2.514186 -0.940392 15 6 0 0.478308 -1.383655 0.866431 16 6 0 -3.968969 -0.907080 0.462163 17 6 0 -3.519361 -0.243075 -1.770074 18 6 0 2.652041 -0.968852 1.055478 19 6 0 -5.304213 -1.134360 0.171255 20 6 0 -4.851054 -0.457111 -2.113409 21 6 0 -3.121545 2.659959 1.389453 22 6 0 2.404127 -1.316495 2.361225 23 6 0 -5.722502 -0.899727 -1.130321 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665002 3.762549 -0.327535 26 6 0 5.114075 -0.524557 1.273160 27 6 0 4.033039 -0.209993 -0.863109 28 6 0 6.325896 -0.140878 0.723262 29 6 0 5.239916 0.175324 -1.424887 30 6 0 6.396340 0.212343 -0.632992 31 6 0 7.644087 0.608545 -1.204828 32 1 0 -1.527239 -2.012063 1.021183 33 1 0 -0.379692 1.026514 1.181837 34 1 0 -1.858871 0.401613 1.947335 35 1 0 -0.152151 -2.101160 -1.710378 36 1 0 -1.796912 -2.678391 -1.369983 37 1 0 -0.404151 -3.480199 -0.623038 38 1 0 -1.071873 1.244849 -1.315708 39 1 0 -2.815576 0.094691 -2.522315 40 1 0 -5.989141 -1.481725 0.935490 41 1 0 -5.210967 -0.286977 -3.121828 42 1 0 -3.534981 2.283534 2.314792 43 1 0 3.087241 -1.361432 3.197299 44 1 0 -2.679240 4.528698 -1.090708 45 1 0 5.081661 -0.795628 2.323121 46 1 0 3.134209 -0.240170 -1.468368 47 1 0 7.219904 -0.113386 1.336963 48 1 0 5.293169 0.448407 -2.473471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076296 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336562 8.722053 3.130552 4.811446 7 N 5.931089 4.755613 6.548631 2.772548 1.351436 8 N 7.156873 5.001773 6.401169 4.786120 2.189809 9 N 9.352730 12.862137 15.805077 9.564159 11.109742 10 C 3.861729 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841109 12 C 3.672947 2.969877 6.386138 2.407761 1.449826 13 C 5.017730 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082250 6.380917 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536645 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959644 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140695 5.872959 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641258 11.141071 5.200822 6.618310 25 C 7.073221 5.395745 6.623962 4.017295 2.090244 26 C 4.702502 8.717238 12.437767 6.551676 7.704206 27 C 4.977127 8.086894 11.095170 4.947730 6.751970 28 C 6.077594 9.996602 13.545153 7.479631 8.732956 29 C 6.294650 9.450002 12.317847 6.116716 7.902005 30 C 6.767109 10.331482 13.496070 7.297114 8.826226 31 C 8.191692 11.722944 14.757051 8.523708 10.066329 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271519 3.895850 7.443262 2.596874 2.072908 34 H 3.416533 2.313807 6.347285 3.356036 2.059651 35 H 4.384795 4.944505 6.934644 2.537647 5.198430 36 H 4.784304 3.889194 5.444193 3.110255 5.176052 37 H 3.821167 4.586120 7.065071 3.851675 5.940613 38 H 5.208541 4.606881 6.390355 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851601 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867136 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186274 6.699515 44 H 8.006401 6.396643 7.120229 4.610804 3.131536 45 H 4.433270 8.677869 12.667396 7.033602 7.911596 46 H 4.909592 7.482807 10.182119 4.047969 6.144045 47 H 6.775665 10.845171 14.532692 8.509011 9.614180 48 H 7.118505 9.937720 12.445377 6.287143 8.240389 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961231 2.254297 0.000000 9 N 7.613483 10.716028 12.702562 0.000000 10 C 3.235609 2.974555 4.501468 10.398361 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587516 2.428937 3.609078 10.452398 1.547258 13 C 4.676027 3.424878 4.416610 11.840972 1.535096 14 C 3.026138 5.383525 7.029942 10.099627 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525089 4.317708 4.702750 12.939260 2.577695 17 C 5.504637 3.703806 4.731891 12.236495 2.548745 18 C 1.377602 5.989169 7.753947 6.865817 4.444513 19 C 6.855588 5.240279 5.255442 14.236034 3.867906 20 C 6.839733 4.733348 5.278894 13.589666 3.844831 21 C 6.057674 2.198939 1.324455 12.294797 3.606645 22 C 2.315159 6.471169 7.940734 7.774675 4.816505 23 C 7.399734 5.388397 5.502327 14.508881 4.333005 24 C 2.454786 6.709733 8.604542 5.395753 5.557212 25 C 6.397758 1.323696 1.353540 11.750788 4.127450 26 C 3.746062 7.844674 9.621546 4.833155 6.830235 27 C 2.830684 6.575747 8.653550 4.833759 5.640908 28 C 4.880603 8.714397 10.557777 3.511179 7.934377 29 C 4.216333 7.586792 9.679915 3.511461 6.932336 30 C 5.073882 8.603484 10.589316 2.591980 7.984038 31 C 6.468448 9.739210 11.730310 1.163398 9.302873 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968110 2.734437 4.159938 9.479716 2.160925 34 H 4.072487 3.303534 3.919849 11.136453 2.194391 35 H 2.799427 5.293154 7.178370 9.319623 2.833892 36 H 4.064512 5.510429 6.986867 11.066699 2.768307 37 H 3.257290 6.387228 7.988551 10.135141 3.502384 38 H 3.792719 1.917766 4.052259 9.743632 1.934182 39 H 5.279522 3.546136 4.960091 11.537766 2.710504 40 H 7.586388 6.078179 5.814090 15.073745 4.730559 41 H 7.581719 5.306682 5.862226 14.000043 4.714273 42 H 6.411223 3.228129 2.153159 12.900942 4.016818 43 H 3.359273 7.332956 8.684359 7.746579 5.836440 44 H 7.099104 2.103221 2.150437 11.910577 4.961050 45 H 4.111163 8.216776 9.829342 5.633541 7.108594 46 H 2.449313 5.886273 8.046013 5.652444 4.880068 47 H 5.847183 9.637770 11.398957 3.494314 8.904791 48 H 4.844582 7.763455 9.920145 3.495027 7.270895 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582771 7.054380 5.333767 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689289 8.338090 6.625609 4.732210 27 C 5.223747 5.875246 7.086124 5.359648 4.123701 28 C 7.366293 7.826467 9.445888 7.697779 5.979906 29 C 6.586620 7.140468 8.356293 6.634314 5.509399 30 C 7.548871 8.029303 9.459580 7.706724 6.310197 31 C 8.923279 9.353605 10.760047 9.011953 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167457 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947996 5.465563 7.199421 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982580 45 H 6.362572 6.836556 8.595455 6.947051 4.864009 46 H 4.570772 5.310924 6.255407 4.579352 3.716538 47 H 8.305817 8.711449 10.422771 8.680771 6.876344 48 H 7.048975 7.594115 8.615198 6.951252 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309116 6.827453 4.543666 4.997737 22 C 6.662612 7.301203 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809671 1.470285 9.275881 9.177871 25 C 4.912168 4.342335 7.250506 5.585154 5.076781 26 C 9.127197 9.158424 2.511253 10.494131 10.525075 27 C 8.140909 7.606736 2.482740 9.439738 8.975045 28 C 10.326639 10.156586 3.780623 11.685510 11.535636 29 C 9.462353 8.776056 3.762771 10.744376 10.134186 30 C 10.482943 9.991071 4.273865 11.805226 11.364140 31 C 11.829583 11.210144 5.702428 13.137344 12.573372 32 H 2.737797 3.858625 4.307650 3.969670 4.826105 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846316 4.098241 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579894 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102333 4.405330 5.371420 43 H 7.581392 8.341026 2.220567 8.923285 9.593641 44 H 5.798491 4.892561 7.953096 6.368144 5.533623 45 H 9.240643 9.541338 2.745902 10.611863 10.883759 46 H 7.390998 6.660407 2.670817 8.642621 8.014210 47 H 11.251049 11.180444 4.655795 12.619619 12.559110 48 H 9.810326 8.867559 4.630082 11.036496 10.190921 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077953 8.854755 0.000000 24 C 7.822918 2.538639 9.811934 0.000000 25 C 2.090977 7.663040 5.632903 7.946350 0.000000 26 C 8.830634 3.025702 11.106254 1.403773 9.025273 27 C 8.031110 3.778099 9.783544 1.403212 7.805875 28 C 9.876368 4.409679 12.213743 2.425948 9.857848 29 C 9.165586 4.960028 11.018944 2.426825 8.749863 30 C 10.033506 5.219238 12.179917 2.803774 9.736796 31 C 11.262212 6.624175 13.451622 4.232355 10.816409 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824956 6.132055 4.663239 3.871271 34 H 2.646829 4.614797 5.108140 6.064810 4.137726 35 H 6.410500 4.871161 5.727890 4.901402 6.527615 36 H 6.153627 5.781470 4.316404 6.398546 6.582248 37 H 7.009700 4.633990 5.933046 5.355799 7.593166 38 H 3.677172 5.671234 5.124639 5.634726 3.139007 39 H 4.687873 7.285994 3.372942 7.434721 4.277022 40 H 5.057938 8.515102 2.162728 9.989811 6.336209 41 H 5.779427 9.439991 2.145514 9.850580 5.539736 42 H 1.081145 6.945168 5.175636 8.212565 3.150593 43 H 7.615046 1.080595 9.826142 2.948869 8.471596 44 H 3.136721 8.480727 6.223408 8.507926 1.081489 45 H 8.950162 2.727992 11.343150 2.165823 9.370899 46 H 7.464071 4.044413 8.887667 2.147325 7.138215 47 H 10.706997 5.068362 13.198929 3.408810 10.747316 48 H 9.519483 5.902180 11.178843 3.409979 8.883753 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709258 5.018261 6.821876 6.252962 7.061946 34 H 7.066419 6.556467 8.293555 7.862308 8.651152 35 H 6.254623 4.670139 7.192385 5.859887 7.028214 36 H 7.706292 6.351239 8.763598 7.593659 8.719454 37 H 6.540811 5.517295 7.632635 6.772098 7.738323 38 H 6.935344 5.327433 7.797732 6.402694 7.570098 39 H 8.812971 7.053320 9.703389 8.130302 9.404402 40 H 11.149511 10.261401 12.389635 11.593487 12.598815 41 H 11.224030 9.516270 12.161631 10.597844 11.881633 42 H 9.152952 8.578558 10.278503 9.768755 10.564582 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584311 8.219591 10.304751 9.043041 10.060148 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381640 3.252018 0.000000 34 H 10.014248 2.606447 1.778893 0.000000 35 H 8.269184 3.059450 4.266031 4.749277 0.000000 36 H 9.998184 2.496876 4.716631 4.527125 1.776036 37 H 9.046018 2.473907 4.854753 4.877653 1.774137 38 H 8.739859 4.034339 2.600869 3.460905 3.492481 39 H 10.554826 4.319098 4.530184 4.581185 3.546101 40 H 13.957618 4.494127 6.149624 4.650798 6.438538 41 H 13.028018 5.806059 6.602122 6.116136 5.556534 42 H 11.839124 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667333 5.397663 5.926733 44 H 11.043175 6.969128 4.766307 5.189946 7.122161 45 H 4.580846 6.844875 5.869335 7.053055 6.735453 46 H 4.596604 5.573738 4.579909 6.083565 3.784443 47 H 2.676157 8.956406 7.686176 9.113833 8.220994 48 H 2.676175 8.048881 6.773244 8.408175 6.060868 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931734 6.133109 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420214 7.187041 4.508469 5.357815 4.701336 43 H 6.815380 5.592314 6.667696 8.347307 9.354730 44 H 7.266266 8.338895 3.663047 4.661384 7.154446 45 H 8.031101 6.780923 7.434420 9.307914 11.178502 46 H 5.501868 4.871587 4.463151 6.051683 9.516066 47 H 9.757550 8.561732 8.811075 10.753985 13.285798 48 H 7.827120 7.163624 6.518320 8.116603 11.943071 41 42 43 44 45 41 H 0.000000 42 H 6.242860 0.000000 43 H 10.485518 7.610415 0.000000 44 H 5.807393 4.167790 9.291552 0.000000 45 H 11.655230 9.150290 2.249895 10.011706 0.000000 46 H 8.507531 8.072141 4.798738 7.528673 4.298429 47 H 13.207480 11.062049 4.700784 11.199803 2.451540 48 H 10.549788 10.209377 6.348171 9.062015 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361725944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1277 578. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 3390 3175. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000419 -0.000003160 -0.000002092 2 9 0.000000302 -0.000002326 -0.000000767 3 9 -0.000000172 0.000001401 -0.000000216 4 8 -0.000000192 0.000001477 0.000000609 5 7 -0.000000059 -0.000001070 0.000003073 6 7 0.000000056 -0.000000248 -0.000001295 7 7 -0.000000070 0.000000361 0.000003691 8 7 -0.000000022 -0.000001232 0.000005273 9 7 -0.000000341 0.000002441 -0.000000033 10 6 -0.000000028 0.000000055 0.000000084 11 6 0.000000123 -0.000000383 -0.000001642 12 6 0.000000137 -0.000001402 0.000001318 13 6 -0.000000068 0.000000419 0.000000017 14 6 -0.000000022 0.000001102 -0.000002854 15 6 0.000000241 -0.000001031 -0.000001715 16 6 0.000000133 -0.000000780 -0.000000417 17 6 -0.000000237 0.000001984 0.000000366 18 6 0.000000210 -0.000001179 -0.000001594 19 6 0.000000089 -0.000000496 -0.000000474 20 6 -0.000000283 0.000002348 0.000000263 21 6 0.000000021 -0.000001780 0.000003798 22 6 0.000000447 -0.000002807 -0.000001858 23 6 -0.000000140 0.000001086 -0.000000123 24 6 0.000000111 -0.000000439 -0.000001173 25 6 -0.000000328 0.000000332 0.000005195 26 6 0.000000137 -0.000001394 -0.000001309 27 6 -0.000000156 0.000001241 -0.000000663 28 6 0.000000105 -0.000000681 -0.000000861 29 6 -0.000000378 0.000002001 -0.000000516 30 6 -0.000000176 0.000001046 -0.000000568 31 6 0.000000043 0.000001901 -0.000000376 32 1 0.000000248 -0.000001350 -0.000002139 33 1 0.000000126 -0.000001487 0.000001438 34 1 0.000000267 -0.000002499 0.000000881 35 1 -0.000000160 0.000002068 -0.000002447 36 1 -0.000000074 0.000001573 -0.000002912 37 1 0.000000072 0.000000725 -0.000004109 38 1 -0.000000253 0.000001553 0.000001800 39 1 -0.000000386 0.000002944 0.000000653 40 1 0.000000205 -0.000001467 -0.000000815 41 1 -0.000000457 0.000003566 0.000000537 42 1 0.000000250 -0.000003048 0.000003423 43 1 0.000000555 -0.000003813 -0.000002002 44 1 -0.000000366 0.000001180 0.000006080 45 1 0.000000400 -0.000002650 -0.000001641 46 1 -0.000000194 0.000001953 -0.000000641 47 1 0.000000243 -0.000001332 -0.000001106 48 1 -0.000000378 0.000003300 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001650 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 0.000000046 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= -2.14D-11 DEPred=-2.89D-12 R= 7.40D+00 Trust test= 7.40D+00 RLast= 5.35D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.33901670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62631 0.37369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 -0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 -0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 -0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 -0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.972656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715037 2.562903 2 9 0 -3.569147 -1.141902 1.732309 3 9 0 -7.010466 -1.112028 -1.437635 4 8 0 -0.873477 0.289539 -1.258815 5 7 0 -2.130167 2.040753 0.730053 6 7 0 1.550133 -1.017924 0.230144 7 7 0 -1.822774 2.742871 -0.383016 8 7 0 -3.484078 3.761737 0.750048 9 7 0 8.660247 0.931229 -1.670435 10 6 0 -1.561192 -0.210091 -0.138941 11 6 0 -0.886810 -1.562550 0.256361 12 6 0 -1.437747 0.801623 1.025191 13 6 0 -3.038173 -0.457744 -0.476160 14 6 0 -0.805406 -2.514186 -0.940389 15 6 0 0.478308 -1.383654 0.866434 16 6 0 -3.968969 -0.907081 0.462162 17 6 0 -3.519359 -0.243074 -1.770074 18 6 0 2.652042 -0.968852 1.055479 19 6 0 -5.304213 -1.134361 0.171252 20 6 0 -4.851051 -0.457111 -2.113412 21 6 0 -3.121550 2.659958 1.389452 22 6 0 2.404128 -1.316494 2.361226 23 6 0 -5.722501 -0.899727 -1.130325 24 6 0 3.948667 -0.565585 0.491674 25 6 0 -2.665001 3.762550 -0.327534 26 6 0 5.114076 -0.524558 1.273158 27 6 0 4.033038 -0.209992 -0.863109 28 6 0 6.325896 -0.140880 0.723259 29 6 0 5.239915 0.175324 -1.424889 30 6 0 6.396340 0.212342 -0.632994 31 6 0 7.644086 0.608543 -1.204832 32 1 0 -1.527239 -2.012061 1.021187 33 1 0 -0.379694 1.026514 1.181842 34 1 0 -1.858875 0.401613 1.947337 35 1 0 -0.152152 -2.101160 -1.710375 36 1 0 -1.796912 -2.678391 -1.369979 37 1 0 -0.404151 -3.480198 -0.623034 38 1 0 -1.071871 1.244850 -1.315704 39 1 0 -2.815572 0.094693 -2.522314 40 1 0 -5.989142 -1.481728 0.935485 41 1 0 -5.210963 -0.286976 -3.121831 42 1 0 -3.534989 2.283532 2.314788 43 1 0 3.087244 -1.361431 3.197300 44 1 0 -2.679236 4.528699 -1.090706 45 1 0 5.081663 -0.795629 2.323120 46 1 0 3.134207 -0.240169 -1.468367 47 1 0 7.219906 -0.113389 1.336959 48 1 0 5.293167 0.448408 -2.473473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611303 4.273463 6.297539 0.000000 5 N 5.076297 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336563 8.722052 3.130550 4.811447 7 N 5.931088 4.755615 6.548634 2.772549 1.351436 8 N 7.156875 5.001774 6.401167 4.786118 2.189808 9 N 9.352730 12.862139 15.805073 9.564156 11.109744 10 C 3.861729 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672948 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082248 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260291 9.979988 4.400998 5.659783 19 C 6.536648 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959647 3.843440 6.110971 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140693 5.872960 23 C 7.497746 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641260 11.141070 5.200819 6.618311 25 C 7.073221 5.395747 6.623964 4.017294 2.090244 26 C 4.702502 8.717241 12.437766 6.551674 7.704209 27 C 4.977127 8.086895 11.095166 4.947727 6.751971 28 C 6.077594 9.996605 13.545152 7.479629 8.732959 29 C 6.294650 9.450003 12.317843 6.116713 7.902006 30 C 6.767109 10.331484 13.496067 7.297112 8.826227 31 C 8.191693 11.722946 14.757048 8.523706 10.066331 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271518 3.895851 7.443262 2.596875 2.072908 34 H 3.416537 2.313808 6.347285 3.356036 2.059651 35 H 4.384794 4.944503 6.934641 2.537648 5.198430 36 H 4.784303 3.889191 5.444191 3.110257 5.176052 37 H 3.821166 4.586118 7.065069 3.851675 5.940613 38 H 5.208539 4.606882 6.390356 0.977352 2.436918 39 H 6.469770 4.494314 4.497759 2.325109 3.851600 40 H 6.938154 2.570367 2.609880 5.841435 5.228936 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867141 3.474773 6.139173 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186272 6.699517 44 H 8.006400 6.396645 7.120233 4.610803 3.131536 45 H 4.433270 8.677873 12.667397 7.033600 7.911599 46 H 4.909592 7.482807 10.182115 4.047966 6.144044 47 H 6.775665 10.845174 14.532692 8.509009 9.614183 48 H 7.118505 9.937721 12.445372 6.287140 8.240389 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961232 2.254297 0.000000 9 N 7.613483 10.716026 12.702564 0.000000 10 C 3.235609 2.974556 4.501467 10.398361 0.000000 11 C 2.497197 4.452132 5.944540 10.053744 1.562114 12 C 3.587518 2.428937 3.609078 10.452401 1.547258 13 C 4.676026 3.424881 4.416609 11.840970 1.535096 14 C 3.026138 5.383526 7.029941 10.099626 2.553896 15 C 1.299012 4.887157 6.495313 8.873472 2.558826 16 C 5.525089 4.317711 4.702750 12.939260 2.577695 17 C 5.504636 3.703808 4.731888 12.236491 2.548745 18 C 1.377602 5.989167 7.753949 6.865817 4.444513 19 C 6.855588 5.240282 5.255442 14.236033 3.867907 20 C 6.839731 4.733351 5.278891 13.589661 3.844831 21 C 6.057676 2.198940 1.324455 12.294802 3.606644 22 C 2.315159 6.471167 7.940736 7.774675 4.816505 23 C 7.399733 5.388401 5.502325 14.508878 4.333005 24 C 2.454786 6.709731 8.604544 5.395753 5.557212 25 C 6.397757 1.323696 1.353540 11.750787 4.127450 26 C 3.746062 7.844673 9.621550 4.833155 6.830235 27 C 2.830684 6.575745 8.653551 4.833759 5.640907 28 C 4.880603 8.714395 10.557781 3.511180 7.934377 29 C 4.216333 7.586789 9.679915 3.511461 6.932335 30 C 5.073882 8.603481 10.589319 2.591980 7.984037 31 C 6.468448 9.739208 11.730312 1.163398 9.302872 32 H 3.329305 4.966740 6.102416 10.940414 2.143396 33 H 2.968112 2.734436 4.159939 9.479720 2.160925 34 H 4.072490 3.303534 3.919849 11.136458 2.194391 35 H 2.799426 5.293155 7.178368 9.319622 2.833892 36 H 4.064512 5.510430 6.986865 11.066698 2.768307 37 H 3.257289 6.387229 7.988550 10.135139 3.502384 38 H 3.792717 1.917766 4.052258 9.743629 1.934183 39 H 5.279520 3.546137 4.960087 11.537760 2.710504 40 H 7.586389 6.078182 5.814091 15.073745 4.730559 41 H 7.581717 5.306685 5.862222 14.000037 4.714273 42 H 6.411226 3.228129 2.153158 12.900950 4.016816 43 H 3.359273 7.332954 8.684363 7.746580 5.836440 44 H 7.099102 2.103221 2.150437 11.910573 4.961050 45 H 4.111163 8.216775 9.829347 5.633541 7.108594 46 H 2.449313 5.886270 8.046012 5.652444 4.880067 47 H 5.847183 9.637769 11.398962 3.494314 8.904792 48 H 4.844582 7.763451 9.920144 3.495027 7.270894 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634813 4.922747 18 C 3.676212 4.456666 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439055 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942788 5.582774 7.054380 5.333766 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174296 6.689292 8.338090 6.625607 4.732210 27 C 5.223746 5.875248 7.086123 5.359647 4.123700 28 C 7.366293 7.826470 9.445888 7.697777 5.979906 29 C 6.586620 7.140470 8.356291 6.634313 5.509398 30 C 7.548871 8.029306 9.459579 7.706723 6.310197 31 C 8.923279 9.353608 10.760046 9.011952 7.720581 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167457 4.190731 3.543052 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410416 2.733132 3.787112 3.751508 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147965 5.092831 3.427755 5.608564 6.468562 41 H 5.633611 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943451 6.408190 5.626059 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982578 45 H 6.362572 6.836559 8.595456 6.947050 4.864009 46 H 4.570771 5.310925 6.255405 4.579352 3.716537 47 H 8.305817 8.711452 10.422771 8.680770 6.876344 48 H 7.048975 7.594117 8.615195 6.951251 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647829 6.826177 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781766 4.309113 6.827456 4.543665 4.997734 22 C 6.662614 7.301203 1.373788 8.015465 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809669 1.470285 9.275881 9.177869 25 C 4.912170 4.342335 7.250505 5.585156 5.076782 26 C 9.127198 9.158422 2.511253 10.494132 10.525073 27 C 8.140909 7.606732 2.482740 9.439736 8.975041 28 C 10.326640 10.156584 3.780623 11.685511 11.535634 29 C 9.462352 8.776051 3.762771 10.744374 10.134181 30 C 10.482943 9.991067 4.273865 11.805226 11.364136 31 C 11.829583 11.210140 5.702428 13.137343 12.573368 32 H 2.737798 3.858627 4.307650 3.969671 4.826107 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893255 4.122132 4.798120 4.169418 5.116659 35 H 4.551245 3.846314 4.098240 5.569466 4.994496 36 H 3.348449 3.009596 5.347762 4.130445 3.848966 37 H 4.528412 4.636723 4.297043 5.490397 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714913 4.803132 7.102338 4.405326 5.371414 43 H 7.581395 8.341026 2.220567 8.923288 9.593642 44 H 5.798493 4.892562 7.953094 6.368147 5.533625 45 H 9.240645 9.541337 2.745902 10.611865 10.883759 46 H 7.390996 6.660403 2.670816 8.642619 8.014205 47 H 11.251051 11.180442 4.655795 12.619620 12.559108 48 H 9.810324 8.867554 4.630082 11.036493 10.190915 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077951 8.854757 0.000000 24 C 7.822922 2.538639 9.811933 0.000000 25 C 2.090977 7.663040 5.632905 7.946349 0.000000 26 C 8.830640 3.025702 11.106254 1.403773 9.025273 27 C 8.031113 3.778099 9.783541 1.403212 7.805873 28 C 9.876373 4.409679 12.213742 2.425948 9.857847 29 C 9.165588 4.960028 11.018941 2.426825 8.749861 30 C 10.033511 5.219238 12.179915 2.803774 9.736795 31 C 11.262217 6.624175 13.451620 4.232355 10.816408 32 H 4.950274 4.211314 4.844225 5.688429 6.038186 33 H 3.198283 3.824957 6.132056 4.663242 3.871271 34 H 2.646829 4.614802 5.108140 6.064815 4.137726 35 H 6.410499 4.871160 5.727886 4.901401 6.527615 36 H 6.153624 5.781469 4.316402 6.398545 6.582249 37 H 7.009699 4.633989 5.933045 5.355798 7.593166 38 H 3.677170 5.671231 5.124640 5.634722 3.139006 39 H 4.687869 7.285992 3.372942 7.434718 4.277021 40 H 5.057938 8.515106 2.162728 9.989812 6.336212 41 H 5.779424 9.439991 2.145514 9.850577 5.539737 42 H 1.081145 6.945175 5.175631 8.212571 3.150593 43 H 7.615051 1.080595 9.826144 2.948869 8.471596 44 H 3.136721 8.480726 6.223411 8.507924 1.081489 45 H 8.950168 2.727993 11.343150 2.165823 9.370899 46 H 7.464071 4.044413 8.887663 2.147325 7.138212 47 H 10.707003 5.068363 13.198928 3.408811 10.747317 48 H 9.519485 5.902180 11.178839 3.409979 8.883750 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141229 8.078478 7.520792 8.394485 33 H 5.709262 5.018264 6.821880 6.252965 7.061950 34 H 7.066425 6.556471 8.293561 7.862311 8.651156 35 H 6.254622 4.670138 7.192383 5.859886 7.028213 36 H 7.706291 6.351238 8.763597 7.593658 8.719453 37 H 6.540809 5.517294 7.632633 6.772097 7.738322 38 H 6.935341 5.327429 7.797729 6.402690 7.570094 39 H 8.812968 7.053315 9.703385 8.130296 9.404397 40 H 11.149513 10.261401 12.389636 11.593485 12.598816 41 H 11.224028 9.516265 12.161627 10.597838 11.881628 42 H 9.152960 8.578562 10.278511 9.768759 10.564589 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584309 8.219588 10.304749 9.043036 10.060145 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381644 3.252016 0.000000 34 H 10.014253 2.606446 1.778893 0.000000 35 H 8.269183 3.059450 4.266033 4.749277 0.000000 36 H 9.998183 2.496876 4.716632 4.527124 1.776036 37 H 9.046017 2.473907 4.854754 4.877652 1.774137 38 H 8.739856 4.034339 2.600868 3.460905 3.492482 39 H 10.554821 4.319099 4.530184 4.581185 3.546100 40 H 13.957618 4.494128 6.149624 4.650798 6.438535 41 H 13.028013 5.806061 6.602122 6.116135 5.556531 42 H 11.839131 4.914935 3.580439 2.546762 6.846243 43 H 6.635087 5.143173 4.667334 5.397668 5.926732 44 H 11.043171 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844875 5.869339 7.053061 6.735451 46 H 4.596605 5.573738 4.579912 6.083567 3.784443 47 H 2.676157 8.956406 7.686180 9.113839 8.220992 48 H 2.676175 8.048881 6.773247 8.408178 6.060867 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711907 2.412315 0.000000 40 H 4.931730 6.133107 6.056537 4.951063 0.000000 41 H 4.521459 6.288569 4.768718 2.498597 4.300559 42 H 6.420210 7.187039 4.508468 5.357810 4.701332 43 H 6.815379 5.592313 6.667693 8.347306 9.354734 44 H 7.266267 8.338895 3.663047 4.661384 7.154450 45 H 8.031099 6.780920 7.434418 9.307912 11.178505 46 H 5.501867 4.871586 4.463146 6.051678 9.516064 47 H 9.757549 8.561730 8.811072 10.753981 13.285800 48 H 7.827119 7.163623 6.518316 8.116597 11.943069 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485518 7.610423 0.000000 44 H 5.807395 4.167790 9.291551 0.000000 45 H 11.655228 9.150300 2.249895 10.011705 0.000000 46 H 8.507525 8.072143 4.798737 7.528669 4.298429 47 H 13.207476 11.062058 4.700784 11.199801 2.451540 48 H 10.549781 10.209380 6.348171 9.062010 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361370582 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2336 1689. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2853 1684. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000003126 -0.000002113 2 9 0.000000317 -0.000002325 -0.000000752 3 9 -0.000000164 0.000001408 -0.000000201 4 8 -0.000000205 0.000001489 0.000000589 5 7 0.000000031 -0.000001038 0.000002936 6 7 0.000000072 -0.000000236 -0.000001379 7 7 -0.000000228 0.000000359 0.000003758 8 7 -0.000000078 -0.000001071 0.000005241 9 7 -0.000000256 0.000002459 -0.000000044 10 6 -0.000000016 0.000000068 0.000000102 11 6 0.000000104 -0.000000368 -0.000001687 12 6 0.000000115 -0.000001359 0.000001322 13 6 -0.000000041 0.000000418 0.000000003 14 6 -0.000000025 0.000001091 -0.000002854 15 6 0.000000192 -0.000001090 -0.000001655 16 6 0.000000109 -0.000000790 -0.000000402 17 6 -0.000000253 0.000001980 0.000000344 18 6 0.000000185 -0.000001206 -0.000001435 19 6 0.000000068 -0.000000489 -0.000000497 20 6 -0.000000304 0.000002342 0.000000280 21 6 0.000000108 -0.000001888 0.000003845 22 6 0.000000420 -0.000002818 -0.000001856 23 6 -0.000000111 0.000001093 -0.000000130 24 6 0.000000094 -0.000000438 -0.000001162 25 6 -0.000000233 0.000000239 0.000005162 26 6 0.000000263 -0.000001336 -0.000001300 27 6 -0.000000089 0.000001250 -0.000000791 28 6 0.000000136 -0.000000577 -0.000001126 29 6 -0.000000112 0.000001995 -0.000000404 30 6 -0.000000043 0.000001079 -0.000000589 31 6 -0.000000438 0.000001759 -0.000000184 32 1 0.000000249 -0.000001355 -0.000002136 33 1 0.000000119 -0.000001497 0.000001435 34 1 0.000000273 -0.000002515 0.000000895 35 1 -0.000000153 0.000002074 -0.000002451 36 1 -0.000000081 0.000001571 -0.000002914 37 1 0.000000075 0.000000719 -0.000004107 38 1 -0.000000260 0.000001539 0.000001809 39 1 -0.000000389 0.000002941 0.000000647 40 1 0.000000211 -0.000001463 -0.000000812 41 1 -0.000000452 0.000003566 0.000000544 42 1 0.000000227 -0.000003056 0.000003484 43 1 0.000000531 -0.000003811 -0.000002026 44 1 -0.000000384 0.000001183 0.000006092 45 1 0.000000385 -0.000002644 -0.000001609 46 1 -0.000000224 0.000001934 -0.000000653 47 1 0.000000172 -0.000001328 -0.000001111 48 1 -0.000000405 0.000003270 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001648 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 0.000000021 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=-1.97D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-3.96405480D-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= 5.36437107D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 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-0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 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=-1.640595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715049 2.562902 2 9 0 -3.569144 -1.141887 1.732316 3 9 0 -7.010471 -1.112023 -1.437618 4 8 0 -0.873478 0.289527 -1.258824 5 7 0 -2.130157 2.040754 0.730039 6 7 0 1.550131 -1.017927 0.230146 7 7 0 -1.822771 2.742863 -0.383037 8 7 0 -3.484064 3.761741 0.750033 9 7 0 8.660239 0.931258 -1.670422 10 6 0 -1.561191 -0.210096 -0.138946 11 6 0 -0.886811 -1.562555 0.256360 12 6 0 -1.437739 0.801624 1.025181 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805409 -2.514195 -0.940386 15 6 0 0.478307 -1.383660 0.866434 16 6 0 -3.968968 -0.907074 0.462168 17 6 0 -3.519362 -0.243083 -1.770074 18 6 0 2.652040 -0.968858 1.055480 19 6 0 -5.304214 -1.134351 0.171264 20 6 0 -4.851056 -0.457118 -2.113406 21 6 0 -3.121534 2.659966 1.389441 22 6 0 2.404127 -1.316506 2.361226 23 6 0 -5.722504 -0.899725 -1.130314 24 6 0 3.948665 -0.565586 0.491678 25 6 0 -2.664994 3.762546 -0.327555 26 6 0 5.114080 -0.524591 1.273154 27 6 0 4.033028 -0.209955 -0.863096 28 6 0 6.325898 -0.140905 0.723257 29 6 0 5.239904 0.175369 -1.424874 30 6 0 6.396334 0.212356 -0.632986 31 6 0 7.644079 0.608565 -1.204821 32 1 0 -1.527241 -2.012062 1.021188 33 1 0 -0.379685 1.026513 1.181826 34 1 0 -1.858864 0.401620 1.947330 35 1 0 -0.152154 -2.101173 -1.710373 36 1 0 -1.796916 -2.678400 -1.369975 37 1 0 -0.404156 -3.480207 -0.623028 38 1 0 -1.071872 1.244838 -1.315719 39 1 0 -2.815577 0.094676 -2.522318 40 1 0 -5.989142 -1.481710 0.935501 41 1 0 -5.210969 -0.286989 -3.121825 42 1 0 -3.534966 2.283548 2.314783 43 1 0 3.087242 -1.361444 3.197300 44 1 0 -2.679234 4.528690 -1.090733 45 1 0 5.081673 -0.795694 2.323107 46 1 0 3.134192 -0.240108 -1.468348 47 1 0 7.219913 -0.113439 1.336952 48 1 0 5.293150 0.448483 -2.473450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076305 3.633793 6.201307 2.932851 0.000000 6 N 2.562360 5.336559 8.722053 3.130551 4.811439 7 N 5.931100 4.755609 6.548627 2.772548 1.351436 8 N 7.156882 5.001769 6.401167 4.786120 2.189809 9 N 9.352730 12.862129 15.805074 9.564151 11.109718 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672955 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919231 14 C 3.916037 4.082253 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484634 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659778 19 C 6.536644 2.333969 2.345274 4.868676 4.524175 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959652 3.843437 6.110974 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140700 5.872963 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641253 11.141070 5.200820 6.618300 25 C 7.073231 5.395741 6.623959 4.017295 2.090244 26 C 4.702503 8.717239 12.437769 6.551683 7.704215 27 C 4.977127 8.086883 11.095164 4.947715 6.751934 28 C 6.077594 9.996601 13.545154 7.479635 8.732958 29 C 6.294650 9.449991 12.317841 6.116701 7.901968 30 C 6.767109 10.331475 13.496067 7.297109 8.826207 31 C 8.191692 11.722936 14.757048 8.523701 10.066307 32 H 2.767192 2.330724 6.076315 3.305023 4.107748 33 H 3.271530 3.895850 7.443262 2.596874 2.072909 34 H 3.416539 2.313807 6.347287 3.356036 2.059651 35 H 4.384792 4.944507 6.934646 2.537646 5.198429 36 H 4.784300 3.889199 5.444196 3.110254 5.176053 37 H 3.821160 4.586124 7.065073 3.851674 5.940613 38 H 5.208550 4.606880 6.390353 0.977352 2.436919 39 H 6.469773 4.494315 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609881 5.841435 5.228932 41 H 8.360947 5.195106 2.599123 4.755731 5.454049 42 H 5.867142 3.474772 6.139181 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186279 6.699521 44 H 8.006412 6.396639 7.120224 4.610804 3.131536 45 H 4.433271 8.677874 12.667401 7.033616 7.911624 46 H 4.909591 7.482792 10.182110 4.047942 6.143990 47 H 6.775666 10.845172 14.532695 8.509019 9.614192 48 H 7.118505 9.937705 12.445369 6.287120 8.240337 6 7 8 9 10 6 N 0.000000 7 N 5.088812 0.000000 8 N 6.961224 2.254297 0.000000 9 N 7.613482 10.716006 12.702533 0.000000 10 C 3.235606 2.974554 4.501468 10.398353 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587508 2.428937 3.609079 10.452380 1.547258 13 C 4.676025 3.424876 4.416610 11.840965 1.535096 14 C 3.026142 5.383524 7.029942 10.099634 2.553896 15 C 1.299012 4.887160 6.495312 8.873472 2.558826 16 C 5.525087 4.317705 4.702748 12.939254 2.577695 17 C 5.504636 3.703804 4.731892 12.236490 2.548745 18 C 1.377602 5.989169 7.753944 6.865817 4.444512 19 C 6.855587 5.240275 5.255439 14.236028 3.867906 20 C 6.839732 4.733346 5.278894 13.589662 3.844831 21 C 6.057666 2.198939 1.324455 12.294770 3.606646 22 C 2.315159 6.471176 7.940739 7.774675 4.816508 23 C 7.399733 5.388394 5.502326 14.508877 4.333005 24 C 2.454786 6.709727 8.604532 5.395753 5.557209 25 C 6.397752 1.323696 1.353540 11.750762 4.127449 26 C 3.746061 7.844688 9.621558 4.833155 6.830239 27 C 2.830684 6.575711 8.653510 4.833759 5.640893 28 C 4.880602 8.714403 10.557781 3.511179 7.934378 29 C 4.216333 7.586753 9.679871 3.511461 6.932321 30 C 5.073882 8.603467 10.589294 2.591980 7.984031 31 C 6.468447 9.739190 11.730284 1.163398 9.302865 32 H 3.329306 4.966739 6.102416 10.940414 2.143396 33 H 2.968100 2.734438 4.159939 9.479695 2.160925 34 H 4.072479 3.303534 3.919849 11.136435 2.194391 35 H 2.799431 5.293153 7.178369 9.319630 2.833891 36 H 4.064515 5.510427 6.986868 11.066706 2.768307 37 H 3.257295 6.387227 7.988551 10.135152 3.502384 38 H 3.792717 1.917766 4.052259 9.743620 1.934182 39 H 5.279522 3.546136 4.960093 11.537762 2.710504 40 H 7.586386 6.078175 5.814086 15.073739 4.730559 41 H 7.581719 5.306680 5.862227 14.000040 4.714273 42 H 6.411214 3.228129 2.153158 12.900914 4.016819 43 H 3.359274 7.332965 8.684366 7.746580 5.836443 44 H 7.099099 2.103221 2.150437 11.910550 4.961049 45 H 4.111163 8.216809 9.829376 5.633541 7.108605 46 H 2.449313 5.886213 8.045951 5.652444 4.880044 47 H 5.847182 9.637788 11.398974 3.494314 8.904796 48 H 4.844582 7.763397 9.920081 3.495027 7.270875 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634813 4.922747 18 C 3.676212 4.456660 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586003 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942788 5.582762 7.054378 5.333770 3.585118 25 C 5.644430 3.478952 4.239365 6.575036 6.147307 26 C 6.174296 6.689295 8.338093 6.625604 4.732210 27 C 5.223746 5.875217 7.086114 5.359661 4.123700 28 C 7.366292 7.826467 9.445889 7.697776 5.979906 29 C 6.586620 7.140439 8.356282 6.634327 5.509398 30 C 7.548871 8.029288 9.459575 7.706730 6.310196 31 C 8.923279 9.353588 10.760041 9.011959 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543055 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733129 3.787111 3.751512 39 H 3.766644 3.870783 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633609 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943457 6.408193 5.626054 43 H 4.947997 5.465567 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036972 7.289448 6.982581 45 H 6.362571 6.836576 8.595464 6.947040 4.864009 46 H 4.570772 5.310880 6.255390 4.579375 3.716537 47 H 8.305816 8.711457 10.422775 8.680765 6.876344 48 H 7.048975 7.594076 8.615182 6.951271 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309118 6.827448 4.543666 4.997740 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809670 1.470285 9.275879 9.177871 25 C 4.912165 4.342335 7.250505 5.585150 5.076780 26 C 9.127198 9.158427 2.511253 10.494132 10.525078 27 C 8.140899 7.606727 2.482740 9.439730 8.975038 28 C 10.326638 10.156588 3.780623 11.685510 11.535638 29 C 9.462343 8.776047 3.762771 10.744368 10.134179 30 C 10.482938 9.991067 4.273865 11.805222 11.364137 31 C 11.829577 11.210140 5.702428 13.137339 12.573369 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893255 4.122134 4.798110 4.169419 5.116661 35 H 4.551250 3.846316 4.098242 5.569472 4.994499 36 H 3.348456 3.009596 5.347764 4.130453 3.848968 37 H 4.528416 4.636722 4.297046 5.490401 5.579894 38 H 4.023031 2.900096 4.938680 5.077832 4.220804 39 H 3.352757 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714917 4.803141 7.102326 4.405332 5.371424 43 H 7.581392 8.341028 2.220567 8.923284 9.593642 44 H 5.798486 4.892559 7.953096 6.368139 5.533620 45 H 9.240649 9.541347 2.745902 10.611869 10.883767 46 H 7.390983 6.660392 2.670816 8.642609 8.014198 47 H 11.251052 11.180449 4.655795 12.619621 12.559115 48 H 9.810312 8.867545 4.630082 11.036484 10.190910 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822907 2.538639 9.811932 0.000000 25 C 2.090977 7.663048 5.632900 7.946342 0.000000 26 C 8.830642 3.025702 11.106256 1.403773 9.025287 27 C 8.031072 3.778099 9.783537 1.403212 7.805836 28 C 9.876368 4.409680 12.213744 2.425948 9.857854 29 C 9.165546 4.960027 11.018937 2.426825 8.749821 30 C 10.033485 5.219238 12.179914 2.803774 9.736777 31 C 11.262187 6.624175 13.451619 4.232355 10.816385 32 H 4.950275 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824961 6.132055 4.663228 3.871272 34 H 2.646829 4.614797 5.108142 6.064800 4.137726 35 H 6.410500 4.871160 5.727892 4.901405 6.527614 36 H 6.153628 5.781468 4.316406 6.398549 6.582248 37 H 7.009701 4.633986 5.933048 5.355804 7.593166 38 H 3.677172 5.671241 5.124637 5.634723 3.139006 39 H 4.687876 7.285996 3.372942 7.434721 4.277023 40 H 5.057937 8.515101 2.162728 9.989808 6.336205 41 H 5.779430 9.439992 2.145514 9.850580 5.539736 42 H 1.081145 6.945169 5.175639 8.212552 3.150593 43 H 7.615050 1.080595 9.826141 2.948870 8.471605 44 H 3.136721 8.480736 6.223403 8.507920 1.081489 45 H 8.950191 2.727994 11.343155 2.165823 9.370935 46 H 7.464013 4.044412 8.887656 2.147325 7.138152 47 H 10.707009 5.068363 13.198932 3.408810 10.747336 48 H 9.519426 5.902180 11.178833 3.409979 8.883689 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141230 8.078477 7.520793 8.394485 33 H 5.709265 5.018226 6.821876 6.252927 7.061928 34 H 7.066422 6.556440 8.293553 7.862280 8.651136 35 H 6.254620 4.670154 7.192383 5.859901 7.028220 36 H 7.706289 6.351251 8.763596 7.593671 8.719459 37 H 6.540803 5.517317 7.632631 6.772119 7.738332 38 H 6.935354 5.327410 7.797738 6.402670 7.570089 39 H 8.812976 7.053312 9.703392 8.130293 9.404399 40 H 11.149512 10.261394 12.389634 11.593478 12.598811 41 H 11.224034 9.516264 12.161633 10.597838 11.881632 42 H 9.152957 8.578520 10.278501 9.768715 10.564559 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584328 8.219552 10.304760 9.042997 10.060130 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381620 3.252020 0.000000 34 H 10.014231 2.606449 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749276 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046029 2.473907 4.854753 4.877653 1.774137 38 H 8.739848 4.034339 2.600869 3.460906 3.492480 39 H 10.554823 4.319096 4.530184 4.581187 3.546100 40 H 13.957613 4.494126 6.149624 4.650798 6.438541 41 H 13.028016 5.806056 6.602122 6.116137 5.556534 42 H 11.839098 4.914938 3.580437 2.546762 6.846245 43 H 6.635087 5.143173 4.667339 5.397664 5.926732 44 H 11.043151 6.969127 4.766308 5.189946 7.122160 45 H 4.580847 6.844873 5.869360 7.053071 6.735442 46 H 4.596605 5.573740 4.579856 6.083526 3.784470 47 H 2.676157 8.956405 7.686185 9.113837 8.220988 48 H 2.676175 8.048882 6.773198 8.408138 6.060888 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171043 4.711905 2.412314 0.000000 40 H 4.931738 6.133112 6.056534 4.951063 0.000000 41 H 4.521459 6.288568 4.768715 2.498597 4.300559 42 H 6.420217 7.187042 4.508470 5.357819 4.701336 43 H 6.815378 5.592309 6.667704 8.347310 9.354728 44 H 7.266265 8.338894 3.663047 4.661384 7.154441 45 H 8.031091 6.780902 7.434443 9.307924 11.178506 46 H 5.501888 4.871624 4.463108 6.051668 9.516054 47 H 9.757544 8.561721 8.811088 10.753991 13.285799 48 H 7.827137 7.163655 6.518284 8.116589 11.943060 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485519 7.610417 0.000000 44 H 5.807391 4.167790 9.291563 0.000000 45 H 11.655237 9.150315 2.249898 10.011745 0.000000 46 H 8.507521 8.072088 4.798737 7.528609 4.298429 47 H 13.207485 11.062058 4.700785 11.199827 2.451540 48 H 10.549779 10.209323 6.348170 9.061948 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365386336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2663 660. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2724 1504. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000552 -0.000003238 -0.000002125 2 9 0.000000318 -0.000002335 -0.000000749 3 9 -0.000000127 0.000001407 -0.000000190 4 8 -0.000000191 0.000001453 0.000000581 5 7 -0.000000038 -0.000000998 0.000002840 6 7 0.000000215 -0.000000225 -0.000001527 7 7 -0.000000105 0.000000384 0.000003883 8 7 -0.000000113 -0.000000980 0.000005420 9 7 -0.000000310 0.000002438 -0.000000040 10 6 -0.000000004 0.000000187 0.000000085 11 6 0.000000072 -0.000000415 -0.000001682 12 6 0.000000084 -0.000001255 0.000001332 13 6 -0.000000082 0.000000381 -0.000000016 14 6 -0.000000007 0.000001065 -0.000002900 15 6 0.000000100 -0.000001009 -0.000001526 16 6 0.000000045 -0.000000800 -0.000000423 17 6 -0.000000285 0.000001985 0.000000316 18 6 0.000000134 -0.000001309 -0.000001346 19 6 0.000000155 -0.000000493 -0.000000422 20 6 -0.000000280 0.000002339 0.000000303 21 6 0.000000095 -0.000002012 0.000003874 22 6 0.000000372 -0.000002721 -0.000001828 23 6 -0.000000183 0.000001099 -0.000000205 24 6 0.000000118 -0.000000438 -0.000001182 25 6 -0.000000204 0.000000059 0.000005011 26 6 0.000000291 -0.000001340 -0.000001222 27 6 -0.000000154 0.000001245 -0.000000819 28 6 0.000000105 -0.000000640 -0.000000871 29 6 -0.000000277 0.000001975 -0.000000505 30 6 -0.000000159 0.000001050 -0.000000599 31 6 -0.000000088 0.000001874 -0.000000313 32 1 0.000000247 -0.000001348 -0.000002126 33 1 0.000000125 -0.000001511 0.000001443 34 1 0.000000281 -0.000002514 0.000000870 35 1 -0.000000149 0.000002083 -0.000002449 36 1 -0.000000065 0.000001593 -0.000002893 37 1 0.000000064 0.000000731 -0.000004092 38 1 -0.000000243 0.000001542 0.000001816 39 1 -0.000000375 0.000002944 0.000000681 40 1 0.000000196 -0.000001470 -0.000000818 41 1 -0.000000468 0.000003566 0.000000539 42 1 0.000000219 -0.000003031 0.000003436 43 1 0.000000506 -0.000003791 -0.000002083 44 1 -0.000000383 0.000001211 0.000006082 45 1 0.000000376 -0.000002616 -0.000001662 46 1 -0.000000205 0.000001922 -0.000000649 47 1 0.000000216 -0.000001309 -0.000001106 48 1 -0.000000391 0.000003267 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006082 RMS 0.000001648 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 0.000000034 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= 6.82D-12 DEPred=-1.64D-12 R=-4.16D+00 Trust test=-4.16D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.89137312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17337 0.82663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 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0.00000 1.92710 A55 2.14406 0.00000 -0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 0.00000 1.92313 A58 2.10534 0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 -0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 0.00000 -0.00000 2.12923 A63 2.12549 0.00000 -0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 -0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 0.00000 2.11002 A70 2.10213 -0.00000 -0.00000 0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 0.00000 2.11086 A73 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0.00000 -0.72515 D7 1.39732 0.00000 0.00000 -0.00000 0.00000 1.39733 D8 3.11386 -0.00000 -0.00000 0.00000 0.00000 3.11386 D9 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 -0.00000 0.00000 -0.00000 -0.98144 D11 1.10567 -0.00000 -0.00000 0.00000 -0.00000 1.10566 D12 -3.11965 -0.00000 -0.00000 0.00000 -0.00000 -3.11965 D13 2.12738 -0.00000 -0.00000 0.00000 0.00000 2.12738 D14 -2.06870 0.00000 -0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 -0.00000 -0.00000 0.00000 0.00000 -0.01084 D16 -0.00376 -0.00000 -0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D18 -3.11532 -0.00000 -0.00000 -0.00000 -0.00000 -3.11532 D19 0.03312 -0.00000 -0.00000 -0.00000 -0.00000 0.03312 D20 -0.00827 -0.00000 -0.00000 -0.00000 -0.00000 -0.00827 D21 -3.12050 -0.00000 -0.00000 -0.00000 -0.00000 -3.12051 D22 0.00539 -0.00000 0.00000 0.00000 0.00000 0.00539 D23 -3.13688 -0.00000 -0.00000 0.00000 -0.00000 -3.13688 D24 0.00591 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 -0.00000 0.00000 0.00000 -3.14031 D26 0.00685 0.00000 0.00000 -0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 -0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 -0.00000 0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 -0.00000 0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00000 0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 -0.00000 0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 -0.00000 0.00000 -0.00000 -0.82308 D35 1.22471 -0.00000 -0.00000 0.00000 -0.00000 1.22470 D36 1.17225 0.00000 -0.00000 0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00000 0.00000 -0.00000 -2.93995 D38 -0.89216 -0.00000 -0.00000 0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 -0.00000 0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 0.00000 -0.00000 -0.92704 D41 -3.02707 0.00000 -0.00000 0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 -0.00000 0.00000 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0.00313 D79 0.00211 -0.00000 -0.00000 0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 -0.00000 0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 -0.00000 0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 -0.00000 0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13915 0.00000 -0.00000 -0.00000 -0.00000 3.13915 D87 -3.14084 0.00000 0.00000 -0.00000 0.00000 -3.14083 D88 -0.00171 -0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11639 -0.00000 -0.00002 -0.00000 -0.00002 -3.11641 D90 0.02557 -0.00000 -0.00002 -0.00000 -0.00002 0.02555 D91 0.02444 -0.00000 -0.00002 -0.00000 -0.00002 0.02442 D92 -3.11678 -0.00000 -0.00002 -0.00000 -0.00002 -3.11681 D93 -3.14144 -0.00000 -0.00000 0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 -0.00000 0.00000 0.00000 0.00167 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00257 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 0.00000 -0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.707820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715041 2.562901 2 9 0 -3.569145 -1.141897 1.732311 3 9 0 -7.010469 -1.112026 -1.437626 4 8 0 -0.873478 0.289536 -1.258820 5 7 0 -2.130163 2.040753 0.730048 6 7 0 1.550133 -1.017926 0.230143 7 7 0 -1.822776 2.742868 -0.383023 8 7 0 -3.484072 3.761739 0.750048 9 7 0 8.660247 0.931236 -1.670428 10 6 0 -1.561192 -0.210093 -0.138944 11 6 0 -0.886810 -1.562552 0.256358 12 6 0 -1.437744 0.801623 1.025186 13 6 0 -3.038174 -0.457745 -0.476160 14 6 0 -0.805406 -2.514188 -0.940392 15 6 0 0.478307 -1.383656 0.866431 16 6 0 -3.968968 -0.907079 0.462164 17 6 0 -3.519361 -0.243077 -1.770074 18 6 0 2.652041 -0.968853 1.055478 19 6 0 -5.304213 -1.134358 0.171257 20 6 0 -4.851055 -0.457113 -2.113409 21 6 0 -3.121542 2.659961 1.389452 22 6 0 2.404126 -1.316497 2.361225 23 6 0 -5.722503 -0.899726 -1.130320 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.665001 3.762549 -0.327538 26 6 0 5.114076 -0.524563 1.273159 27 6 0 4.033037 -0.209986 -0.863107 28 6 0 6.325896 -0.140883 0.723261 29 6 0 5.239914 0.175332 -1.424885 30 6 0 6.396339 0.212345 -0.632990 31 6 0 7.644086 0.608549 -1.204826 32 1 0 -1.527239 -2.012063 1.021184 33 1 0 -0.379690 1.026513 1.181834 34 1 0 -1.858869 0.401614 1.947334 35 1 0 -0.152152 -2.101162 -1.710378 36 1 0 -1.796913 -2.678392 -1.369982 37 1 0 -0.404152 -3.480201 -0.623037 38 1 0 -1.071873 1.244847 -1.315711 39 1 0 -2.815576 0.094688 -2.522316 40 1 0 -5.989141 -1.481722 0.935492 41 1 0 -5.210968 -0.286980 -3.121828 42 1 0 -3.534976 2.283537 2.314791 43 1 0 3.087241 -1.361434 3.197299 44 1 0 -2.679240 4.528696 -1.090712 45 1 0 5.081662 -0.795639 2.323119 46 1 0 3.134206 -0.240159 -1.468365 47 1 0 7.219906 -0.113395 1.336962 48 1 0 5.293166 0.448421 -2.473467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076297 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130552 4.811445 7 N 5.931091 4.755612 6.548629 2.772548 1.351436 8 N 7.156875 5.001772 6.401169 4.786120 2.189809 9 N 9.352730 12.862135 15.805077 9.564158 11.109737 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672949 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916040 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306890 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260287 9.979988 4.401001 5.659780 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959645 3.843439 6.110974 4.205478 1.342037 22 C 1.712012 6.008826 10.154195 5.140696 5.872959 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141071 5.200822 6.618308 25 C 7.073223 5.395743 6.623961 4.017295 2.090244 26 C 4.702502 8.717238 12.437767 6.551677 7.704207 27 C 4.977127 8.086892 11.095169 4.947727 6.751963 28 C 6.077594 9.996601 13.545153 7.479632 8.732956 29 C 6.294650 9.450000 12.317847 6.116714 7.901998 30 C 6.767109 10.331481 13.496070 7.297114 8.826222 31 C 8.191692 11.722942 14.757051 8.523707 10.066325 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271521 3.895850 7.443262 2.596874 2.072908 34 H 3.416534 2.313807 6.347286 3.356036 2.059651 35 H 4.384794 4.944506 6.934645 2.537647 5.198430 36 H 4.784303 3.889196 5.444194 3.110255 5.176052 37 H 3.821166 4.586121 7.065071 3.851675 5.940613 38 H 5.208543 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867136 3.474774 6.139180 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186275 6.699516 44 H 8.006403 6.396641 7.120227 4.610804 3.131536 45 H 4.433270 8.677869 12.667397 7.033605 7.911601 46 H 4.909592 7.482805 10.182118 4.047965 6.144035 47 H 6.775665 10.845170 14.532693 8.509013 9.614182 48 H 7.118505 9.937718 12.445376 6.287139 8.240379 6 7 8 9 10 6 N 0.000000 7 N 5.088817 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613483 10.716025 12.702556 0.000000 10 C 3.235608 2.974555 4.501468 10.398360 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452394 1.547258 13 C 4.676026 3.424877 4.416611 11.840971 1.535096 14 C 3.026139 5.383524 7.029943 10.099628 2.553896 15 C 1.299012 4.887159 6.495313 8.873472 2.558826 16 C 5.525088 4.317707 4.702750 12.939259 2.577695 17 C 5.504637 3.703806 4.731892 12.236494 2.548745 18 C 1.377602 5.989169 7.753946 6.865817 4.444513 19 C 6.855588 5.240278 5.255442 14.236033 3.867906 20 C 6.839733 4.733348 5.278895 13.589666 3.844831 21 C 6.057672 2.198939 1.324455 12.294792 3.606646 22 C 2.315159 6.471170 7.940734 7.774675 4.816506 23 C 7.399734 5.388396 5.502327 14.508881 4.333005 24 C 2.454786 6.709732 8.604540 5.395753 5.557211 25 C 6.397757 1.323696 1.353540 11.750784 4.127450 26 C 3.746062 7.844677 9.621547 4.833155 6.830236 27 C 2.830684 6.575741 8.653543 4.833759 5.640905 28 C 4.880603 8.714398 10.557777 3.511179 7.934377 29 C 4.216333 7.586785 9.679906 3.511461 6.932333 30 C 5.073882 8.603481 10.589312 2.591980 7.984036 31 C 6.468448 9.739207 11.730304 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968108 2.734437 4.159938 9.479712 2.160925 34 H 4.072485 3.303534 3.919849 11.136449 2.194391 35 H 2.799427 5.293154 7.178370 9.319625 2.833892 36 H 4.064513 5.510428 6.986868 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135144 3.502384 38 H 3.792719 1.917766 4.052260 9.743630 1.934182 39 H 5.279522 3.546136 4.960092 11.537766 2.710504 40 H 7.586388 6.078177 5.814090 15.073744 4.730559 41 H 7.581720 5.306682 5.862227 14.000043 4.714273 42 H 6.411221 3.228129 2.153158 12.900936 4.016818 43 H 3.359273 7.332958 8.684359 7.746579 5.836440 44 H 7.099103 2.103221 2.150437 11.910573 4.961049 45 H 4.111163 8.216782 9.829347 5.633541 7.108596 46 H 2.449313 5.886263 8.046002 5.652444 4.880064 47 H 5.847183 9.637773 11.398959 3.494314 8.904792 48 H 4.844582 7.763445 9.920133 3.495027 7.270891 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586000 6.197325 4.757756 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582769 7.054380 5.333768 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689290 8.338090 6.625608 4.732210 27 C 5.223747 5.875240 7.086123 5.359651 4.123701 28 C 7.366293 7.826467 9.445889 7.697778 5.979906 29 C 6.586620 7.140463 8.356291 6.634316 5.509399 30 C 7.548871 8.029300 9.459580 7.706726 6.310197 31 C 8.923279 9.353601 10.760046 9.011955 7.720581 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133359 35 H 2.167458 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626056 43 H 4.947997 5.465563 7.199421 5.796726 3.498568 44 H 6.490817 4.461997 5.036973 7.289449 6.982580 45 H 6.362572 6.836559 8.595457 6.947049 4.864009 46 H 4.570772 5.310916 6.255404 4.579357 3.716538 47 H 8.305817 8.711450 10.422772 8.680771 6.876344 48 H 7.048976 7.594108 8.615195 6.951256 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781768 4.309117 6.827451 4.543666 4.997739 22 C 6.662612 7.301203 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809671 1.470285 9.275881 9.177871 25 C 4.912167 4.342335 7.250506 5.585153 5.076781 26 C 9.127197 9.158424 2.511253 10.494131 10.525075 27 C 8.140908 7.606734 2.482740 9.439736 8.975044 28 C 10.326638 10.156587 3.780623 11.685510 11.535637 29 C 9.462351 8.776054 3.762771 10.744375 10.134185 30 C 10.482942 9.991070 4.273865 11.805226 11.364140 31 C 11.829582 11.210144 5.702428 13.137343 12.573372 32 H 2.737797 3.858624 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631645 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569470 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102331 4.405331 5.371422 43 H 7.581391 8.341026 2.220567 8.923284 9.593641 44 H 5.798489 4.892561 7.953096 6.368142 5.533622 45 H 9.240643 9.541340 2.745902 10.611864 10.883761 46 H 7.390995 6.660405 2.670816 8.642620 8.014208 47 H 11.251049 11.180445 4.655795 12.619619 12.559111 48 H 9.810324 8.867557 4.630082 11.036494 10.190920 21 22 23 24 25 21 C 0.000000 22 C 6.876741 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822915 2.538639 9.811934 0.000000 25 C 2.090977 7.663041 5.632902 7.946348 0.000000 26 C 8.830635 3.025702 11.106255 1.403773 9.025275 27 C 8.031103 3.778099 9.783543 1.403212 7.805868 28 C 9.876367 4.409679 12.213743 2.425948 9.857849 29 C 9.165578 4.960028 11.018943 2.426825 8.749856 30 C 10.033502 5.219238 12.179917 2.803774 9.736792 31 C 11.262207 6.624175 13.451622 4.232355 10.816405 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824957 6.132055 4.663236 3.871271 34 H 2.646829 4.614796 5.108141 6.064808 4.137726 35 H 6.410500 4.871161 5.727890 4.901402 6.527615 36 H 6.153627 5.781470 4.316405 6.398547 6.582248 37 H 7.009700 4.633990 5.933046 5.355801 7.593166 38 H 3.677172 5.671236 5.124639 5.634725 3.139007 39 H 4.687875 7.285994 3.372942 7.434722 4.277023 40 H 5.057938 8.515102 2.162728 9.989810 6.336208 41 H 5.779429 9.439991 2.145514 9.850580 5.539737 42 H 1.081145 6.945167 5.175638 8.212562 3.150593 43 H 7.615045 1.080595 9.826141 2.948869 8.471598 44 H 3.136721 8.480729 6.223407 8.507926 1.081489 45 H 8.950166 2.727993 11.343151 2.165823 9.370905 46 H 7.464060 4.044413 8.887665 2.147325 7.138204 47 H 10.706998 5.068362 13.198929 3.408810 10.747320 48 H 9.519473 5.902180 11.178842 3.409979 8.883742 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709259 5.018254 6.821876 6.252955 7.061942 34 H 7.066419 6.556462 8.293554 7.862302 8.651148 35 H 6.254623 4.670142 7.192385 5.859890 7.028216 36 H 7.706292 6.351242 8.763598 7.593661 8.719455 37 H 6.540810 5.517299 7.632635 6.772102 7.738325 38 H 6.935346 5.327429 7.797733 6.402690 7.570097 39 H 8.812972 7.053319 9.703390 8.130300 9.404402 40 H 11.149511 10.261400 12.389634 11.593485 12.598815 41 H 11.224031 9.516269 12.161632 10.597844 11.881633 42 H 9.152952 8.578550 10.278501 9.768747 10.564577 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584314 8.219585 10.304753 9.043033 10.060145 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381636 3.252018 0.000000 34 H 10.014244 2.606448 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046020 2.473907 4.854753 4.877652 1.774137 38 H 8.739857 4.034339 2.600869 3.460905 3.492481 39 H 10.554826 4.319097 4.530184 4.581186 3.546101 40 H 13.957617 4.494127 6.149624 4.650798 6.438539 41 H 13.028019 5.806058 6.602122 6.116136 5.556534 42 H 11.839118 4.914937 3.580437 2.546762 6.846245 43 H 6.635086 5.143173 4.667334 5.397663 5.926733 44 H 11.043171 6.969127 4.766307 5.189946 7.122161 45 H 4.580846 6.844874 5.869339 7.053057 6.735451 46 H 4.596605 5.573739 4.579900 6.083558 3.784448 47 H 2.676157 8.956405 7.686177 9.113833 8.220993 48 H 2.676175 8.048881 6.773235 8.408168 6.060872 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931735 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420215 7.187042 4.508470 5.357817 4.701337 43 H 6.815379 5.592313 6.667698 8.347308 9.354729 44 H 7.266266 8.338895 3.663048 4.661384 7.154445 45 H 8.031099 6.780919 7.434424 9.307916 11.178502 46 H 5.501872 4.871594 4.463143 6.051681 9.516064 47 H 9.757549 8.561731 8.811078 10.753986 13.285798 48 H 7.827123 7.163630 6.518314 8.116601 11.943070 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485518 7.610414 0.000000 44 H 5.807393 4.167790 9.291554 0.000000 45 H 11.655231 9.150293 2.249896 10.011713 0.000000 46 H 8.507530 8.072131 4.798738 7.528662 4.298429 47 H 13.207481 11.062049 4.700784 11.199808 2.451540 48 H 10.549788 10.209367 6.348171 9.062004 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741162 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362306703 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3378 2813. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000414 -0.000003156 -0.000002097 2 9 0.000000309 -0.000002331 -0.000000766 3 9 -0.000000163 0.000001407 -0.000000203 4 8 -0.000000198 0.000001475 0.000000619 5 7 0.000000038 -0.000001073 0.000002961 6 7 0.000000069 -0.000000240 -0.000001313 7 7 -0.000000186 0.000000381 0.000003735 8 7 -0.000000018 -0.000001137 0.000005213 9 7 -0.000000286 0.000002457 -0.000000039 10 6 -0.000000007 0.000000067 0.000000074 11 6 0.000000140 -0.000000391 -0.000001639 12 6 0.000000127 -0.000001360 0.000001305 13 6 -0.000000052 0.000000414 0.000000018 14 6 -0.000000018 0.000001102 -0.000002853 15 6 0.000000212 -0.000001048 -0.000001708 16 6 0.000000121 -0.000000782 -0.000000392 17 6 -0.000000266 0.000001984 0.000000331 18 6 0.000000223 -0.000001171 -0.000001560 19 6 0.000000078 -0.000000490 -0.000000482 20 6 -0.000000292 0.000002340 0.000000279 21 6 0.000000031 -0.000001831 0.000003856 22 6 0.000000434 -0.000002812 -0.000001873 23 6 -0.000000135 0.000001090 -0.000000147 24 6 0.000000090 -0.000000445 -0.000001171 25 6 -0.000000282 0.000000269 0.000005196 26 6 0.000000185 -0.000001355 -0.000001305 27 6 -0.000000136 0.000001223 -0.000000699 28 6 0.000000116 -0.000000616 -0.000000999 29 6 -0.000000238 0.000001986 -0.000000449 30 6 -0.000000102 0.000001066 -0.000000586 31 6 -0.000000203 0.000001824 -0.000000281 32 1 0.000000243 -0.000001354 -0.000002132 33 1 0.000000130 -0.000001497 0.000001435 34 1 0.000000265 -0.000002509 0.000000890 35 1 -0.000000157 0.000002071 -0.000002449 36 1 -0.000000077 0.000001576 -0.000002913 37 1 0.000000072 0.000000723 -0.000004108 38 1 -0.000000264 0.000001544 0.000001811 39 1 -0.000000379 0.000002944 0.000000656 40 1 0.000000207 -0.000001464 -0.000000810 41 1 -0.000000455 0.000003563 0.000000546 42 1 0.000000234 -0.000003055 0.000003466 43 1 0.000000558 -0.000003812 -0.000002005 44 1 -0.000000377 0.000001174 0.000006097 45 1 0.000000382 -0.000002647 -0.000001629 46 1 -0.000000207 0.000001941 -0.000000649 47 1 0.000000213 -0.000001328 -0.000001103 48 1 -0.000000394 0.000003284 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006097 RMS 0.000001648 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 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 2.23D-11 DEPred=-7.71D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 4.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.22664921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59871 0.40129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 0.00000 -0.00000 2.77844 R34 2.62129 0.00000 -0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 -0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 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3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.739393D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715040 2.562903 2 9 0 -3.569146 -1.141897 1.732312 3 9 0 -7.010468 -1.112027 -1.437627 4 8 0 -0.873478 0.289534 -1.258819 5 7 0 -2.130163 2.040754 0.730046 6 7 0 1.550133 -1.017926 0.230145 7 7 0 -1.822773 2.742868 -0.383025 8 7 0 -3.484072 3.761739 0.750042 9 7 0 8.660244 0.931240 -1.670430 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256361 12 6 0 -1.437744 0.801624 1.025187 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514189 -0.940388 15 6 0 0.478307 -1.383656 0.866434 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519360 -0.243078 -1.770074 18 6 0 2.652041 -0.968853 1.055479 19 6 0 -5.304213 -1.134358 0.171257 20 6 0 -4.851053 -0.457115 -2.113409 21 6 0 -3.121543 2.659962 1.389447 22 6 0 2.404127 -1.316496 2.361227 23 6 0 -5.722502 -0.899728 -1.130320 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664998 3.762549 -0.327543 26 6 0 5.114078 -0.524574 1.273156 27 6 0 4.033034 -0.209975 -0.863103 28 6 0 6.325898 -0.140893 0.723258 29 6 0 5.239910 0.175344 -1.424882 30 6 0 6.396338 0.212347 -0.632991 31 6 0 7.644084 0.608551 -1.204828 32 1 0 -1.527240 -2.012062 1.021187 33 1 0 -0.379691 1.026514 1.181835 34 1 0 -1.858871 0.401616 1.947334 35 1 0 -0.152152 -2.101165 -1.710374 36 1 0 -1.796913 -2.678394 -1.369978 37 1 0 -0.404153 -3.480202 -0.623031 38 1 0 -1.071871 1.244845 -1.315710 39 1 0 -2.815575 0.094686 -2.522316 40 1 0 -5.989142 -1.481722 0.935492 41 1 0 -5.210966 -0.286982 -3.121829 42 1 0 -3.534980 2.283539 2.314785 43 1 0 3.087242 -1.361432 3.197301 44 1 0 -2.679234 4.528696 -1.090717 45 1 0 5.081668 -0.795660 2.323114 46 1 0 3.134200 -0.240140 -1.468358 47 1 0 7.219910 -0.113414 1.336955 48 1 0 5.293159 0.448442 -2.473462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076299 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931092 4.755614 6.548633 2.772548 1.351436 8 N 7.156877 5.001774 6.401169 4.786119 2.189809 9 N 9.352730 12.862135 15.805074 9.564155 11.109734 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872960 23 C 7.497745 3.590300 1.341031 4.994387 5.001230 24 C 3.979155 7.641257 11.141070 5.200820 6.618307 25 C 7.073224 5.395746 6.623964 4.017294 2.090244 26 C 4.702502 8.717241 12.437768 6.551679 7.704213 27 C 4.977127 8.086890 11.095166 4.947722 6.751955 28 C 6.077594 9.996604 13.545154 7.479632 8.732960 29 C 6.294650 9.449998 12.317843 6.116709 7.901990 30 C 6.767109 10.331481 13.496068 7.297111 8.826220 31 C 8.191692 11.722942 14.757048 8.523704 10.066322 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271522 3.895850 7.443262 2.596875 2.072908 34 H 3.416537 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944505 6.934644 2.537647 5.198429 36 H 4.784302 3.889194 5.444193 3.110255 5.176052 37 H 3.821165 4.586119 7.065070 3.851675 5.940613 38 H 5.208543 4.606881 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867140 3.474774 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699517 44 H 8.006404 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677874 12.667399 7.033608 7.911612 46 H 4.909592 7.482800 10.182113 4.047955 6.144020 47 H 6.775666 10.845174 14.532694 8.509015 9.614190 48 H 7.118505 9.937714 12.445371 6.287131 8.240366 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613482 10.716018 12.702552 0.000000 10 C 3.235608 2.974555 4.501468 10.398358 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452393 1.547258 13 C 4.676026 3.424879 4.416610 11.840969 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702751 12.939258 2.577695 17 C 5.504636 3.703807 4.731891 12.236491 2.548745 18 C 1.377602 5.989167 7.753946 6.865817 4.444513 19 C 6.855588 5.240281 5.255443 14.236031 3.867907 20 C 6.839732 4.733350 5.278894 13.589662 3.844831 21 C 6.057672 2.198939 1.324455 12.294789 3.606645 22 C 2.315159 6.471169 7.940736 7.774675 4.816506 23 C 7.399733 5.388399 5.502327 14.508879 4.333005 24 C 2.454786 6.709730 8.604539 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750777 4.127450 26 C 3.746061 7.844680 9.621555 4.833155 6.830238 27 C 2.830684 6.575730 8.653532 4.833759 5.640901 28 C 4.880603 8.714400 10.557782 3.511179 7.934379 29 C 4.216333 7.586773 9.679896 3.511461 6.932329 30 C 5.073882 8.603476 10.589309 2.591980 7.984035 31 C 6.468447 9.739201 11.730301 1.163398 9.302870 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968108 2.734437 4.159938 9.479711 2.160925 34 H 4.072486 3.303534 3.919849 11.136449 2.194391 35 H 2.799427 5.293154 7.178369 9.319624 2.833892 36 H 4.064512 5.510429 6.986867 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135144 3.502384 38 H 3.792717 1.917766 4.052259 9.743626 1.934183 39 H 5.279521 3.546137 4.960090 11.537762 2.710504 40 H 7.586388 6.078181 5.814091 15.073743 4.730559 41 H 7.581719 5.306684 5.862226 14.000039 4.714273 42 H 6.411222 3.228129 2.153158 12.900936 4.016817 43 H 3.359273 7.332957 8.684361 7.746580 5.836441 44 H 7.099101 2.103221 2.150437 11.910564 4.961050 45 H 4.111163 8.216791 9.829361 5.633541 7.108600 46 H 2.449313 5.886243 8.045984 5.652444 4.880057 47 H 5.847183 9.637779 11.398970 3.494314 8.904795 48 H 4.844582 7.763427 9.920116 3.495027 7.270886 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128985 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054379 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689295 8.338092 6.625605 4.732210 27 C 5.223746 5.875235 7.086119 5.359653 4.123700 28 C 7.366292 7.826470 9.445889 7.697776 5.979906 29 C 6.586620 7.140457 8.356288 6.634318 5.509398 30 C 7.548871 8.029299 9.459578 7.706725 6.310197 31 C 8.923279 9.353601 10.760045 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410417 2.733131 3.787111 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362572 6.836568 8.595460 6.947044 4.864009 46 H 4.570772 5.310905 6.255398 4.579362 3.716537 47 H 8.305817 8.711456 10.422774 8.680767 6.876344 48 H 7.048975 7.594099 8.615190 6.951260 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827453 4.543666 4.997737 22 C 6.662613 7.301204 1.373788 8.015464 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912169 4.342336 7.250505 5.585156 5.076782 26 C 9.127199 9.158425 2.511253 10.494133 10.525076 27 C 8.140905 7.606730 2.482740 9.439733 8.975040 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462348 8.776050 3.762771 10.744372 10.134181 30 C 10.482941 9.991068 4.273865 11.805225 11.364138 31 C 11.829581 11.210141 5.702428 13.137342 12.573369 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169418 5.116660 35 H 4.551248 3.846316 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130449 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102333 4.405329 5.371419 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953094 6.368146 5.533625 45 H 9.240647 9.541342 2.745902 10.611867 10.883763 46 H 7.390990 6.660398 2.670816 8.642615 8.014203 47 H 11.251052 11.180446 4.655795 12.619621 12.559112 48 H 9.810319 8.867551 4.630082 11.036490 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822916 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632904 7.946346 0.000000 26 C 8.830643 3.025702 11.106256 1.403773 9.025280 27 C 8.031095 3.778099 9.783539 1.403212 7.805856 28 C 9.876373 4.409679 12.213743 2.425948 9.857852 29 C 9.165570 4.960028 11.018940 2.426825 8.749843 30 C 10.033501 5.219238 12.179915 2.803774 9.736788 31 C 11.262206 6.624175 13.451620 4.232355 10.816399 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663237 3.871271 34 H 2.646829 4.614799 5.108140 6.064809 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153626 5.781469 4.316404 6.398546 6.582248 37 H 7.009700 4.633989 5.933046 5.355800 7.593166 38 H 3.677171 5.671234 5.124640 5.634723 3.139006 39 H 4.687872 7.285994 3.372942 7.434720 4.277022 40 H 5.057939 8.515103 2.162728 9.989810 6.336211 41 H 5.779427 9.439991 2.145514 9.850579 5.539738 42 H 1.081145 6.945171 5.175635 8.212564 3.150593 43 H 7.615048 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480728 6.223410 8.507922 1.081489 45 H 8.950180 2.727993 11.343153 2.165823 9.370916 46 H 7.464045 4.044412 8.887660 2.147325 7.138184 47 H 10.707008 5.068363 13.198931 3.408811 10.747327 48 H 9.519459 5.902180 11.178837 3.409979 8.883723 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709265 5.018248 6.821880 6.252950 7.061942 34 H 7.066425 6.556458 8.293559 7.862298 8.651149 35 H 6.254620 4.670144 7.192382 5.859892 7.028215 36 H 7.706289 6.351243 8.763595 7.593663 8.719455 37 H 6.540805 5.517304 7.632631 6.772107 7.738326 38 H 6.935347 5.327420 7.797734 6.402682 7.570093 39 H 8.812972 7.053314 9.703389 8.130295 9.404399 40 H 11.149513 10.261398 12.389636 11.593483 12.598814 41 H 11.224031 9.516265 12.161631 10.597839 11.881631 42 H 9.152961 8.578544 10.278509 9.768741 10.564577 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584318 8.219571 10.304755 9.043019 10.060139 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381635 3.252017 0.000000 34 H 10.014245 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046021 2.473907 4.854753 4.877652 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554823 4.319098 4.530184 4.581185 3.546101 40 H 13.957616 4.494127 6.149624 4.650798 6.438538 41 H 13.028015 5.806059 6.602122 6.116136 5.556534 42 H 11.839119 4.914937 3.580438 2.546762 6.846244 43 H 6.635087 5.143173 4.667334 5.397665 5.926732 44 H 11.043163 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869350 7.053067 6.735446 46 H 4.596605 5.573739 4.579887 6.083549 3.784454 47 H 2.676157 8.956405 7.686184 9.113840 8.220989 48 H 2.676175 8.048881 6.773226 8.408161 6.060875 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701335 43 H 6.815379 5.592313 6.667696 8.347307 9.354731 44 H 7.266266 8.338895 3.663047 4.661385 7.154449 45 H 8.031095 6.780911 7.434430 9.307918 11.178506 46 H 5.501876 4.871604 4.463129 6.051674 9.516060 47 H 9.757546 8.561725 8.811080 10.753987 13.285800 48 H 7.827126 7.163637 6.518302 8.116594 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291553 0.000000 45 H 11.655233 9.150309 2.249896 10.011724 0.000000 46 H 8.507524 8.072118 4.798737 7.528640 4.298429 47 H 13.207481 11.062061 4.700785 11.199814 2.451540 48 H 10.549781 10.209355 6.348170 9.061982 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362570434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003162 -0.000002083 2 9 0.000000304 -0.000002320 -0.000000787 3 9 -0.000000189 0.000001403 -0.000000211 4 8 -0.000000201 0.000001469 0.000000610 5 7 0.000000092 -0.000001201 0.000003051 6 7 -0.000000030 -0.000000305 -0.000001096 7 7 -0.000000146 0.000000387 0.000003619 8 7 0.000000100 -0.000001201 0.000005082 9 7 -0.000000303 0.000002447 -0.000000028 10 6 -0.000000002 -0.000000005 0.000000093 11 6 0.000000179 -0.000000369 -0.000001562 12 6 0.000000163 -0.000001448 0.000001293 13 6 -0.000000059 0.000000441 0.000000010 14 6 -0.000000017 0.000001114 -0.000002842 15 6 0.000000336 -0.000001023 -0.000001864 16 6 0.000000160 -0.000000782 -0.000000366 17 6 -0.000000243 0.000001983 0.000000358 18 6 0.000000244 -0.000001093 -0.000001818 19 6 0.000000068 -0.000000495 -0.000000482 20 6 -0.000000299 0.000002348 0.000000258 21 6 -0.000000048 -0.000001642 0.000003806 22 6 0.000000518 -0.000002811 -0.000001887 23 6 -0.000000117 0.000001094 -0.000000133 24 6 0.000000091 -0.000000444 -0.000001150 25 6 -0.000000474 0.000000388 0.000005386 26 6 0.000000055 -0.000001348 -0.000001377 27 6 -0.000000150 0.000001179 -0.000000591 28 6 0.000000098 -0.000000641 -0.000000858 29 6 -0.000000382 0.000001955 -0.000000519 30 6 -0.000000144 0.000001050 -0.000000558 31 6 -0.000000035 0.000001883 -0.000000364 32 1 0.000000256 -0.000001350 -0.000002159 33 1 0.000000116 -0.000001475 0.000001435 34 1 0.000000259 -0.000002498 0.000000892 35 1 -0.000000166 0.000002060 -0.000002444 36 1 -0.000000082 0.000001565 -0.000002923 37 1 0.000000070 0.000000725 -0.000004120 38 1 -0.000000271 0.000001563 0.000001805 39 1 -0.000000382 0.000002946 0.000000644 40 1 0.000000208 -0.000001467 -0.000000807 41 1 -0.000000455 0.000003566 0.000000541 42 1 0.000000247 -0.000003076 0.000003481 43 1 0.000000599 -0.000003822 -0.000001931 44 1 -0.000000359 0.000001133 0.000006108 45 1 0.000000406 -0.000002624 -0.000001611 46 1 -0.000000165 0.000001931 -0.000000648 47 1 0.000000237 -0.000001304 -0.000001099 48 1 -0.000000365 0.000003276 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006108 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000045 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= -2.55D-11 DEPred=-1.74D-12 R= 1.46D+01 Trust test= 1.46D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.70297338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42870 0.57130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 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3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.996092D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715046 2.562900 2 9 0 -3.569144 -1.141895 1.732313 3 9 0 -7.010470 -1.112023 -1.437623 4 8 0 -0.873478 0.289532 -1.258821 5 7 0 -2.130160 2.040753 0.730045 6 7 0 1.550132 -1.017927 0.230143 7 7 0 -1.822773 2.742866 -0.383027 8 7 0 -3.484068 3.761740 0.750043 9 7 0 8.660244 0.931246 -1.670425 10 6 0 -1.561192 -0.210094 -0.138945 11 6 0 -0.886811 -1.562554 0.256358 12 6 0 -1.437742 0.801622 1.025185 13 6 0 -3.038174 -0.457745 -0.476159 14 6 0 -0.805408 -2.514191 -0.940390 15 6 0 0.478307 -1.383658 0.866432 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519362 -0.243078 -1.770074 18 6 0 2.652040 -0.968856 1.055478 19 6 0 -5.304214 -1.134355 0.171260 20 6 0 -4.851055 -0.457113 -2.113407 21 6 0 -3.121539 2.659962 1.389448 22 6 0 2.404127 -1.316501 2.361225 23 6 0 -5.722504 -0.899725 -1.130317 24 6 0 3.948666 -0.565586 0.491676 25 6 0 -2.664997 3.762548 -0.327543 26 6 0 5.114075 -0.524568 1.273159 27 6 0 4.033035 -0.209980 -0.863104 28 6 0 6.325895 -0.140885 0.723261 29 6 0 5.239911 0.175341 -1.424882 30 6 0 6.396337 0.212350 -0.632989 31 6 0 7.644083 0.608556 -1.204824 32 1 0 -1.527240 -2.012063 1.021185 33 1 0 -0.379688 1.026512 1.181832 34 1 0 -1.858868 0.401615 1.947333 35 1 0 -0.152153 -2.101166 -1.710377 36 1 0 -1.796914 -2.678395 -1.369980 37 1 0 -0.404154 -3.480204 -0.623035 38 1 0 -1.071872 1.244843 -1.315713 39 1 0 -2.815576 0.094685 -2.522316 40 1 0 -5.989142 -1.481718 0.935495 41 1 0 -5.210969 -0.286981 -3.121826 42 1 0 -3.534973 2.283540 2.314788 43 1 0 3.087242 -1.361439 3.197299 44 1 0 -2.679235 4.528694 -1.090718 45 1 0 5.081663 -0.795650 2.323117 46 1 0 3.134203 -0.240150 -1.468361 47 1 0 7.219906 -0.113401 1.336961 48 1 0 5.293162 0.448435 -2.473463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436841 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130551 4.811442 7 N 5.931094 4.755612 6.548630 2.772548 1.351436 8 N 7.156877 5.001772 6.401169 4.786120 2.189809 9 N 9.352730 12.862133 15.805076 9.564155 11.109730 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672951 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916038 4.082251 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260287 9.979988 4.401000 5.659779 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959648 3.843439 6.110973 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140697 5.872960 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141070 5.200821 6.618304 25 C 7.073226 5.395744 6.623961 4.017295 2.090244 26 C 4.702502 8.717237 12.437767 6.551677 7.704206 27 C 4.977127 8.086889 11.095168 4.947724 6.751955 28 C 6.077594 9.996600 13.545153 7.479632 8.732953 29 C 6.294650 9.449997 12.317845 6.116710 7.901989 30 C 6.767109 10.331479 13.496069 7.297112 8.826216 31 C 8.191692 11.722940 14.757050 8.523705 10.066317 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271524 3.895850 7.443262 2.596874 2.072908 34 H 3.416536 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944506 6.934646 2.537647 5.198429 36 H 4.784302 3.889197 5.444195 3.110254 5.176052 37 H 3.821164 4.586121 7.065072 3.851675 5.940613 38 H 5.208545 4.606881 6.390354 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360947 5.195106 2.599123 4.755732 5.454048 42 H 5.867139 3.474774 6.139179 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186276 6.699517 44 H 8.006406 6.396642 7.120227 4.610804 3.131536 45 H 4.433270 8.677869 12.667397 7.033606 7.911603 46 H 4.909592 7.482802 10.182116 4.047959 6.144024 47 H 6.775665 10.845170 14.532693 8.509013 9.614180 48 H 7.118505 9.937715 12.445375 6.287134 8.240368 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613483 10.716016 12.702546 0.000000 10 C 3.235607 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587512 2.428937 3.609079 10.452389 1.547258 13 C 4.676026 3.424878 4.416611 11.840969 1.535096 14 C 3.026140 5.383524 7.029942 10.099631 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525088 4.317707 4.702750 12.939257 2.577695 17 C 5.504637 3.703806 4.731892 12.236493 2.548745 18 C 1.377602 5.989167 7.753944 6.865817 4.444512 19 C 6.855588 5.240278 5.255442 14.236031 3.867906 20 C 6.839733 4.733348 5.278894 13.589665 3.844831 21 C 6.057670 2.198939 1.324455 12.294783 3.606646 22 C 2.315159 6.471171 7.940735 7.774675 4.816506 23 C 7.399734 5.388396 5.502327 14.508880 4.333005 24 C 2.454786 6.709729 8.604535 5.395753 5.557210 25 C 6.397755 1.323696 1.353540 11.750774 4.127450 26 C 3.746061 7.844676 9.621546 4.833155 6.830236 27 C 2.830684 6.575732 8.653533 4.833759 5.640902 28 C 4.880603 8.714395 10.557773 3.511179 7.934376 29 C 4.216333 7.586775 9.679895 3.511461 6.932330 30 C 5.073882 8.603474 10.589304 2.591980 7.984034 31 C 6.468448 9.739199 11.730295 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968105 2.734437 4.159938 9.479705 2.160925 34 H 4.072483 3.303534 3.919849 11.136444 2.194391 35 H 2.799428 5.293154 7.178370 9.319627 2.833892 36 H 4.064513 5.510428 6.986868 11.066703 2.768307 37 H 3.257293 6.387228 7.988551 10.135148 3.502384 38 H 3.792718 1.917766 4.052259 9.743626 1.934182 39 H 5.279522 3.546136 4.960092 11.537764 2.710504 40 H 7.586387 6.078178 5.814089 15.073742 4.730559 41 H 7.581719 5.306682 5.862227 14.000042 4.714273 42 H 6.411219 3.228129 2.153158 12.900928 4.016818 43 H 3.359273 7.332959 8.684361 7.746579 5.836441 44 H 7.099100 2.103221 2.150437 11.910562 4.961050 45 H 4.111163 8.216784 9.829350 5.633541 7.108597 46 H 2.449313 5.886250 8.045989 5.652444 4.880059 47 H 5.847183 9.637772 11.398958 3.494314 8.904792 48 H 4.844582 7.763431 9.920118 3.495028 7.270887 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439054 22 C 3.914240 4.586001 6.197325 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582766 7.054379 5.333769 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689289 8.338090 6.625608 4.732210 27 C 5.223747 5.875234 7.086120 5.359654 4.123700 28 C 7.366293 7.826464 9.445888 7.697779 5.979906 29 C 6.586620 7.140456 8.356289 6.634319 5.509398 30 C 7.548871 8.029295 9.459578 7.706727 6.310197 31 C 8.923280 9.353596 10.760045 9.011957 7.720581 32 H 1.094152 2.815112 2.634552 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947996 5.465564 7.199421 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362571 6.836560 8.595457 6.947048 4.864008 46 H 4.570772 5.310908 6.255401 4.579361 3.716538 47 H 8.305817 8.711449 10.422772 8.680770 6.876344 48 H 7.048976 7.594099 8.615192 6.951260 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827450 4.543666 4.997738 22 C 6.662611 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809671 1.470285 9.275880 9.177871 25 C 4.912167 4.342335 7.250504 5.585153 5.076781 26 C 9.127196 9.158424 2.511253 10.494130 10.525075 27 C 8.140905 7.606733 2.482740 9.439735 8.975043 28 C 10.326638 10.156587 3.780623 11.685509 11.535637 29 C 9.462349 8.776052 3.762771 10.744373 10.134183 30 C 10.482941 9.991069 4.273865 11.805224 11.364139 31 C 11.829580 11.210142 5.702428 13.137342 12.573371 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798113 4.169419 5.116660 35 H 4.551249 3.846316 4.098241 5.569471 4.994500 36 H 3.348454 3.009596 5.347763 4.130451 3.848968 37 H 4.528414 4.636723 4.297046 5.490400 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102329 4.405331 5.371422 43 H 7.581392 8.341027 2.220567 8.923284 9.593642 44 H 5.798489 4.892561 7.953094 6.368142 5.533623 45 H 9.240644 9.541341 2.745902 10.611864 10.883761 46 H 7.390993 6.660402 2.670816 8.642617 8.014206 47 H 11.251049 11.180445 4.655795 12.619619 12.559112 48 H 9.810321 8.867554 4.630082 11.036492 10.190918 21 22 23 24 25 21 C 0.000000 22 C 6.876742 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822911 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632902 7.946344 0.000000 26 C 8.830634 3.025701 11.106254 1.403773 9.025274 27 C 8.031095 3.778099 9.783541 1.403212 7.805858 28 C 9.876364 4.409679 12.213743 2.425948 9.857846 29 C 9.165568 4.960027 11.018942 2.426825 8.749844 30 C 10.033495 5.219238 12.179916 2.803774 9.736785 31 C 11.262199 6.624175 13.451621 4.232355 10.816396 32 H 4.950276 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824958 6.132055 4.663232 3.871271 34 H 2.646829 4.614797 5.108141 6.064805 4.137726 35 H 6.410500 4.871160 5.727891 4.901403 6.527615 36 H 6.153628 5.781469 4.316406 6.398548 6.582248 37 H 7.009701 4.633989 5.933047 5.355802 7.593166 38 H 3.677172 5.671237 5.124638 5.634723 3.139007 39 H 4.687874 7.285995 3.372942 7.434721 4.277023 40 H 5.057938 8.515101 2.162728 9.989809 6.336208 41 H 5.779429 9.439992 2.145514 9.850580 5.539737 42 H 1.081145 6.945168 5.175637 8.212558 3.150593 43 H 7.615047 1.080595 9.826141 2.948869 8.471599 44 H 3.136721 8.480730 6.223407 8.507921 1.081489 45 H 8.950168 2.727992 11.343151 2.165823 9.370907 46 H 7.464049 4.044413 8.887664 2.147325 7.138191 47 H 10.706996 5.068362 13.198929 3.408810 10.747318 48 H 9.519460 5.902180 11.178840 3.409979 8.883727 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709258 5.018246 6.821873 6.252947 7.061937 34 H 7.066418 6.556456 8.293552 7.862296 8.651144 35 H 6.254623 4.670145 7.192385 5.859893 7.028217 36 H 7.706292 6.351244 8.763598 7.593664 8.719457 37 H 6.540810 5.517304 7.632636 6.772108 7.738329 38 H 6.935346 5.327423 7.797732 6.402684 7.570093 39 H 8.812972 7.053317 9.703390 8.130298 9.404401 40 H 11.149510 10.261399 12.389633 11.593483 12.598813 41 H 11.224031 9.516268 12.161632 10.597842 11.881633 42 H 9.152950 8.578542 10.278498 9.768738 10.564570 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584313 8.219574 10.304750 9.043021 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381630 3.252019 0.000000 34 H 10.014239 2.606448 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046025 2.473907 4.854753 4.877653 1.774137 38 H 8.739853 4.034339 2.600869 3.460905 3.492481 39 H 10.554825 4.319097 4.530184 4.581186 3.546101 40 H 13.957616 4.494127 6.149624 4.650798 6.438540 41 H 13.028018 5.806058 6.602122 6.116136 5.556535 42 H 11.839111 4.914938 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667335 5.397663 5.926732 44 H 11.043161 6.969128 4.766307 5.189946 7.122161 45 H 4.580847 6.844874 5.869341 7.053058 6.735449 46 H 4.596605 5.573739 4.579889 6.083550 3.784453 47 H 2.676157 8.956405 7.686175 9.113831 8.220993 48 H 2.676175 8.048882 6.773225 8.408160 6.060876 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711906 2.412315 0.000000 40 H 4.931736 6.133111 6.056535 4.951063 0.000000 41 H 4.521459 6.288569 4.768716 2.498597 4.300559 42 H 6.420215 7.187042 4.508469 5.357817 4.701336 43 H 6.815379 5.592312 6.667699 8.347308 9.354729 44 H 7.266265 8.338895 3.663047 4.661384 7.154445 45 H 8.031098 6.780917 7.434426 9.307917 11.178502 46 H 5.501875 4.871601 4.463135 6.051678 9.516062 47 H 9.757549 8.561731 8.811078 10.753986 13.285797 48 H 7.827127 7.163637 6.518306 8.116598 11.943068 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610415 0.000000 44 H 5.807393 4.167790 9.291556 0.000000 45 H 11.655232 9.150295 2.249895 10.011716 0.000000 46 H 8.507528 8.072121 4.798737 7.528648 4.298429 47 H 13.207481 11.062047 4.700784 11.199806 2.451540 48 H 10.549786 10.209355 6.348170 9.061987 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363460434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000003147 -0.000002112 2 9 0.000000311 -0.000002329 -0.000000767 3 9 -0.000000163 0.000001403 -0.000000204 4 8 -0.000000210 0.000001487 0.000000601 5 7 -0.000000000 -0.000001001 0.000002909 6 7 0.000000089 -0.000000234 -0.000001409 7 7 -0.000000178 0.000000348 0.000003800 8 7 -0.000000095 -0.000001088 0.000005277 9 7 -0.000000245 0.000002462 -0.000000060 10 6 -0.000000025 0.000000096 0.000000083 11 6 0.000000114 -0.000000390 -0.000001677 12 6 0.000000103 -0.000001326 0.000001327 13 6 -0.000000059 0.000000408 0.000000005 14 6 -0.000000026 0.000001092 -0.000002861 15 6 0.000000163 -0.000001061 -0.000001645 16 6 0.000000120 -0.000000786 -0.000000408 17 6 -0.000000247 0.000001981 0.000000357 18 6 0.000000181 -0.000001218 -0.000001439 19 6 0.000000091 -0.000000495 -0.000000474 20 6 -0.000000288 0.000002345 0.000000278 21 6 0.000000092 -0.000001926 0.000003870 22 6 0.000000418 -0.000002806 -0.000001826 23 6 -0.000000134 0.000001091 -0.000000142 24 6 0.000000096 -0.000000435 -0.000001170 25 6 -0.000000213 0.000000212 0.000005134 26 6 0.000000280 -0.000001342 -0.000001275 27 6 -0.000000096 0.000001250 -0.000000785 28 6 0.000000142 -0.000000576 -0.000001132 29 6 -0.000000095 0.000002000 -0.000000399 30 6 -0.000000032 0.000001087 -0.000000621 31 6 -0.000000473 0.000001745 -0.000000156 32 1 0.000000245 -0.000001353 -0.000002133 33 1 0.000000120 -0.000001503 0.000001437 34 1 0.000000274 -0.000002512 0.000000888 35 1 -0.000000154 0.000002074 -0.000002450 36 1 -0.000000075 0.000001576 -0.000002910 37 1 0.000000074 0.000000719 -0.000004103 38 1 -0.000000251 0.000001538 0.000001802 39 1 -0.000000388 0.000002943 0.000000656 40 1 0.000000205 -0.000001466 -0.000000815 41 1 -0.000000457 0.000003565 0.000000543 42 1 0.000000230 -0.000003047 0.000003453 43 1 0.000000529 -0.000003808 -0.000002038 44 1 -0.000000380 0.000001200 0.000006080 45 1 0.000000376 -0.000002650 -0.000001623 46 1 -0.000000228 0.000001939 -0.000000655 47 1 0.000000175 -0.000001336 -0.000001112 48 1 -0.000000411 0.000003271 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006080 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000024 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= 3.64D-11 DEPred=-2.00D-12 R=-1.82D+01 Trust test=-1.82D+01 RLast= 1.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.62247587D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63262 0.36738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 -0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 -0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 -0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 -0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 -0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 -0.00000 0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 -0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 -0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 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1.98166 -0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 -0.00000 0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 -0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 0.00000 0.00000 2.13458 A43 2.05661 0.00000 -0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 -0.00000 0.00000 -0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 0.00000 1.99992 A46 2.07765 -0.00000 -0.00000 0.00000 0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 -0.00000 -0.00000 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0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 -0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 -0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 -0.00000 -0.00000 -0.00000 1.10566 D12 -3.11965 -0.00000 -0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 D14 -2.06870 -0.00000 -0.00000 -0.00000 -0.00000 -2.06870 D15 -0.01084 -0.00000 -0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 -0.00000 0.00000 -0.00000 -0.00376 D17 -3.13851 -0.00000 -0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 0.00000 0.00000 0.00000 0.03312 D20 -0.00827 0.00000 -0.00000 -0.00000 -0.00000 -0.00827 D21 -3.12051 0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 0.00000 0.00000 -0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 0.00000 -0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 -0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 0.00000 -0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 -0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 -0.00000 -0.00000 -0.00000 -0.82308 D35 1.22470 -0.00000 -0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 -0.00000 -0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 0.00000 -0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 -0.00000 -0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 -0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 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0.00013 D96 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D103 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D112 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.059865D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562902 2 9 0 -3.569146 -1.141898 1.732311 3 9 0 -7.010468 -1.112027 -1.437628 4 8 0 -0.873478 0.289535 -1.258818 5 7 0 -2.130164 2.040753 0.730048 6 7 0 1.550133 -1.017926 0.230144 7 7 0 -1.822774 2.742868 -0.383023 8 7 0 -3.484074 3.761739 0.750044 9 7 0 8.660246 0.931237 -1.670430 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562551 0.256360 12 6 0 -1.437745 0.801623 1.025187 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805407 -2.514189 -0.940389 15 6 0 0.478308 -1.383655 0.866433 16 6 0 -3.968969 -0.907080 0.462164 17 6 0 -3.519360 -0.243077 -1.770074 18 6 0 2.652041 -0.968853 1.055479 19 6 0 -5.304213 -1.134359 0.171256 20 6 0 -4.851053 -0.457113 -2.113409 21 6 0 -3.121545 2.659961 1.389449 22 6 0 2.404127 -1.316495 2.361226 23 6 0 -5.722502 -0.899727 -1.130321 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.664999 3.762549 -0.327540 26 6 0 5.114077 -0.524570 1.273157 27 6 0 4.033035 -0.209979 -0.863105 28 6 0 6.325897 -0.140889 0.723259 29 6 0 5.239912 0.175339 -1.424884 30 6 0 6.396339 0.212345 -0.632991 31 6 0 7.644085 0.608549 -1.204828 32 1 0 -1.527239 -2.012062 1.021186 33 1 0 -0.379691 1.026514 1.181836 34 1 0 -1.858871 0.401615 1.947335 35 1 0 -0.152152 -2.101163 -1.710375 36 1 0 -1.796913 -2.678393 -1.369978 37 1 0 -0.404152 -3.480201 -0.623033 38 1 0 -1.071872 1.244846 -1.315710 39 1 0 -2.815575 0.094688 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210966 -0.286980 -3.121829 42 1 0 -3.534981 2.283537 2.314787 43 1 0 3.087242 -1.361431 3.197300 44 1 0 -2.679236 4.528696 -1.090715 45 1 0 5.081666 -0.795652 2.323115 46 1 0 3.134203 -0.240147 -1.468361 47 1 0 7.219908 -0.113407 1.336957 48 1 0 5.293162 0.448433 -2.473465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076298 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811445 7 N 5.931091 4.755614 6.548632 2.772548 1.351436 8 N 7.156876 5.001773 6.401168 4.786119 2.189809 9 N 9.352730 12.862136 15.805075 9.564156 11.109737 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090357 6.369596 2.392941 3.841108 12 C 3.672949 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082249 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260288 9.979988 4.400999 5.659781 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959647 3.843440 6.110972 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140695 5.872960 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618308 25 C 7.073223 5.395745 6.623963 4.017294 2.090244 26 C 4.702502 8.717240 12.437767 6.551678 7.704212 27 C 4.977127 8.086891 11.095167 4.947724 6.751959 28 C 6.077594 9.996603 13.545153 7.479632 8.732960 29 C 6.294650 9.449999 12.317844 6.116711 7.901995 30 C 6.767109 10.331481 13.496069 7.297112 8.826222 31 C 8.191692 11.722943 14.757049 8.523706 10.066325 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271521 3.895851 7.443262 2.596875 2.072908 34 H 3.416536 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944504 6.934643 2.537647 5.198429 36 H 4.784303 3.889194 5.444193 3.110255 5.176052 37 H 3.821165 4.586119 7.065070 3.851675 5.940613 38 H 5.208542 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851600 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867139 3.474774 6.139176 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699517 44 H 8.006402 6.396644 7.120230 4.610804 3.131536 45 H 4.433270 8.677872 12.667398 7.033606 7.911608 46 H 4.909592 7.482803 10.182115 4.047959 6.144027 47 H 6.775665 10.845173 14.532693 8.509014 9.614187 48 H 7.118505 9.937716 12.445373 6.287135 8.240373 6 7 8 9 10 6 N 0.000000 7 N 5.088815 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613483 10.716022 12.702556 0.000000 10 C 3.235608 2.974555 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587515 2.428937 3.609079 10.452395 1.547258 13 C 4.676026 3.424879 4.416610 11.840970 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702751 12.939259 2.577695 17 C 5.504637 3.703807 4.731890 12.236492 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855588 5.240280 5.255442 14.236032 3.867906 20 C 6.839732 4.733349 5.278893 13.589663 3.844831 21 C 6.057673 2.198939 1.324455 12.294793 3.606645 22 C 2.315159 6.471169 7.940735 7.774675 4.816506 23 C 7.399733 5.388398 5.502327 14.508880 4.333005 24 C 2.454786 6.709731 8.604540 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750781 4.127450 26 C 3.746061 7.844679 9.621553 4.833155 6.830237 27 C 2.830684 6.575735 8.653538 4.833759 5.640903 28 C 4.880603 8.714400 10.557782 3.511179 7.934378 29 C 4.216333 7.586779 9.679902 3.511461 6.932331 30 C 5.073882 8.603478 10.589312 2.591980 7.984036 31 C 6.468448 9.739204 11.730304 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968109 2.734437 4.159938 9.479713 2.160925 34 H 4.072487 3.303534 3.919849 11.136451 2.194391 35 H 2.799427 5.293154 7.178369 9.319625 2.833892 36 H 4.064512 5.510429 6.986867 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135144 3.502384 38 H 3.792718 1.917766 4.052259 9.743628 1.934183 39 H 5.279521 3.546137 4.960089 11.537763 2.710504 40 H 7.586388 6.078180 5.814091 15.073744 4.730559 41 H 7.581719 5.306683 5.862225 14.000040 4.714273 42 H 6.411223 3.228129 2.153159 12.900939 4.016818 43 H 3.359274 7.332956 8.684361 7.746579 5.836441 44 H 7.099102 2.103221 2.150437 11.910568 4.961050 45 H 4.111163 8.216788 9.829357 5.633541 7.108598 46 H 2.449313 5.886252 8.045992 5.652444 4.880060 47 H 5.847183 9.637777 11.398967 3.494314 8.904794 48 H 4.844582 7.763435 9.920124 3.495027 7.270889 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586001 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054379 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689294 8.338091 6.625606 4.732210 27 C 5.223747 5.875238 7.086121 5.359652 4.123700 28 C 7.366292 7.826470 9.445889 7.697777 5.979906 29 C 6.586620 7.140461 8.356289 6.634318 5.509398 30 C 7.548871 8.029301 9.459579 7.706725 6.310197 31 C 8.923279 9.353602 10.760046 9.011955 7.720580 32 H 1.094152 2.815111 2.634553 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167458 4.190730 3.543054 1.090968 2.748134 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870781 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608566 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947996 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036974 7.289449 6.982579 45 H 6.362571 6.836565 8.595459 6.947046 4.864008 46 H 4.570772 5.310911 6.255401 4.579360 3.716538 47 H 8.305817 8.711455 10.422773 8.680768 6.876344 48 H 7.048976 7.594104 8.615192 6.951258 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309115 6.827453 4.543666 4.997736 22 C 6.662613 7.301203 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809670 1.470285 9.275881 9.177870 25 C 4.912169 4.342335 7.250505 5.585155 5.076782 26 C 9.127198 9.158424 2.511253 10.494132 10.525075 27 C 8.140906 7.606732 2.482740 9.439735 8.975041 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462350 8.776052 3.762771 10.744373 10.134182 30 C 10.482942 9.991069 4.273865 11.805225 11.364138 31 C 11.829582 11.210142 5.702428 13.137342 12.573370 32 H 2.737797 3.858625 4.307650 3.969670 4.826106 33 H 4.140003 4.492567 3.631647 5.471888 5.749163 34 H 2.893255 4.122133 4.798117 4.169418 5.116660 35 H 4.551247 3.846315 4.098240 5.569469 4.994498 36 H 3.348451 3.009596 5.347762 4.130448 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083441 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714915 4.803136 7.102334 4.405329 5.371418 43 H 7.581393 8.341026 2.220567 8.923286 9.593642 44 H 5.798491 4.892561 7.953095 6.368145 5.533624 45 H 9.240646 9.541341 2.745902 10.611866 10.883762 46 H 7.390993 6.660401 2.670816 8.642617 8.014205 47 H 11.251051 11.180445 4.655795 12.619621 12.559112 48 H 9.810321 8.867553 4.630082 11.036492 10.190916 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077952 8.854756 0.000000 24 C 7.822917 2.538639 9.811933 0.000000 25 C 2.090977 7.663041 5.632903 7.946347 0.000000 26 C 8.830641 3.025701 11.106255 1.403773 9.025278 27 C 8.031100 3.778099 9.783541 1.403212 7.805862 28 C 9.876372 4.409679 12.213743 2.425948 9.857851 29 C 9.165575 4.960027 11.018941 2.426825 8.749849 30 C 10.033503 5.219238 12.179916 2.803774 9.736791 31 C 11.262208 6.624175 13.451621 4.232355 10.816403 32 H 4.950275 4.211313 4.844224 5.688429 6.038186 33 H 3.198283 3.824957 6.132055 4.663238 3.871271 34 H 2.646829 4.614799 5.108140 6.064810 4.137726 35 H 6.410500 4.871160 5.727889 4.901402 6.527615 36 H 6.153626 5.781470 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355800 7.593166 38 H 3.677171 5.671234 5.124639 5.634724 3.139006 39 H 4.687872 7.285994 3.372942 7.434720 4.277022 40 H 5.057938 8.515103 2.162728 9.989811 6.336210 41 H 5.779426 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945171 5.175634 8.212565 3.150593 43 H 7.615048 1.080595 9.826142 2.948869 8.471597 44 H 3.136721 8.480728 6.223409 8.507923 1.081489 45 H 8.950176 2.727992 11.343152 2.165823 9.370912 46 H 7.464052 4.044413 8.887662 2.147325 7.138193 47 H 10.707006 5.068362 13.198930 3.408810 10.747325 48 H 9.519467 5.902180 11.178839 3.409979 8.883732 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709264 5.018252 6.821880 6.252954 7.061944 34 H 7.066424 6.556461 8.293559 7.862301 8.651150 35 H 6.254621 4.670143 7.192383 5.859891 7.028215 36 H 7.706290 6.351243 8.763596 7.593662 8.719455 37 H 6.540807 5.517302 7.632632 6.772104 7.738325 38 H 6.935346 5.327424 7.797733 6.402685 7.570094 39 H 8.812972 7.053316 9.703389 8.130297 9.404400 40 H 11.149513 10.261399 12.389635 11.593484 12.598814 41 H 11.224031 9.516266 12.161631 10.597840 11.881631 42 H 9.152959 8.578548 10.278508 9.768745 10.564580 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584316 8.219577 10.304754 9.043025 10.060142 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381637 3.252017 0.000000 34 H 10.014246 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266032 4.749277 0.000000 36 H 9.998185 2.496876 4.716632 4.527125 1.776036 37 H 9.046020 2.473907 4.854754 4.877653 1.774137 38 H 8.739855 4.034339 2.600869 3.460905 3.492481 39 H 10.554824 4.319098 4.530184 4.581185 3.546101 40 H 13.957617 4.494127 6.149624 4.650798 6.438537 41 H 13.028016 5.806059 6.602122 6.116136 5.556533 42 H 11.839121 4.914937 3.580438 2.546762 6.846244 43 H 6.635086 5.143173 4.667334 5.397665 5.926732 44 H 11.043167 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869346 7.053064 6.735448 46 H 4.596605 5.573739 4.579894 6.083554 3.784452 47 H 2.676157 8.956405 7.686182 9.113839 8.220990 48 H 2.676175 8.048882 6.773232 8.408165 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990043 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701335 43 H 6.815379 5.592313 6.667696 8.347307 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154448 45 H 8.031096 6.780914 7.434427 9.307917 11.178505 46 H 5.501875 4.871600 4.463135 6.051676 9.516062 47 H 9.757547 8.561727 8.811079 10.753986 13.285799 48 H 7.827125 7.163634 6.518307 8.116596 11.943068 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807394 4.167790 9.291552 0.000000 45 H 11.655232 9.150305 2.249896 10.011719 0.000000 46 H 8.507526 8.072125 4.798737 7.528649 4.298429 47 H 13.207481 11.062059 4.700784 11.199812 2.451540 48 H 10.549783 10.209362 6.348170 9.061991 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362557548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1347 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003122 -0.000002106 2 9 0.000000318 -0.000002330 -0.000000742 3 9 -0.000000155 0.000001409 -0.000000200 4 8 -0.000000206 0.000001491 0.000000596 5 7 -0.000000023 -0.000000943 0.000002907 6 7 0.000000128 -0.000000192 -0.000001465 7 7 -0.000000228 0.000000333 0.000003806 8 7 -0.000000132 -0.000001090 0.000005327 9 7 -0.000000313 0.000002446 -0.000000025 10 6 -0.000000019 0.000000088 0.000000096 11 6 0.000000081 -0.000000380 -0.000001729 12 6 0.000000089 -0.000001328 0.000001332 13 6 -0.000000040 0.000000410 0.000000001 14 6 -0.000000026 0.000001088 -0.000002862 15 6 0.000000148 -0.000001101 -0.000001594 16 6 0.000000093 -0.000000788 -0.000000414 17 6 -0.000000256 0.000001982 0.000000340 18 6 0.000000184 -0.000001231 -0.000001328 19 6 0.000000069 -0.000000488 -0.000000503 20 6 -0.000000300 0.000002339 0.000000287 21 6 0.000000133 -0.000001988 0.000003894 22 6 0.000000385 -0.000002829 -0.000001869 23 6 -0.000000119 0.000001090 -0.000000124 24 6 0.000000097 -0.000000441 -0.000001168 25 6 -0.000000133 0.000000213 0.000005057 26 6 0.000000256 -0.000001345 -0.000001269 27 6 -0.000000110 0.000001247 -0.000000803 28 6 0.000000109 -0.000000603 -0.000001029 29 6 -0.000000192 0.000001987 -0.000000448 30 6 -0.000000111 0.000001064 -0.000000577 31 6 -0.000000199 0.000001828 -0.000000287 32 1 0.000000246 -0.000001360 -0.000002120 33 1 0.000000131 -0.000001506 0.000001435 34 1 0.000000277 -0.000002518 0.000000888 35 1 -0.000000152 0.000002078 -0.000002449 36 1 -0.000000079 0.000001577 -0.000002909 37 1 0.000000076 0.000000720 -0.000004102 38 1 -0.000000254 0.000001535 0.000001810 39 1 -0.000000386 0.000002939 0.000000651 40 1 0.000000213 -0.000001462 -0.000000813 41 1 -0.000000452 0.000003565 0.000000543 42 1 0.000000236 -0.000003030 0.000003444 43 1 0.000000510 -0.000003812 -0.000002059 44 1 -0.000000394 0.000001212 0.000006076 45 1 0.000000384 -0.000002639 -0.000001626 46 1 -0.000000225 0.000001932 -0.000000651 47 1 0.000000196 -0.000001324 -0.000001104 48 1 -0.000000400 0.000003275 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006076 RMS 0.000001648 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 0.000000016 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 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.12517634D-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= 5.36437104D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 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-0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-8.724966D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715054 2.562901 2 9 0 -3.569144 -1.141886 1.732317 3 9 0 -7.010472 -1.112021 -1.437616 4 8 0 -0.873478 0.289524 -1.258825 5 7 0 -2.130154 2.040754 0.730037 6 7 0 1.550131 -1.017928 0.230146 7 7 0 -1.822767 2.742862 -0.383039 8 7 0 -3.484059 3.761743 0.750030 9 7 0 8.660236 0.931265 -1.670420 10 6 0 -1.561191 -0.210097 -0.138946 11 6 0 -0.886812 -1.562556 0.256361 12 6 0 -1.437738 0.801623 1.025180 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805410 -2.514197 -0.940385 15 6 0 0.478306 -1.383662 0.866434 16 6 0 -3.968968 -0.907074 0.462169 17 6 0 -3.519362 -0.243084 -1.770073 18 6 0 2.652040 -0.968860 1.055480 19 6 0 -5.304214 -1.134350 0.171265 20 6 0 -4.851057 -0.457119 -2.113405 21 6 0 -3.121530 2.659968 1.389439 22 6 0 2.404127 -1.316510 2.361226 23 6 0 -5.722505 -0.899724 -1.130312 24 6 0 3.948664 -0.565586 0.491678 25 6 0 -2.664989 3.762546 -0.327558 26 6 0 5.114079 -0.524592 1.273154 27 6 0 4.033026 -0.209953 -0.863095 28 6 0 6.325897 -0.140904 0.723257 29 6 0 5.239901 0.175373 -1.424872 30 6 0 6.396332 0.212359 -0.632985 31 6 0 7.644077 0.608571 -1.204820 32 1 0 -1.527242 -2.012063 1.021188 33 1 0 -0.379683 1.026511 1.181824 34 1 0 -1.858863 0.401620 1.947330 35 1 0 -0.152155 -2.101176 -1.710373 36 1 0 -1.796917 -2.678401 -1.369975 37 1 0 -0.404158 -3.480210 -0.623027 38 1 0 -1.071870 1.244835 -1.315721 39 1 0 -2.815577 0.094674 -2.522318 40 1 0 -5.989142 -1.481708 0.935503 41 1 0 -5.210971 -0.286990 -3.121824 42 1 0 -3.534964 2.283550 2.314781 43 1 0 3.087242 -1.361449 3.197299 44 1 0 -2.679227 4.528689 -1.090736 45 1 0 5.081672 -0.795698 2.323107 46 1 0 3.134190 -0.240105 -1.468347 47 1 0 7.219912 -0.113439 1.336952 48 1 0 5.293147 0.448489 -2.473448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076307 3.633793 6.201307 2.932851 0.000000 6 N 2.562360 5.336558 8.722052 3.130550 4.811436 7 N 5.931102 4.755611 6.548629 2.772548 1.351436 8 N 7.156885 5.001771 6.401169 4.786119 2.189809 9 N 9.352730 12.862127 15.805073 9.564149 11.109711 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672958 2.969876 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916035 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959655 3.843438 6.110974 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140701 5.872964 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641252 11.141069 5.200820 6.618297 25 C 7.073234 5.395742 6.623961 4.017294 2.090244 26 C 4.702503 8.717238 12.437768 6.551682 7.704212 27 C 4.977127 8.086881 11.095164 4.947713 6.751929 28 C 6.077594 9.996599 13.545154 7.479634 8.732954 29 C 6.294650 9.449989 12.317841 6.116699 7.901962 30 C 6.767109 10.331474 13.496067 7.297107 8.826201 31 C 8.191692 11.722934 14.757047 8.523699 10.066301 32 H 2.767191 2.330724 6.076315 3.305023 4.107748 33 H 3.271532 3.895850 7.443262 2.596874 2.072908 34 H 3.416542 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944508 6.934647 2.537646 5.198429 36 H 4.784299 3.889200 5.444196 3.110253 5.176052 37 H 3.821158 4.586124 7.065073 3.851674 5.940613 38 H 5.208551 4.606880 6.390354 0.977352 2.436919 39 H 6.469773 4.494315 4.497759 2.325109 3.851603 40 H 6.938149 2.570367 2.609880 5.841435 5.228933 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867145 3.474773 6.139181 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186280 6.699522 44 H 8.006414 6.396640 7.120227 4.610803 3.131536 45 H 4.433271 8.677874 12.667401 7.033616 7.911623 46 H 4.909591 7.482790 10.182110 4.047939 6.143983 47 H 6.775666 10.845171 14.532695 8.509018 9.614189 48 H 7.118505 9.937703 12.445368 6.287117 8.240329 6 7 8 9 10 6 N 0.000000 7 N 5.088809 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613482 10.715997 12.702523 0.000000 10 C 3.235605 2.974554 4.501468 10.398350 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587506 2.428937 3.609079 10.452375 1.547258 13 C 4.676024 3.424877 4.416610 11.840963 1.535096 14 C 3.026143 5.383523 7.029942 10.099635 2.553896 15 C 1.299012 4.887159 6.495312 8.873472 2.558826 16 C 5.525086 4.317706 4.702749 12.939252 2.577695 17 C 5.504636 3.703806 4.731893 12.236489 2.548745 18 C 1.377602 5.989166 7.753941 6.865817 4.444512 19 C 6.855586 5.240277 5.255441 14.236027 3.867907 20 C 6.839732 4.733348 5.278895 13.589661 3.844831 21 C 6.057664 2.198939 1.324455 12.294762 3.606646 22 C 2.315159 6.471176 7.940739 7.774675 4.816508 23 C 7.399733 5.388396 5.502327 14.508876 4.333005 24 C 2.454786 6.709722 8.604527 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750751 4.127449 26 C 3.746061 7.844684 9.621554 4.833155 6.830238 27 C 2.830684 6.575704 8.653503 4.833759 5.640891 28 C 4.880602 8.714398 10.557775 3.511179 7.934377 29 C 4.216333 7.586745 9.679862 3.511461 6.932319 30 C 5.073882 8.603459 10.589286 2.591980 7.984029 31 C 6.468447 9.739182 11.730274 1.163398 9.302863 32 H 3.329306 4.966740 6.102417 10.940414 2.143396 33 H 2.968098 2.734438 4.159939 9.479690 2.160925 34 H 4.072477 3.303534 3.919849 11.136431 2.194391 35 H 2.799431 5.293152 7.178369 9.319632 2.833891 36 H 4.064515 5.510427 6.986868 11.066708 2.768307 37 H 3.257296 6.387227 7.988551 10.135156 3.502384 38 H 3.792715 1.917766 4.052259 9.743615 1.934182 39 H 5.279521 3.546137 4.960093 11.537760 2.710504 40 H 7.586386 6.078176 5.814088 15.073738 4.730559 41 H 7.581719 5.306682 5.862228 14.000039 4.714273 42 H 6.411212 3.228129 2.153159 12.900907 4.016819 43 H 3.359273 7.332966 8.684367 7.746580 5.836443 44 H 7.099096 2.103221 2.150437 11.910539 4.961049 45 H 4.111163 8.216807 9.829374 5.633541 7.108605 46 H 2.449313 5.886205 8.045943 5.652444 4.880042 47 H 5.847182 9.637783 11.398969 3.494314 8.904795 48 H 4.844582 7.763388 9.920071 3.495027 7.270872 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586004 6.197326 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582760 7.054377 5.333771 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689293 8.338092 6.625605 4.732210 27 C 5.223746 5.875213 7.086112 5.359663 4.123700 28 C 7.366292 7.826464 9.445888 7.697777 5.979906 29 C 6.586620 7.140435 8.356280 6.634328 5.509398 30 C 7.548871 8.029284 9.459574 7.706731 6.310196 31 C 8.923279 9.353583 10.760040 9.011961 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766644 3.870783 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943457 6.408194 5.626054 43 H 4.947996 5.465567 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036973 7.289448 6.982580 45 H 6.362572 6.836575 8.595464 6.947040 4.864009 46 H 4.570771 5.310875 6.255388 4.579377 3.716537 47 H 8.305816 8.711454 10.422775 8.680766 6.876344 48 H 7.048975 7.594070 8.615180 6.951273 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781767 4.309118 6.827446 4.543666 4.997740 22 C 6.662612 7.301205 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925048 7.809670 1.470285 9.275878 9.177870 25 C 4.912166 4.342336 7.250502 5.585152 5.076782 26 C 9.127197 9.158427 2.511253 10.494132 10.525078 27 C 8.140898 7.606726 2.482740 9.439729 8.975037 28 C 10.326637 10.156588 3.780623 11.685509 11.535638 29 C 9.462341 8.776045 3.762771 10.744366 10.134178 30 C 10.482936 9.991066 4.273865 11.805221 11.364137 31 C 11.829575 11.210138 5.702428 13.137337 12.573368 32 H 2.737797 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492567 3.631640 5.471888 5.749163 34 H 2.893255 4.122134 4.798109 4.169419 5.116661 35 H 4.551251 3.846317 4.098242 5.569473 4.994500 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528416 4.636722 4.297047 5.490401 5.579893 38 H 4.023031 2.900096 4.938678 5.077833 4.220805 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714917 4.803141 7.102325 4.405332 5.371424 43 H 7.581392 8.341028 2.220567 8.923284 9.593643 44 H 5.798488 4.892561 7.953093 6.368141 5.533622 45 H 9.240649 9.541347 2.745902 10.611868 10.883767 46 H 7.390981 6.660391 2.670816 8.642608 8.014198 47 H 11.251051 11.180448 4.655795 12.619621 12.559114 48 H 9.810310 8.867544 4.630082 11.036483 10.190909 21 22 23 24 25 21 C 0.000000 22 C 6.876745 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822903 2.538639 9.811932 0.000000 25 C 2.090977 7.663048 5.632902 7.946337 0.000000 26 C 8.830639 3.025702 11.106256 1.403773 9.025282 27 C 8.031067 3.778098 9.783536 1.403212 7.805828 28 C 9.876364 4.409680 12.213743 2.425948 9.857848 29 C 9.165538 4.960027 11.018936 2.426825 8.749811 30 C 10.033479 5.219238 12.179913 2.803774 9.736768 31 C 11.262180 6.624175 13.451618 4.232355 10.816376 32 H 4.950276 4.211313 4.844221 5.688429 6.038186 33 H 3.198282 3.824962 6.132056 4.663224 3.871272 34 H 2.646829 4.614798 5.108141 6.064798 4.137726 35 H 6.410500 4.871159 5.727893 4.901406 6.527614 36 H 6.153628 5.781468 4.316407 6.398550 6.582247 37 H 7.009701 4.633986 5.933048 5.355806 7.593166 38 H 3.677172 5.671241 5.124638 5.634721 3.139006 39 H 4.687876 7.285997 3.372942 7.434721 4.277024 40 H 5.057938 8.515101 2.162728 9.989807 6.336207 41 H 5.779431 9.439992 2.145514 9.850580 5.539737 42 H 1.081145 6.945170 5.175639 8.212549 3.150593 43 H 7.615051 1.080595 9.826141 2.948870 8.471606 44 H 3.136721 8.480736 6.223406 8.507915 1.081489 45 H 8.950189 2.727994 11.343155 2.165823 9.370932 46 H 7.464007 4.044412 8.887655 2.147325 7.138144 47 H 10.707005 5.068363 13.198931 3.408810 10.747330 48 H 9.519418 5.902180 11.178832 3.409979 8.883678 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709263 5.018221 6.821873 6.252922 7.061923 34 H 7.066420 6.556437 8.293551 7.862276 8.651133 35 H 6.254620 4.670155 7.192384 5.859903 7.028221 36 H 7.706289 6.351252 8.763597 7.593672 8.719460 37 H 6.540804 5.517320 7.632633 6.772123 7.738336 38 H 6.935352 5.327405 7.797735 6.402666 7.570085 39 H 8.812976 7.053310 9.703392 8.130291 9.404398 40 H 11.149511 10.261393 12.389633 11.593477 12.598810 41 H 11.224034 9.516264 12.161633 10.597837 11.881631 42 H 9.152955 8.578515 10.278497 9.768709 10.564554 43 H 2.917316 4.325189 4.254351 5.325433 5.300758 44 H 9.584323 8.219544 10.304753 9.042987 10.060120 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381615 3.252019 0.000000 34 H 10.014227 2.606449 1.778893 0.000000 35 H 8.269192 3.059450 4.266028 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527126 1.776036 37 H 9.046032 2.473907 4.854752 4.877653 1.774137 38 H 8.739844 4.034339 2.600869 3.460905 3.492480 39 H 10.554821 4.319095 4.530185 4.581187 3.546100 40 H 13.957611 4.494126 6.149624 4.650798 6.438542 41 H 13.028015 5.806056 6.602122 6.116137 5.556535 42 H 11.839092 4.914938 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667340 5.397665 5.926731 44 H 11.043141 6.969127 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869359 7.053071 6.735442 46 H 4.596605 5.573740 4.579851 6.083522 3.784472 47 H 2.676157 8.956405 7.686182 9.113835 8.220989 48 H 2.676175 8.048882 6.773192 8.408134 6.060890 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931739 6.133113 6.056534 4.951063 0.000000 41 H 4.521458 6.288568 4.768716 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357819 4.701337 43 H 6.815377 5.592308 6.667705 8.347311 9.354728 44 H 7.266265 8.338894 3.663047 4.661385 7.154443 45 H 8.031091 6.780903 7.434442 9.307924 11.178506 46 H 5.501889 4.871628 4.463103 6.051666 9.516053 47 H 9.757545 8.561723 8.811086 10.753991 13.285798 48 H 7.827139 7.163660 6.518278 8.116587 11.943059 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610418 0.000000 44 H 5.807393 4.167791 9.291563 0.000000 45 H 11.655237 9.150314 2.249898 10.011742 0.000000 46 H 8.507520 8.072082 4.798737 7.528600 4.298429 47 H 13.207484 11.062055 4.700785 11.199820 2.451540 48 H 10.549778 10.209315 6.348170 9.061936 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365913250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 827. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3393 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 827. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2952 302. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000522 -0.000003202 -0.000002143 2 9 0.000000319 -0.000002331 -0.000000751 3 9 -0.000000132 0.000001407 -0.000000195 4 8 -0.000000192 0.000001456 0.000000584 5 7 -0.000000058 -0.000001034 0.000002942 6 7 0.000000132 -0.000000246 -0.000001497 7 7 -0.000000084 0.000000385 0.000003790 8 7 -0.000000074 -0.000001081 0.000005389 9 7 -0.000000250 0.000002457 -0.000000063 10 6 0.000000006 0.000000138 0.000000074 11 6 0.000000090 -0.000000410 -0.000001670 12 6 0.000000111 -0.000001317 0.000001315 13 6 -0.000000066 0.000000400 0.000000005 14 6 -0.000000010 0.000001066 -0.000002886 15 6 0.000000138 -0.000001028 -0.000001547 16 6 0.000000048 -0.000000805 -0.000000410 17 6 -0.000000284 0.000001990 0.000000308 18 6 0.000000136 -0.000001277 -0.000001380 19 6 0.000000140 -0.000000490 -0.000000446 20 6 -0.000000293 0.000002339 0.000000297 21 6 0.000000066 -0.000001899 0.000003831 22 6 0.000000361 -0.000002759 -0.000001801 23 6 -0.000000165 0.000001094 -0.000000182 24 6 0.000000120 -0.000000429 -0.000001205 25 6 -0.000000269 0.000000165 0.000005082 26 6 0.000000362 -0.000001324 -0.000001224 27 6 -0.000000099 0.000001271 -0.000000876 28 6 0.000000137 -0.000000580 -0.000001103 29 6 -0.000000095 0.000001984 -0.000000381 30 6 -0.000000052 0.000001080 -0.000000644 31 6 -0.000000466 0.000001754 -0.000000147 32 1 0.000000253 -0.000001346 -0.000002134 33 1 0.000000131 -0.000001501 0.000001441 34 1 0.000000271 -0.000002515 0.000000882 35 1 -0.000000152 0.000002080 -0.000002448 36 1 -0.000000069 0.000001586 -0.000002899 37 1 0.000000065 0.000000733 -0.000004099 38 1 -0.000000257 0.000001550 0.000001819 39 1 -0.000000374 0.000002950 0.000000674 40 1 0.000000203 -0.000001470 -0.000000817 41 1 -0.000000463 0.000003568 0.000000540 42 1 0.000000236 -0.000003032 0.000003420 43 1 0.000000538 -0.000003791 -0.000002051 44 1 -0.000000378 0.000001191 0.000006093 45 1 0.000000360 -0.000002627 -0.000001631 46 1 -0.000000220 0.000001918 -0.000000644 47 1 0.000000175 -0.000001319 -0.000001101 48 1 -0.000000417 0.000003250 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006093 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000033 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 Trust test= 0.00D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.76192233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12324 0.87676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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0.00000 -3.13993 D97 3.14085 0.00000 0.00000 -0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D103 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 -0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 -0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13948 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.760468D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715047 2.562900 2 9 0 -3.569144 -1.141894 1.732313 3 9 0 -7.010470 -1.112023 -1.437622 4 8 0 -0.873478 0.289531 -1.258822 5 7 0 -2.130159 2.040753 0.730044 6 7 0 1.550132 -1.017927 0.230144 7 7 0 -1.822771 2.742865 -0.383029 8 7 0 -3.484066 3.761741 0.750041 9 7 0 8.660242 0.931249 -1.670425 10 6 0 -1.561192 -0.210095 -0.138945 11 6 0 -0.886811 -1.562554 0.256359 12 6 0 -1.437741 0.801622 1.025184 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805408 -2.514192 -0.940389 15 6 0 0.478307 -1.383659 0.866432 16 6 0 -3.968969 -0.907077 0.462166 17 6 0 -3.519362 -0.243079 -1.770074 18 6 0 2.652040 -0.968856 1.055479 19 6 0 -5.304214 -1.134355 0.171260 20 6 0 -4.851056 -0.457114 -2.113407 21 6 0 -3.121537 2.659964 1.389447 22 6 0 2.404126 -1.316503 2.361225 23 6 0 -5.722504 -0.899725 -1.130317 24 6 0 3.948665 -0.565586 0.491676 25 6 0 -2.664994 3.762548 -0.327545 26 6 0 5.114076 -0.524572 1.273158 27 6 0 4.033033 -0.209975 -0.863103 28 6 0 6.325896 -0.140888 0.723260 29 6 0 5.239909 0.175346 -1.424880 30 6 0 6.396336 0.212351 -0.632988 31 6 0 7.644082 0.608559 -1.204823 32 1 0 -1.527241 -2.012063 1.021185 33 1 0 -0.379687 1.026512 1.181831 34 1 0 -1.858867 0.401616 1.947332 35 1 0 -0.152153 -2.101168 -1.710376 36 1 0 -1.796915 -2.678396 -1.369979 37 1 0 -0.404155 -3.480205 -0.623033 38 1 0 -1.071872 1.244842 -1.315714 39 1 0 -2.815577 0.094683 -2.522317 40 1 0 -5.989142 -1.481717 0.935496 41 1 0 -5.210969 -0.286983 -3.121826 42 1 0 -3.534971 2.283542 2.314787 43 1 0 3.087242 -1.361441 3.197299 44 1 0 -2.679232 4.528694 -1.090721 45 1 0 5.081665 -0.795658 2.323115 46 1 0 3.134200 -0.240142 -1.468359 47 1 0 7.219907 -0.113408 1.336959 48 1 0 5.293159 0.448444 -2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611307 4.273463 6.297539 0.000000 5 N 5.076302 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722053 3.130551 4.811441 7 N 5.931095 4.755612 6.548630 2.772548 1.351436 8 N 7.156879 5.001772 6.401170 4.786120 2.189809 9 N 9.352730 12.862132 15.805075 9.564154 11.109726 10 C 3.861732 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672953 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916038 4.082252 6.380918 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260286 9.979988 4.401001 5.659778 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843440 6.110974 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140698 5.872961 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641255 11.141070 5.200821 6.618303 25 C 7.073227 5.395744 6.623962 4.017295 2.090244 26 C 4.702502 8.717237 12.437767 6.551678 7.704207 27 C 4.977127 8.086888 11.095167 4.947722 6.751950 28 C 6.077594 9.996600 13.545153 7.479632 8.732953 29 C 6.294650 9.449996 12.317844 6.116708 7.901984 30 C 6.767109 10.331478 13.496069 7.297111 8.826213 31 C 8.191692 11.722939 14.757049 8.523703 10.066314 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271526 3.895850 7.443262 2.596874 2.072908 34 H 3.416538 2.313807 6.347286 3.356036 2.059651 35 H 4.384793 4.944507 6.934646 2.537647 5.198429 36 H 4.784301 3.889197 5.444195 3.110254 5.176052 37 H 3.821163 4.586121 7.065072 3.851675 5.940613 38 H 5.208546 4.606881 6.390355 0.977352 2.436919 39 H 6.469772 4.494314 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755732 5.454049 42 H 5.867141 3.474774 6.139180 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186277 6.699518 44 H 8.006407 6.396642 7.120229 4.610804 3.131536 45 H 4.433271 8.677870 12.667398 7.033608 7.911606 46 H 4.909592 7.482799 10.182115 4.047956 6.144017 47 H 6.775665 10.845170 14.532693 8.509014 9.614182 48 H 7.118505 9.937712 12.445373 6.287131 8.240361 6 7 8 9 10 6 N 0.000000 7 N 5.088813 0.000000 8 N 6.961226 2.254297 0.000000 9 N 7.613483 10.716012 12.702541 0.000000 10 C 3.235607 2.974555 4.501468 10.398356 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587511 2.428937 3.609078 10.452386 1.547258 13 C 4.676025 3.424878 4.416611 11.840967 1.535096 14 C 3.026140 5.383524 7.029942 10.099631 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317708 4.702751 12.939256 2.577695 17 C 5.504637 3.703806 4.731893 12.236492 2.548745 18 C 1.377602 5.989167 7.753943 6.865817 4.444512 19 C 6.855587 5.240278 5.255443 14.236030 3.867907 20 C 6.839733 4.733348 5.278895 13.589664 3.844831 21 C 6.057669 2.198939 1.324455 12.294779 3.606646 22 C 2.315159 6.471172 7.940735 7.774675 4.816506 23 C 7.399733 5.388397 5.502328 14.508879 4.333005 24 C 2.454786 6.709727 8.604534 5.395753 5.557210 25 C 6.397753 1.323696 1.353540 11.750769 4.127450 26 C 3.746061 7.844677 9.621547 4.833155 6.830236 27 C 2.830684 6.575727 8.653527 4.833759 5.640900 28 C 4.880603 8.714395 10.557773 3.511179 7.934377 29 C 4.216333 7.586769 9.679889 3.511461 6.932328 30 C 5.073882 8.603471 10.589300 2.591980 7.984033 31 C 6.468447 9.739195 11.730291 1.163398 9.302868 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968104 2.734437 4.159938 9.479703 2.160925 34 H 4.072482 3.303534 3.919849 11.136442 2.194391 35 H 2.799429 5.293153 7.178370 9.319628 2.833892 36 H 4.064514 5.510428 6.986868 11.066704 2.768307 37 H 3.257293 6.387227 7.988551 10.135149 3.502384 38 H 3.792717 1.917766 4.052259 9.743623 1.934182 39 H 5.279522 3.546137 4.960092 11.537763 2.710504 40 H 7.586387 6.078178 5.814090 15.073741 4.730559 41 H 7.581719 5.306682 5.862228 14.000042 4.714273 42 H 6.411217 3.228129 2.153158 12.900924 4.016819 43 H 3.359273 7.332960 8.684362 7.746580 5.836442 44 H 7.099099 2.103221 2.150437 11.910556 4.961049 45 H 4.111163 8.216788 9.829354 5.633541 7.108598 46 H 2.449313 5.886242 8.045981 5.652444 4.880056 47 H 5.847183 9.637774 11.398959 3.494314 8.904792 48 H 4.844582 7.763423 9.920109 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835180 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586001 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532324 24 C 4.942788 5.582765 7.054378 5.333769 3.585119 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689289 8.338090 6.625608 4.732210 27 C 5.223747 5.875230 7.086119 5.359655 4.123700 28 C 7.366293 7.826464 9.445888 7.697779 5.979906 29 C 6.586620 7.140452 8.356287 6.634321 5.509398 30 C 7.548871 8.029293 9.459577 7.706728 6.310197 31 C 8.923279 9.353594 10.760044 9.011958 7.720580 32 H 1.094152 2.815112 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167457 4.190730 3.543055 1.090968 2.748134 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131077 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943456 6.408193 5.626055 43 H 4.947996 5.465565 7.199422 5.796725 3.498568 44 H 6.490817 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836563 8.595459 6.947047 4.864009 46 H 4.570772 5.310902 6.255399 4.579364 3.716537 47 H 8.305817 8.711450 10.422772 8.680770 6.876344 48 H 7.048975 7.594094 8.615190 6.951262 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309117 6.827449 4.543667 4.997739 22 C 6.662612 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925050 7.809671 1.470285 9.275880 9.177871 25 C 4.912168 4.342336 7.250503 5.585154 5.076782 26 C 9.127197 9.158425 2.511253 10.494131 10.525076 27 C 8.140904 7.606731 2.482740 9.439733 8.975042 28 C 10.326638 10.156587 3.780623 11.685509 11.535637 29 C 9.462347 8.776051 3.762771 10.744372 10.134182 30 C 10.482940 9.991068 4.273865 11.805224 11.364139 31 C 11.829579 11.210141 5.702428 13.137341 12.573370 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798112 4.169419 5.116660 35 H 4.551250 3.846317 4.098241 5.569472 4.994500 36 H 3.348454 3.009595 5.347763 4.130452 3.848968 37 H 4.528414 4.636722 4.297046 5.490400 5.579893 38 H 4.023032 2.900097 4.938678 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102328 4.405331 5.371422 43 H 7.581392 8.341027 2.220567 8.923284 9.593642 44 H 5.798490 4.892562 7.953094 6.368143 5.533624 45 H 9.240645 9.541342 2.745902 10.611865 10.883763 46 H 7.390990 6.660400 2.670816 8.642616 8.014205 47 H 11.251049 11.180445 4.655795 12.619619 12.559112 48 H 9.810319 8.867552 4.630082 11.036490 10.190916 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077954 8.854755 0.000000 24 C 7.822910 2.538639 9.811933 0.000000 25 C 2.090977 7.663043 5.632903 7.946343 0.000000 26 C 8.830635 3.025702 11.106255 1.403773 9.025275 27 C 8.031089 3.778099 9.783540 1.403212 7.805853 28 C 9.876364 4.409679 12.213743 2.425948 9.857845 29 C 9.165563 4.960028 11.018941 2.426825 8.749838 30 C 10.033492 5.219238 12.179915 2.803774 9.736781 31 C 11.262195 6.624175 13.451620 4.232355 10.816391 32 H 4.950276 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824958 6.132055 4.663231 3.871271 34 H 2.646829 4.614797 5.108141 6.064804 4.137726 35 H 6.410500 4.871160 5.727892 4.901404 6.527615 36 H 6.153628 5.781469 4.316406 6.398548 6.582248 37 H 7.009701 4.633988 5.933047 5.355803 7.593166 38 H 3.677172 5.671237 5.124639 5.634723 3.139006 39 H 4.687875 7.285995 3.372942 7.434721 4.277024 40 H 5.057939 8.515101 2.162728 9.989809 6.336209 41 H 5.779429 9.439992 2.145514 9.850580 5.539738 42 H 1.081145 6.945168 5.175638 8.212556 3.150593 43 H 7.615048 1.080595 9.826141 2.948869 8.471600 44 H 3.136721 8.480731 6.223408 8.507920 1.081489 45 H 8.950172 2.727993 11.343152 2.165823 9.370911 46 H 7.464041 4.044413 8.887662 2.147325 7.138182 47 H 10.706998 5.068363 13.198930 3.408810 10.747320 48 H 9.519453 5.902180 11.178838 3.409979 8.883718 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709259 5.018242 6.821873 6.252943 7.061935 34 H 7.066419 6.556453 8.293552 7.862293 8.651142 35 H 6.254622 4.670146 7.192385 5.859894 7.028218 36 H 7.706291 6.351245 8.763598 7.593665 8.719457 37 H 6.540809 5.517307 7.632636 6.772110 7.738330 38 H 6.935347 5.327420 7.797732 6.402680 7.570091 39 H 8.812973 7.053316 9.703390 8.130297 9.404400 40 H 11.149511 10.261397 12.389633 11.593482 12.598813 41 H 11.224032 9.516267 12.161632 10.597841 11.881632 42 H 9.152951 8.578537 10.278498 9.768732 10.564567 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584314 8.219568 10.304749 9.043014 10.060133 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381627 3.252019 0.000000 34 H 10.014237 2.606448 1.778893 0.000000 35 H 8.269189 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046026 2.473907 4.854753 4.877653 1.774137 38 H 8.739851 4.034339 2.600869 3.460905 3.492481 39 H 10.554824 4.319097 4.530185 4.581186 3.546101 40 H 13.957615 4.494126 6.149624 4.650798 6.438540 41 H 13.028017 5.806057 6.602122 6.116136 5.556535 42 H 11.839107 4.914938 3.580438 2.546762 6.846246 43 H 6.635086 5.143173 4.667336 5.397664 5.926732 44 H 11.043156 6.969127 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869344 7.053061 6.735448 46 H 4.596605 5.573739 4.579882 6.083545 3.784456 47 H 2.676157 8.956405 7.686177 9.113832 8.220992 48 H 2.676175 8.048882 6.773219 8.408156 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822004 0.000000 39 H 3.171044 4.711905 2.412315 0.000000 40 H 4.931737 6.133110 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420216 7.187042 4.508469 5.357817 4.701337 43 H 6.815379 5.592312 6.667700 8.347309 9.354729 44 H 7.266265 8.338895 3.663047 4.661385 7.154446 45 H 8.031097 6.780915 7.434429 9.307919 11.178503 46 H 5.501878 4.871606 4.463129 6.051676 9.516060 47 H 9.757548 8.561730 8.811079 10.753987 13.285797 48 H 7.827129 7.163641 6.518300 8.116596 11.943066 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485519 7.610416 0.000000 44 H 5.807394 4.167790 9.291557 0.000000 45 H 11.655233 9.150299 2.249896 10.011720 0.000000 46 H 8.507526 8.072114 4.798737 7.528639 4.298429 47 H 13.207482 11.062049 4.700784 11.199808 2.451540 48 H 10.549784 10.209348 6.348171 9.061977 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3363666534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 98. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000003145 -0.000002112 2 9 0.000000315 -0.000002330 -0.000000750 3 9 -0.000000159 0.000001407 -0.000000203 4 8 -0.000000206 0.000001487 0.000000609 5 7 0.000000028 -0.000001013 0.000002904 6 7 0.000000097 -0.000000230 -0.000001390 7 7 -0.000000212 0.000000356 0.000003805 8 7 -0.000000106 -0.000001086 0.000005284 9 7 -0.000000288 0.000002453 -0.000000039 10 6 -0.000000010 0.000000083 0.000000088 11 6 0.000000112 -0.000000391 -0.000001679 12 6 0.000000107 -0.000001341 0.000001315 13 6 -0.000000049 0.000000410 0.000000008 14 6 -0.000000018 0.000001088 -0.000002860 15 6 0.000000175 -0.000001071 -0.000001635 16 6 0.000000110 -0.000000785 -0.000000415 17 6 -0.000000261 0.000001987 0.000000337 18 6 0.000000212 -0.000001198 -0.000001452 19 6 0.000000080 -0.000000491 -0.000000483 20 6 -0.000000292 0.000002341 0.000000282 21 6 0.000000095 -0.000001912 0.000003857 22 6 0.000000401 -0.000002813 -0.000001874 23 6 -0.000000135 0.000001088 -0.000000143 24 6 0.000000105 -0.000000439 -0.000001179 25 6 -0.000000191 0.000000221 0.000005115 26 6 0.000000229 -0.000001345 -0.000001293 27 6 -0.000000128 0.000001235 -0.000000745 28 6 0.000000111 -0.000000613 -0.000001017 29 6 -0.000000213 0.000001988 -0.000000442 30 6 -0.000000092 0.000001065 -0.000000582 31 6 -0.000000242 0.000001817 -0.000000266 32 1 0.000000249 -0.000001354 -0.000002129 33 1 0.000000126 -0.000001501 0.000001436 34 1 0.000000270 -0.000002513 0.000000888 35 1 -0.000000156 0.000002074 -0.000002447 36 1 -0.000000075 0.000001576 -0.000002910 37 1 0.000000072 0.000000724 -0.000004107 38 1 -0.000000258 0.000001538 0.000001809 39 1 -0.000000382 0.000002945 0.000000659 40 1 0.000000209 -0.000001465 -0.000000810 41 1 -0.000000456 0.000003565 0.000000543 42 1 0.000000227 -0.000003041 0.000003460 43 1 0.000000549 -0.000003807 -0.000002027 44 1 -0.000000390 0.000001193 0.000006095 45 1 0.000000376 -0.000002646 -0.000001631 46 1 -0.000000211 0.000001938 -0.000000648 47 1 0.000000204 -0.000001327 -0.000001105 48 1 -0.000000398 0.000003278 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000009 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= 1.96D-11 DEPred=-5.76D-12 R=-3.39D+00 Trust test=-3.39D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.60403832D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69812 0.30188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 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R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 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A36 1.98166 -0.00000 -0.00000 0.00000 -0.00000 1.98166 A37 2.10797 0.00000 -0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 -0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 -0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 -0.00000 0.00000 0.00000 1.99992 A46 2.07765 -0.00000 -0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 -0.00000 0.00000 2.20561 A48 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 -0.00000 0.00000 0.00000 2.11040 A50 2.12407 0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 -0.00000 0.00000 0.00000 2.12111 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 -0.00000 0.00000 0.00000 1.92710 A55 2.14406 0.00000 0.00000 -0.00000 0.00000 2.14406 A56 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 -0.00000 0.00000 0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 -0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 0.00000 2.06902 A61 2.08493 0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 -0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 0.00000 2.12549 A64 2.08606 -0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 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0.00000 -0.72515 D7 1.39733 0.00000 -0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 -0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 -0.98144 D11 1.10566 -0.00000 0.00000 -0.00000 -0.00000 1.10566 D12 -3.11965 0.00000 0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 -0.00000 -0.00000 -0.00000 2.12738 D14 -2.06870 -0.00000 -0.00000 -0.00000 -0.00000 -2.06870 D15 -0.01084 0.00000 -0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 -0.00000 0.00000 -0.00000 -0.00376 D17 -3.13851 -0.00000 -0.00000 0.00000 -0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 -0.00000 0.00000 -3.11532 D19 0.03312 0.00000 0.00000 -0.00000 0.00000 0.03312 D20 -0.00827 0.00000 0.00000 -0.00000 -0.00000 -0.00827 D21 -3.12050 0.00000 0.00000 0.00000 0.00000 -3.12050 D22 0.00539 -0.00000 -0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 0.00000 -0.00000 0.00000 0.00000 0.00592 D25 -3.14031 0.00000 -0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92395 0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 0.00000 0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22470 0.00000 0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 0.00000 0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 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0.00313 D79 0.00211 0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D86 3.13915 0.00000 0.00000 0.00000 0.00000 3.13915 D87 -3.14084 -0.00000 -0.00000 0.00000 0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11641 0.00000 0.00000 0.00000 0.00001 -3.11640 D90 0.02555 0.00000 0.00000 0.00000 0.00001 0.02556 D91 0.02443 0.00000 0.00000 0.00000 0.00001 0.02443 D92 -3.11680 0.00000 0.00000 0.00000 0.00001 -3.11679 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 0.00000 0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 0.00000 3.13791 D101 -3.14075 -0.00000 0.00000 -0.00000 0.00000 -3.14075 D102 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D103 0.00048 -0.00000 0.00000 -0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D106 0.00048 0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13948 -0.00000 -0.00000 -0.00000 -0.00000 3.13948 D112 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.123362D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715041 2.562903 2 9 0 -3.569145 -1.141896 1.732312 3 9 0 -7.010468 -1.112027 -1.437627 4 8 0 -0.873477 0.289533 -1.258820 5 7 0 -2.130162 2.040754 0.730045 6 7 0 1.550132 -1.017926 0.230145 7 7 0 -1.822772 2.742867 -0.383026 8 7 0 -3.484071 3.761740 0.750040 9 7 0 8.660243 0.931242 -1.670429 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562552 0.256361 12 6 0 -1.437744 0.801624 1.025186 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805407 -2.514190 -0.940387 15 6 0 0.478307 -1.383656 0.866434 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519360 -0.243079 -1.770074 18 6 0 2.652041 -0.968854 1.055480 19 6 0 -5.304213 -1.134358 0.171257 20 6 0 -4.851054 -0.457115 -2.113409 21 6 0 -3.121542 2.659963 1.389446 22 6 0 2.404127 -1.316497 2.361227 23 6 0 -5.722502 -0.899728 -1.130320 24 6 0 3.948666 -0.565585 0.491676 25 6 0 -2.664997 3.762549 -0.327545 26 6 0 5.114079 -0.524578 1.273155 27 6 0 4.033032 -0.209970 -0.863102 28 6 0 6.325898 -0.140896 0.723257 29 6 0 5.239909 0.175349 -1.424881 30 6 0 6.396337 0.212348 -0.632991 31 6 0 7.644083 0.608553 -1.204827 32 1 0 -1.527240 -2.012061 1.021188 33 1 0 -0.379690 1.026514 1.181834 34 1 0 -1.858871 0.401617 1.947334 35 1 0 -0.152152 -2.101166 -1.710373 36 1 0 -1.796913 -2.678395 -1.369977 37 1 0 -0.404153 -3.480203 -0.623030 38 1 0 -1.071871 1.244844 -1.315712 39 1 0 -2.815575 0.094685 -2.522316 40 1 0 -5.989142 -1.481721 0.935492 41 1 0 -5.210966 -0.286983 -3.121828 42 1 0 -3.534979 2.283540 2.314784 43 1 0 3.087242 -1.361432 3.197301 44 1 0 -2.679234 4.528695 -1.090720 45 1 0 5.081669 -0.795668 2.323112 46 1 0 3.134198 -0.240133 -1.468356 47 1 0 7.219911 -0.113421 1.336954 48 1 0 5.293157 0.448450 -2.473460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076300 3.633796 6.201308 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811444 7 N 5.931092 4.755614 6.548632 2.772548 1.351436 8 N 7.156878 5.001774 6.401170 4.786119 2.189809 9 N 9.352730 12.862134 15.805074 9.564154 11.109732 10 C 3.861731 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672951 2.969877 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023836 4.306890 16 C 5.229520 1.352136 3.591926 3.738413 3.484636 17 C 6.259460 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659780 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405260 4.111178 2.355560 4.136293 4.661312 21 C 5.959649 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872961 23 C 7.497745 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200820 6.618307 25 C 7.073225 5.395746 6.623964 4.017294 2.090244 26 C 4.702502 8.717241 12.437768 6.551679 7.704215 27 C 4.977127 8.086889 11.095165 4.947720 6.751951 28 C 6.077594 9.996604 13.545154 7.479633 8.732961 29 C 6.294650 9.449997 12.317842 6.116707 7.901986 30 C 6.767109 10.331480 13.496068 7.297111 8.826218 31 C 8.191692 11.722941 14.757048 8.523704 10.066320 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271522 3.895850 7.443262 2.596875 2.072908 34 H 3.416538 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944505 6.934644 2.537647 5.198429 36 H 4.784302 3.889194 5.444193 3.110255 5.176052 37 H 3.821164 4.586119 7.065070 3.851675 5.940613 38 H 5.208543 4.606881 6.390356 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867141 3.474774 6.139177 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186275 6.699517 44 H 8.006404 6.396644 7.120231 4.610804 3.131536 45 H 4.433271 8.677875 12.667400 7.033610 7.911616 46 H 4.909592 7.482799 10.182112 4.047952 6.144014 47 H 6.775666 10.845174 14.532694 8.509016 9.614191 48 H 7.118505 9.937712 12.445370 6.287129 8.240361 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961228 2.254297 0.000000 9 N 7.613482 10.716016 12.702549 0.000000 10 C 3.235608 2.974555 4.501468 10.398357 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587514 2.428937 3.609078 10.452392 1.547258 13 C 4.676026 3.424879 4.416611 11.840968 1.535096 14 C 3.026139 5.383525 7.029942 10.099629 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317710 4.702751 12.939257 2.577695 17 C 5.504636 3.703807 4.731891 12.236491 2.548745 18 C 1.377602 5.989167 7.753946 6.865817 4.444513 19 C 6.855588 5.240280 5.255443 14.236031 3.867907 20 C 6.839732 4.733350 5.278894 13.589662 3.844831 21 C 6.057672 2.198939 1.324455 12.294787 3.606645 22 C 2.315159 6.471170 7.940736 7.774675 4.816506 23 C 7.399733 5.388399 5.502328 14.508878 4.333005 24 C 2.454786 6.709729 8.604538 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750775 4.127450 26 C 3.746061 7.844682 9.621556 4.833155 6.830239 27 C 2.830684 6.575726 8.653528 4.833759 5.640900 28 C 4.880603 8.714401 10.557783 3.511179 7.934379 29 C 4.216333 7.586770 9.679891 3.511461 6.932328 30 C 5.073882 8.603474 10.589307 2.591980 7.984034 31 C 6.468447 9.739199 11.730298 1.163398 9.302869 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968108 2.734437 4.159938 9.479709 2.160925 34 H 4.072486 3.303534 3.919849 11.136448 2.194391 35 H 2.799427 5.293154 7.178369 9.319625 2.833892 36 H 4.064513 5.510429 6.986867 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135145 3.502384 38 H 3.792717 1.917766 4.052259 9.743625 1.934183 39 H 5.279521 3.546137 4.960090 11.537762 2.710504 40 H 7.586388 6.078180 5.814091 15.073742 4.730559 41 H 7.581719 5.306684 5.862226 14.000039 4.714273 42 H 6.411221 3.228129 2.153158 12.900933 4.016818 43 H 3.359273 7.332957 8.684362 7.746579 5.836441 44 H 7.099100 2.103221 2.150437 11.910561 4.961050 45 H 4.111163 8.216795 9.829365 5.633541 7.108601 46 H 2.449313 5.886237 8.045977 5.652444 4.880054 47 H 5.847182 9.637781 11.398972 3.494314 8.904795 48 H 4.844582 7.763421 9.920109 3.495027 7.270884 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749003 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582769 7.054379 5.333768 3.585119 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174296 6.689296 8.338092 6.625605 4.732210 27 C 5.223746 5.875232 7.086118 5.359655 4.123700 28 C 7.366292 7.826471 9.445890 7.697776 5.979906 29 C 6.586620 7.140455 8.356287 6.634320 5.509398 30 C 7.548871 8.029298 9.459578 7.706726 6.310197 31 C 8.923279 9.353599 10.760044 9.011955 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131076 3.653698 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626057 43 H 4.947997 5.465565 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836571 8.595461 6.947043 4.864009 46 H 4.570772 5.310901 6.255396 4.579365 3.716537 47 H 8.305817 8.711458 10.422775 8.680766 6.876344 48 H 7.048975 7.594095 8.615188 6.951262 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827453 4.543666 4.997737 22 C 6.662613 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925051 7.809670 1.470285 9.275880 9.177870 25 C 4.912169 4.342336 7.250505 5.585155 5.076782 26 C 9.127199 9.158426 2.511253 10.494133 10.525076 27 C 8.140904 7.606729 2.482740 9.439733 8.975039 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462347 8.776049 3.762771 10.744371 10.134180 30 C 10.482941 9.991068 4.273865 11.805224 11.364137 31 C 11.829580 11.210140 5.702428 13.137341 12.573369 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169418 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009596 5.347763 4.130449 3.848967 37 H 4.528413 4.636723 4.297045 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803136 7.102333 4.405330 5.371419 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798492 4.892562 7.953094 6.368145 5.533625 45 H 9.240648 9.541344 2.745902 10.611868 10.883764 46 H 7.390989 6.660397 2.670816 8.642613 8.014201 47 H 11.251052 11.180446 4.655795 12.619622 12.559113 48 H 9.810318 8.867549 4.630082 11.036488 10.190913 21 22 23 24 25 21 C 0.000000 22 C 6.876744 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822915 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632904 7.946345 0.000000 26 C 8.830644 3.025702 11.106256 1.403773 9.025282 27 C 8.031091 3.778099 9.783539 1.403212 7.805852 28 C 9.876374 4.409679 12.213744 2.425948 9.857853 29 C 9.165566 4.960027 11.018939 2.426825 8.749839 30 C 10.033499 5.219238 12.179915 2.803774 9.736786 31 C 11.262203 6.624175 13.451619 4.232355 10.816397 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824958 6.132056 4.663236 3.871271 34 H 2.646829 4.614799 5.108140 6.064809 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153627 5.781469 4.316404 6.398547 6.582248 37 H 7.009700 4.633989 5.933046 5.355801 7.593166 38 H 3.677171 5.671235 5.124640 5.634723 3.139006 39 H 4.687872 7.285994 3.372942 7.434720 4.277022 40 H 5.057939 8.515103 2.162728 9.989810 6.336211 41 H 5.779427 9.439992 2.145514 9.850579 5.539738 42 H 1.081145 6.945171 5.175635 8.212563 3.150593 43 H 7.615049 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480729 6.223410 8.507921 1.081489 45 H 8.950184 2.727993 11.343154 2.165823 9.370921 46 H 7.464039 4.044412 8.887659 2.147325 7.138177 47 H 10.707010 5.068363 13.198931 3.408810 10.747330 48 H 9.519453 5.902180 11.178836 3.409979 8.883716 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709266 5.018245 6.821881 6.252946 7.061941 34 H 7.066426 6.556456 8.293560 7.862296 8.651148 35 H 6.254619 4.670146 7.192382 5.859893 7.028215 36 H 7.706289 6.351245 8.763595 7.593664 8.719455 37 H 6.540804 5.517307 7.632631 6.772109 7.738327 38 H 6.935349 5.327418 7.797734 6.402679 7.570092 39 H 8.812973 7.053313 9.703390 8.130294 9.404399 40 H 11.149513 10.261397 12.389636 11.593482 12.598813 41 H 11.224032 9.516265 12.161631 10.597838 11.881630 42 H 9.152962 8.578540 10.278509 9.768737 10.564575 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584320 8.219567 10.304756 9.043014 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381633 3.252017 0.000000 34 H 10.014243 2.606447 1.778893 0.000000 35 H 8.269186 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046022 2.473907 4.854753 4.877652 1.774137 38 H 8.739852 4.034339 2.600869 3.460905 3.492481 39 H 10.554822 4.319098 4.530184 4.581185 3.546101 40 H 13.957615 4.494127 6.149624 4.650798 6.438538 41 H 13.028015 5.806059 6.602122 6.116136 5.556534 42 H 11.839116 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667335 5.397666 5.926732 44 H 11.043161 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844874 5.869353 7.053070 6.735444 46 H 4.596604 5.573739 4.579882 6.083545 3.784457 47 H 2.676157 8.956405 7.686186 9.113841 8.220988 48 H 2.676175 8.048882 6.773222 8.408157 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171046 4.711907 2.412315 0.000000 40 H 4.931734 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357814 4.701336 43 H 6.815379 5.592312 6.667697 8.347308 9.354731 44 H 7.266266 8.338895 3.663047 4.661384 7.154448 45 H 8.031093 6.780909 7.434432 9.307919 11.178507 46 H 5.501878 4.871608 4.463124 6.051672 9.516058 47 H 9.757545 8.561724 8.811082 10.753987 13.285800 48 H 7.827128 7.163641 6.518298 8.116592 11.943065 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485519 7.610419 0.000000 44 H 5.807395 4.167790 9.291554 0.000000 45 H 11.655234 9.150312 2.249897 10.011728 0.000000 46 H 8.507523 8.072113 4.798737 7.528633 4.298429 47 H 13.207482 11.062063 4.700785 11.199817 2.451540 48 H 10.549780 10.209350 6.348170 9.061975 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362904341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2885 1266. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000407 -0.000003136 -0.000002113 2 9 0.000000307 -0.000002327 -0.000000758 3 9 -0.000000193 0.000001403 -0.000000211 4 8 -0.000000218 0.000001499 0.000000609 5 7 0.000000087 -0.000001003 0.000002855 6 7 0.000000043 -0.000000243 -0.000001280 7 7 -0.000000278 0.000000325 0.000003847 8 7 -0.000000116 -0.000001041 0.000005223 9 7 -0.000000274 0.000002457 -0.000000043 10 6 -0.000000032 0.000000041 0.000000129 11 6 0.000000127 -0.000000360 -0.000001650 12 6 0.000000104 -0.000001353 0.000001327 13 6 -0.000000067 0.000000415 -0.000000026 14 6 -0.000000021 0.000001103 -0.000002852 15 6 0.000000220 -0.000001081 -0.000001714 16 6 0.000000166 -0.000000766 -0.000000428 17 6 -0.000000219 0.000001977 0.000000398 18 6 0.000000263 -0.000001154 -0.000001554 19 6 0.000000060 -0.000000498 -0.000000477 20 6 -0.000000287 0.000002349 0.000000261 21 6 0.000000125 -0.000001949 0.000003875 22 6 0.000000448 -0.000002823 -0.000001904 23 6 -0.000000117 0.000001093 -0.000000127 24 6 0.000000093 -0.000000447 -0.000001148 25 6 -0.000000171 0.000000230 0.000005132 26 6 0.000000150 -0.000001346 -0.000001341 27 6 -0.000000142 0.000001210 -0.000000689 28 6 0.000000094 -0.000000613 -0.000000985 29 6 -0.000000248 0.000001975 -0.000000462 30 6 -0.000000060 0.000001075 -0.000000575 31 6 -0.000000235 0.000001820 -0.000000276 32 1 0.000000259 -0.000001357 -0.000002143 33 1 0.000000106 -0.000001496 0.000001436 34 1 0.000000278 -0.000002503 0.000000879 35 1 -0.000000161 0.000002066 -0.000002446 36 1 -0.000000077 0.000001570 -0.000002916 37 1 0.000000074 0.000000720 -0.000004113 38 1 -0.000000248 0.000001536 0.000001796 39 1 -0.000000393 0.000002938 0.000000648 40 1 0.000000208 -0.000001465 -0.000000806 41 1 -0.000000458 0.000003566 0.000000538 42 1 0.000000218 -0.000003046 0.000003491 43 1 0.000000560 -0.000003818 -0.000001992 44 1 -0.000000395 0.000001197 0.000006091 45 1 0.000000395 -0.000002633 -0.000001618 46 1 -0.000000197 0.000001932 -0.000000650 47 1 0.000000207 -0.000001317 -0.000001100 48 1 -0.000000392 0.000003277 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000016 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 Trust test= 0.00D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.92338230D-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= 5.36437102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 -0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 -0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 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2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 0.00000 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0.00000 0.00000 -0.00065 D121 0.00017 0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.460629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715049 2.562897 2 9 0 -3.569144 -1.141899 1.732311 3 9 0 -7.010471 -1.112020 -1.437623 4 8 0 -0.873479 0.289534 -1.258821 5 7 0 -2.130160 2.040751 0.730050 6 7 0 1.550132 -1.017928 0.230140 7 7 0 -1.822772 2.742867 -0.383021 8 7 0 -3.484065 3.761740 0.750053 9 7 0 8.660245 0.931243 -1.670424 10 6 0 -1.561192 -0.210094 -0.138945 11 6 0 -0.886811 -1.562554 0.256355 12 6 0 -1.437742 0.801620 1.025186 13 6 0 -3.038174 -0.457745 -0.476160 14 6 0 -0.805408 -2.514189 -0.940396 15 6 0 0.478307 -1.383660 0.866428 16 6 0 -3.968969 -0.907079 0.462165 17 6 0 -3.519363 -0.243075 -1.770074 18 6 0 2.652040 -0.968856 1.055476 19 6 0 -5.304214 -1.134356 0.171258 20 6 0 -4.851057 -0.457109 -2.113407 21 6 0 -3.121537 2.659961 1.389455 22 6 0 2.404126 -1.316503 2.361222 23 6 0 -5.722505 -0.899723 -1.130318 24 6 0 3.948666 -0.565586 0.491674 25 6 0 -2.664995 3.762549 -0.327534 26 6 0 5.114070 -0.524545 1.273164 27 6 0 4.033040 -0.210002 -0.863111 28 6 0 6.325891 -0.140864 0.723267 29 6 0 5.239917 0.175318 -1.424888 30 6 0 6.396338 0.212348 -0.632989 31 6 0 7.644084 0.608554 -1.204823 32 1 0 -1.527240 -2.012066 1.021180 33 1 0 -0.379688 1.026509 1.181834 34 1 0 -1.858868 0.401611 1.947334 35 1 0 -0.152152 -2.101163 -1.710381 36 1 0 -1.796914 -2.678391 -1.369987 37 1 0 -0.404155 -3.480202 -0.623042 38 1 0 -1.071872 1.244846 -1.315711 39 1 0 -2.815578 0.094690 -2.522316 40 1 0 -5.989142 -1.481720 0.935494 41 1 0 -5.210971 -0.286975 -3.121826 42 1 0 -3.534971 2.283537 2.314794 43 1 0 3.087241 -1.361442 3.197296 44 1 0 -2.679233 4.528698 -1.090708 45 1 0 5.081654 -0.795608 2.323127 46 1 0 3.134212 -0.240189 -1.468373 47 1 0 7.219897 -0.113362 1.336971 48 1 0 5.293172 0.448394 -2.473474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436840 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076298 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336560 8.722054 3.130552 4.811442 7 N 5.931092 4.755612 6.548630 2.772548 1.351436 8 N 7.156875 5.001775 6.401173 4.786120 2.189809 9 N 9.352730 12.862134 15.805078 9.564157 11.109732 10 C 3.861730 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090357 6.369597 2.392941 3.841109 12 C 3.672950 2.969876 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082251 6.380919 2.822568 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229518 1.352136 3.591926 3.738413 3.484635 17 C 6.259459 3.616222 3.612953 2.746954 3.660104 18 C 2.538015 6.260286 9.979988 4.401000 5.659777 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405258 4.111178 2.355560 4.136293 4.661312 21 C 5.959646 3.843442 6.110976 4.205479 1.342037 22 C 1.712012 6.008824 10.154195 5.140697 5.872957 23 C 7.497743 3.590300 1.341031 4.994387 5.001229 24 C 3.979155 7.641255 11.141071 5.200821 6.618303 25 C 7.073224 5.395745 6.623963 4.017295 2.090244 26 C 4.702502 8.717233 12.437765 6.551673 7.704193 27 C 4.977128 8.086894 11.095172 4.947732 6.751969 28 C 6.077594 9.996597 13.545152 7.479628 8.732943 29 C 6.294650 9.450001 12.317850 6.116718 7.902002 30 C 6.767109 10.331479 13.496071 7.297113 8.826217 31 C 8.191692 11.722940 14.757052 8.523707 10.066319 32 H 2.767192 2.330723 6.076316 3.305022 4.107748 33 H 3.271522 3.895850 7.443262 2.596875 2.072908 34 H 3.416535 2.313807 6.347285 3.356036 2.059651 35 H 4.384793 4.944507 6.934648 2.537647 5.198430 36 H 4.784302 3.889197 5.444196 3.110253 5.176052 37 H 3.821165 4.586121 7.065072 3.851674 5.940613 38 H 5.208544 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360947 5.195106 2.599123 4.755732 5.454049 42 H 5.867137 3.474777 6.139182 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186276 6.699515 44 H 8.006404 6.396643 7.120230 4.610804 3.131536 45 H 4.433270 8.677862 12.667393 7.033597 7.911580 46 H 4.909593 7.482810 10.182123 4.047975 6.144051 47 H 6.775665 10.845164 14.532690 8.509007 9.614163 48 H 7.118506 9.937721 12.445381 6.287146 8.240390 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613483 10.716018 12.702547 0.000000 10 C 3.235608 2.974554 4.501469 10.398359 0.000000 11 C 2.497198 4.452131 5.944542 10.053745 1.562114 12 C 3.587512 2.428937 3.609079 10.452391 1.547258 13 C 4.676026 3.424878 4.416613 11.840970 1.535096 14 C 3.026140 5.383524 7.029944 10.099630 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525088 4.317708 4.702753 12.939259 2.577695 17 C 5.504637 3.703806 4.731895 12.236495 2.548745 18 C 1.377602 5.989166 7.753942 6.865817 4.444512 19 C 6.855588 5.240279 5.255445 14.236033 3.867906 20 C 6.839733 4.733348 5.278898 13.589667 3.844831 21 C 6.057670 2.198939 1.324455 12.294784 3.606646 22 C 2.315159 6.471168 7.940731 7.774674 4.816505 23 C 7.399734 5.388397 5.502331 14.508882 4.333005 24 C 2.454786 6.709728 8.604533 5.395753 5.557210 25 C 6.397754 1.323696 1.353540 11.750775 4.127450 26 C 3.746062 7.844662 9.621529 4.833155 6.830231 27 C 2.830685 6.575748 8.653549 4.833759 5.640909 28 C 4.880603 8.714384 10.557759 3.511179 7.934373 29 C 4.216334 7.586790 9.679910 3.511461 6.932336 30 C 5.073882 8.603475 10.589304 2.591979 7.984036 31 C 6.468448 9.739201 11.730296 1.163398 9.302870 32 H 3.329305 4.966740 6.102419 10.940414 2.143396 33 H 2.968105 2.734437 4.159937 9.479708 2.160925 34 H 4.072484 3.303534 3.919849 11.136446 2.194391 35 H 2.799428 5.293154 7.178371 9.319626 2.833892 36 H 4.064513 5.510427 6.986869 11.066703 2.768306 37 H 3.257293 6.387227 7.988553 10.135147 3.502384 38 H 3.792718 1.917766 4.052260 9.743628 1.934183 39 H 5.279523 3.546137 4.960094 11.537767 2.710504 40 H 7.586388 6.078178 5.814093 15.073744 4.730559 41 H 7.581720 5.306682 5.862230 14.000045 4.714273 42 H 6.411219 3.228129 2.153159 12.900929 4.016819 43 H 3.359273 7.332957 8.684357 7.746579 5.836440 44 H 7.099100 2.103221 2.150437 11.910563 4.961050 45 H 4.111164 8.216760 9.829320 5.633541 7.108588 46 H 2.449313 5.886281 8.046020 5.652444 4.880072 47 H 5.847183 9.637753 11.398934 3.494314 8.904786 48 H 4.844582 7.763457 9.920145 3.495027 7.270897 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815507 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914870 4.280830 2.221017 19 C 4.438924 4.407584 2.451916 4.835181 5.829491 20 C 4.749003 4.804777 2.442769 4.687729 6.175762 21 C 4.909944 2.534026 3.634221 6.128987 5.439053 22 C 3.914240 4.585999 6.197325 4.757756 2.438790 23 C 5.074066 5.089200 2.798017 5.178843 6.532324 24 C 4.942788 5.582766 7.054379 5.333769 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689279 8.338087 6.625613 4.732210 27 C 5.223747 5.875245 7.086126 5.359648 4.123701 28 C 7.366293 7.826457 9.445886 7.697783 5.979906 29 C 6.586621 7.140466 8.356294 6.634315 5.509399 30 C 7.548872 8.029296 9.459579 7.706727 6.310197 31 C 8.923280 9.353598 10.760046 9.011957 7.720581 32 H 1.094152 2.815112 2.634552 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236820 3.133358 35 H 2.167458 4.190730 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718962 38 H 3.222907 2.410417 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608569 6.468561 41 H 5.633610 5.711392 3.427791 5.397046 7.033973 42 H 5.103170 2.873593 3.943458 6.408194 5.626056 43 H 4.947996 5.465562 7.199421 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362572 6.836543 8.595451 6.947057 4.864009 46 H 4.570772 5.310929 6.255411 4.579349 3.716538 47 H 8.305817 8.711436 10.422767 8.680777 6.876344 48 H 7.048976 7.594116 8.615201 6.951252 6.139568 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781770 4.309119 6.827448 4.543669 4.997740 22 C 6.662611 7.301203 1.373788 8.015461 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925050 7.809671 1.470285 9.275880 9.177872 25 C 4.912169 4.342337 7.250502 5.585155 5.076783 26 C 9.127193 9.158422 2.511253 10.494128 10.525073 27 C 8.140910 7.606738 2.482740 9.439739 8.975048 28 C 10.326635 10.156585 3.780623 11.685507 11.535636 29 C 9.462353 8.776058 3.762771 10.744377 10.134189 30 C 10.482942 9.991071 4.273865 11.805225 11.364141 31 C 11.829581 11.210144 5.702428 13.137343 12.573373 32 H 2.737797 3.858624 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631642 5.471888 5.749163 34 H 2.893254 4.122133 4.798112 4.169418 5.116660 35 H 4.551250 3.846318 4.098241 5.569472 4.994501 36 H 3.348454 3.009595 5.347764 4.130452 3.848968 37 H 4.528414 4.636722 4.297047 5.490400 5.579894 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803141 7.102327 4.405334 5.371424 43 H 7.581391 8.341026 2.220567 8.923283 9.593641 44 H 5.798491 4.892563 7.953092 6.368144 5.533625 45 H 9.240637 9.541335 2.745902 10.611859 10.883757 46 H 7.391001 6.660412 2.670817 8.642625 8.014215 47 H 11.251044 11.180441 4.655795 12.619615 12.559108 48 H 9.810328 8.867563 4.630082 11.036498 10.190925 21 22 23 24 25 21 C 0.000000 22 C 6.876739 0.000000 23 C 5.077956 8.854755 0.000000 24 C 7.822910 2.538639 9.811934 0.000000 25 C 2.090977 7.663039 5.632904 7.946343 0.000000 26 C 8.830619 3.025701 11.106252 1.403773 9.025257 27 C 8.031109 3.778099 9.783546 1.403212 7.805875 28 C 9.876351 4.409679 12.213741 2.425948 9.857831 29 C 9.165582 4.960028 11.018946 2.426825 8.749860 30 C 10.033495 5.219238 12.179917 2.803774 9.736785 31 C 11.262200 6.624175 13.451623 4.232355 10.816397 32 H 4.950277 4.211313 4.844223 5.688429 6.038187 33 H 3.198281 3.824955 6.132055 4.663232 3.871271 34 H 2.646829 4.614795 5.108140 6.064805 4.137726 35 H 6.410501 4.871160 5.727893 4.901403 6.527615 36 H 6.153629 5.781470 4.316406 6.398548 6.582248 37 H 7.009701 4.633991 5.933047 5.355804 7.593166 38 H 3.677172 5.671235 5.124639 5.634723 3.139007 39 H 4.687876 7.285994 3.372942 7.434722 4.277024 40 H 5.057941 8.515101 2.162728 9.989810 6.336210 41 H 5.779431 9.439991 2.145514 9.850581 5.539738 42 H 1.081145 6.945165 5.175640 8.212556 3.150593 43 H 7.615044 1.080595 9.826141 2.948869 8.471596 44 H 3.136721 8.480726 6.223409 8.507919 1.081489 45 H 8.950141 2.727992 11.343146 2.165823 9.370879 46 H 7.464077 4.044413 8.887671 2.147325 7.138223 47 H 10.706976 5.068362 13.198926 3.408810 10.747296 48 H 9.519484 5.902180 11.178847 3.409979 8.883755 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810523 6.141230 8.078478 7.520792 8.394485 33 H 5.709246 5.018260 6.821864 6.252959 7.061938 34 H 7.066409 6.556466 8.293545 7.862305 8.651145 35 H 6.254627 4.670138 7.192389 5.859888 7.028217 36 H 7.706296 6.351239 8.763602 7.593659 8.719457 37 H 6.540819 5.517295 7.632644 6.772100 7.738329 38 H 6.935337 5.327434 7.797725 6.402694 7.570094 39 H 8.812970 7.053323 9.703388 8.130304 9.404403 40 H 11.149508 10.261402 12.389631 11.593487 12.598814 41 H 11.224030 9.516273 12.161631 10.597848 11.881635 42 H 9.152936 8.578555 10.278486 9.768750 10.564570 43 H 2.917314 4.325189 4.254349 5.325433 5.300757 44 H 9.584296 8.219591 10.304735 9.043038 10.060137 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381632 3.252018 0.000000 34 H 10.014241 2.606448 1.778893 0.000000 35 H 8.269187 3.059450 4.266030 4.749277 0.000000 36 H 9.998187 2.496876 4.716631 4.527125 1.776036 37 H 9.046024 2.473906 4.854753 4.877653 1.774137 38 H 8.739855 4.034339 2.600869 3.460905 3.492481 39 H 10.554827 4.319097 4.530185 4.581185 3.546102 40 H 13.957617 4.494127 6.149623 4.650797 6.438541 41 H 13.028020 5.806058 6.602122 6.116136 5.556537 42 H 11.839111 4.914939 3.580437 2.546762 6.846247 43 H 6.635086 5.143173 4.667333 5.397662 5.926732 44 H 11.043162 6.969128 4.766306 5.189946 7.122161 45 H 4.580846 6.844875 5.869320 7.053042 6.735458 46 H 4.596604 5.573738 4.579915 6.083569 3.784440 47 H 2.676157 8.956406 7.686161 9.113820 8.220999 48 H 2.676175 8.048881 6.773244 8.408175 6.060867 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822004 0.000000 39 H 3.171043 4.711906 2.412315 0.000000 40 H 4.931737 6.133110 6.056536 4.951063 0.000000 41 H 4.521459 6.288569 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701340 43 H 6.815380 5.592314 6.667697 8.347308 9.354728 44 H 7.266265 8.338895 3.663047 4.661386 7.154447 45 H 8.031106 6.780934 7.434412 9.307912 11.178497 46 H 5.501865 4.871583 4.463158 6.051689 9.516069 47 H 9.757555 8.561743 8.811066 10.753983 13.285793 48 H 7.827119 7.163624 6.518323 8.116607 11.943074 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485518 7.610412 0.000000 44 H 5.807395 4.167790 9.291552 0.000000 45 H 11.655228 9.150269 2.249894 10.011686 0.000000 46 H 8.507536 8.072147 4.798738 7.528682 4.298429 47 H 13.207479 11.062027 4.700783 11.199782 2.451540 48 H 10.549794 10.209376 6.348171 9.062017 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362401564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1733. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1451 726. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 550. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000551 -0.000003050 -0.000002073 2 9 0.000000327 -0.000002341 -0.000000720 3 9 -0.000000116 0.000001415 -0.000000197 4 8 -0.000000197 0.000001493 0.000000612 5 7 -0.000000037 -0.000001007 0.000003050 6 7 0.000000124 -0.000000180 -0.000001487 7 7 -0.000000204 0.000000382 0.000003643 8 7 -0.000000063 -0.000001294 0.000005242 9 7 -0.000000385 0.000002422 0.000000012 10 6 0.000000016 0.000000072 0.000000049 11 6 0.000000107 -0.000000413 -0.000001771 12 6 0.000000114 -0.000001394 0.000001302 13 6 0.000000021 0.000000432 0.000000078 14 6 -0.000000034 0.000001103 -0.000002839 15 6 0.000000159 -0.000001122 -0.000001606 16 6 0.000000049 -0.000000794 -0.000000394 17 6 -0.000000306 0.000001995 0.000000257 18 6 0.000000175 -0.000001189 -0.000001302 19 6 0.000000032 -0.000000482 -0.000000568 20 6 -0.000000316 0.000002329 0.000000305 21 6 0.000000034 -0.000001806 0.000003877 22 6 0.000000380 -0.000002888 -0.000001863 23 6 -0.000000114 0.000001072 -0.000000090 24 6 0.000000084 -0.000000429 -0.000001195 25 6 -0.000000189 0.000000368 0.000005169 26 6 0.000000236 -0.000001354 -0.000001266 27 6 -0.000000115 0.000001232 -0.000000745 28 6 0.000000115 -0.000000618 -0.000001004 29 6 -0.000000257 0.000001995 -0.000000477 30 6 -0.000000211 0.000001026 -0.000000516 31 6 0.000000044 0.000001901 -0.000000409 32 1 0.000000219 -0.000001365 -0.000002096 33 1 0.000000167 -0.000001506 0.000001426 34 1 0.000000256 -0.000002526 0.000000911 35 1 -0.000000152 0.000002082 -0.000002447 36 1 -0.000000091 0.000001570 -0.000002918 37 1 0.000000082 0.000000715 -0.000004101 38 1 -0.000000286 0.000001536 0.000001826 39 1 -0.000000371 0.000002953 0.000000643 40 1 0.000000230 -0.000001459 -0.000000817 41 1 -0.000000438 0.000003564 0.000000557 42 1 0.000000257 -0.000003041 0.000003423 43 1 0.000000514 -0.000003813 -0.000002072 44 1 -0.000000382 0.000001180 0.000006095 45 1 0.000000366 -0.000002672 -0.000001631 46 1 -0.000000234 0.000001955 -0.000000653 47 1 0.000000221 -0.000001341 -0.000001117 48 1 -0.000000384 0.000003294 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006095 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000037 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= 4.32D-11 DEPred=-1.46D-12 R=-2.96D+01 Trust test=-2.96D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.77380804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.11519 0.88481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 -0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 0.00000 -0.00000 2.63011 R31 2.04865 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 0.000117 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.240018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715053 2.562900 2 9 0 -3.569144 -1.141891 1.732315 3 9 0 -7.010472 -1.112021 -1.437618 4 8 0 -0.873478 0.289527 -1.258824 5 7 0 -2.130156 2.040753 0.730041 6 7 0 1.550131 -1.017928 0.230144 7 7 0 -1.822768 2.742864 -0.383033 8 7 0 -3.484060 3.761742 0.750038 9 7 0 8.660239 0.931258 -1.670422 10 6 0 -1.561191 -0.210096 -0.138946 11 6 0 -0.886812 -1.562556 0.256359 12 6 0 -1.437739 0.801622 1.025182 13 6 0 -3.038174 -0.457746 -0.476159 14 6 0 -0.805410 -2.514195 -0.940389 15 6 0 0.478306 -1.383662 0.866432 16 6 0 -3.968969 -0.907076 0.462168 17 6 0 -3.519363 -0.243081 -1.770073 18 6 0 2.652040 -0.968859 1.055479 19 6 0 -5.304214 -1.134352 0.171263 20 6 0 -4.851057 -0.457115 -2.113406 21 6 0 -3.121532 2.659965 1.389444 22 6 0 2.404126 -1.316508 2.361224 23 6 0 -5.722505 -0.899723 -1.130314 24 6 0 3.948664 -0.565586 0.491677 25 6 0 -2.664990 3.762547 -0.327550 26 6 0 5.114076 -0.524575 1.273158 27 6 0 4.033031 -0.209970 -0.863101 28 6 0 6.325895 -0.140889 0.723261 29 6 0 5.239907 0.175354 -1.424878 30 6 0 6.396334 0.212356 -0.632987 31 6 0 7.644079 0.608566 -1.204821 32 1 0 -1.527242 -2.012064 1.021185 33 1 0 -0.379685 1.026510 1.181828 34 1 0 -1.858865 0.401617 1.947331 35 1 0 -0.152154 -2.101171 -1.710376 36 1 0 -1.796916 -2.678398 -1.369979 37 1 0 -0.404157 -3.480207 -0.623032 38 1 0 -1.071871 1.244839 -1.315717 39 1 0 -2.815577 0.094680 -2.522317 40 1 0 -5.989142 -1.481712 0.935500 41 1 0 -5.210971 -0.286984 -3.121825 42 1 0 -3.534966 2.283546 2.314785 43 1 0 3.087242 -1.361447 3.197298 44 1 0 -2.679228 4.528692 -1.090726 45 1 0 5.081666 -0.795666 2.323114 46 1 0 3.134198 -0.240135 -1.468356 47 1 0 7.219906 -0.113411 1.336959 48 1 0 5.293155 0.448456 -2.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076304 3.633794 6.201307 2.932851 0.000000 6 N 2.562360 5.336558 8.722053 3.130550 4.811438 7 N 5.931098 4.755611 6.548630 2.772548 1.351436 8 N 7.156882 5.001772 6.401170 4.786120 2.189809 9 N 9.352730 12.862129 15.805074 9.564151 11.109718 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672955 2.969876 6.386138 2.407761 1.449826 13 C 5.017732 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259461 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979988 4.401001 5.659776 19 C 6.536644 2.333969 2.345274 4.868676 4.524176 20 C 7.405259 4.111178 2.355560 4.136293 4.661313 21 C 5.959652 3.843440 6.110975 4.205478 1.342037 22 C 1.712012 6.008825 10.154195 5.140699 5.872961 23 C 7.497743 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641253 11.141070 5.200820 6.618299 25 C 7.073230 5.395744 6.623962 4.017294 2.090244 26 C 4.702502 8.717236 12.437767 6.551678 7.704205 27 C 4.977127 8.086886 11.095167 4.947719 6.751942 28 C 6.077594 9.996598 13.545153 7.479631 8.732949 29 C 6.294650 9.449993 12.317844 6.116705 7.901975 30 C 6.767109 10.331475 13.496068 7.297109 8.826206 31 C 8.191692 11.722936 14.757048 8.523701 10.066306 32 H 2.767191 2.330723 6.076315 3.305022 4.107749 33 H 3.271529 3.895850 7.443262 2.596874 2.072908 34 H 3.416540 2.313807 6.347286 3.356036 2.059651 35 H 4.384791 4.944507 6.934648 2.537646 5.198429 36 H 4.784300 3.889199 5.444196 3.110253 5.176052 37 H 3.821160 4.586123 7.065073 3.851674 5.940613 38 H 5.208548 4.606881 6.390354 0.977352 2.436919 39 H 6.469773 4.494314 4.497759 2.325109 3.851602 40 H 6.938149 2.570367 2.609880 5.841435 5.228934 41 H 8.360948 5.195106 2.599123 4.755731 5.454049 42 H 5.867143 3.474775 6.139181 4.881630 2.131632 43 H 2.446142 6.819226 11.113437 6.186278 6.699520 44 H 8.006411 6.396642 7.120228 4.610804 3.131536 45 H 4.433271 8.677870 12.667398 7.033609 7.911607 46 H 4.909591 7.482797 10.182114 4.047951 6.144007 47 H 6.775665 10.845168 14.532693 8.509014 9.614179 48 H 7.118505 9.937709 12.445372 6.287126 8.240350 6 7 8 9 10 6 N 0.000000 7 N 5.088810 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613482 10.716003 12.702530 0.000000 10 C 3.235606 2.974554 4.501469 10.398353 0.000000 11 C 2.497197 4.452131 5.944541 10.053744 1.562114 12 C 3.587508 2.428937 3.609079 10.452380 1.547258 13 C 4.676025 3.424878 4.416612 11.840965 1.535096 14 C 3.026142 5.383523 7.029943 10.099634 2.553896 15 C 1.299012 4.887158 6.495312 8.873472 2.558826 16 C 5.525087 4.317707 4.702751 12.939254 2.577695 17 C 5.504636 3.703806 4.731894 12.236490 2.548745 18 C 1.377602 5.989166 7.753941 6.865817 4.444512 19 C 6.855587 5.240278 5.255443 14.236029 3.867906 20 C 6.839732 4.733348 5.278896 13.589663 3.844831 21 C 6.057666 2.198939 1.324455 12.294769 3.606646 22 C 2.315159 6.471173 7.940736 7.774675 4.816507 23 C 7.399733 5.388396 5.502329 14.508878 4.333005 24 C 2.454786 6.709724 8.604529 5.395753 5.557208 25 C 6.397751 1.323696 1.353540 11.750758 4.127450 26 C 3.746061 7.844675 9.621544 4.833155 6.830236 27 C 2.830684 6.575719 8.653518 4.833759 5.640897 28 C 4.880602 8.714392 10.557768 3.511179 7.934375 29 C 4.216333 7.586760 9.679878 3.511461 6.932325 30 C 5.073882 8.603464 10.589291 2.591980 7.984031 31 C 6.468447 9.739187 11.730281 1.163398 9.302865 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968100 2.734438 4.159938 9.479695 2.160925 34 H 4.072480 3.303534 3.919849 11.136436 2.194391 35 H 2.799430 5.293153 7.178370 9.319630 2.833892 36 H 4.064515 5.510427 6.986868 11.066706 2.768307 37 H 3.257295 6.387227 7.988552 10.135154 3.502384 38 H 3.792716 1.917766 4.052259 9.743619 1.934183 39 H 5.279522 3.546137 4.960093 11.537762 2.710504 40 H 7.586387 6.078177 5.814090 15.073740 4.730559 41 H 7.581719 5.306682 5.862229 14.000041 4.714273 42 H 6.411214 3.228129 2.153159 12.900914 4.016819 43 H 3.359273 7.332962 8.684363 7.746580 5.836442 44 H 7.099097 2.103221 2.150437 11.910546 4.961049 45 H 4.111163 8.216789 9.829354 5.633541 7.108599 46 H 2.449313 5.886231 8.045970 5.652444 4.880052 47 H 5.847182 9.637772 11.398956 3.494314 8.904792 48 H 4.844582 7.763411 9.920096 3.495027 7.270880 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815508 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829491 20 C 4.749002 4.804777 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586002 6.197326 4.757754 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942788 5.582762 7.054378 5.333770 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174296 6.689288 8.338090 6.625608 4.732210 27 C 5.223747 5.875224 7.086117 5.359658 4.123700 28 C 7.366292 7.826461 9.445887 7.697780 5.979906 29 C 6.586620 7.140445 8.356285 6.634324 5.509398 30 C 7.548871 8.029288 9.459576 7.706730 6.310197 31 C 8.923279 9.353588 10.760042 9.011960 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107382 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828883 4.236821 3.133358 35 H 2.167458 4.190729 3.543056 1.090968 2.748134 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751511 39 H 3.766644 3.870782 2.131077 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408194 5.626055 43 H 4.947996 5.465566 7.199422 5.796724 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362572 6.836563 8.595459 6.947046 4.864009 46 H 4.570772 5.310894 6.255396 4.579367 3.716537 47 H 8.305817 8.711447 10.422772 8.680770 6.876344 48 H 7.048975 7.594086 8.615187 6.951266 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827447 4.543667 4.997740 22 C 6.662611 7.301204 1.373788 8.015462 8.567295 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925049 7.809670 1.470285 9.275879 9.177871 25 C 4.912168 4.342336 7.250502 5.585153 5.076782 26 C 9.127196 9.158425 2.511253 10.494130 10.525076 27 C 8.140902 7.606730 2.482740 9.439732 8.975041 28 C 10.326636 10.156586 3.780623 11.685508 11.535637 29 C 9.462345 8.776050 3.762771 10.744370 10.134181 30 C 10.482938 9.991067 4.273865 11.805222 11.364138 31 C 11.829577 11.210140 5.702428 13.137339 12.573370 32 H 2.737797 3.858623 4.307650 3.969669 4.826103 33 H 4.140003 4.492567 3.631641 5.471888 5.749163 34 H 2.893255 4.122133 4.798110 4.169419 5.116660 35 H 4.551251 3.846317 4.098242 5.569473 4.994501 36 H 3.348455 3.009595 5.347764 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803141 7.102325 4.405333 5.371424 43 H 7.581391 8.341028 2.220567 8.923284 9.593642 44 H 5.798490 4.892562 7.953092 6.368142 5.533623 45 H 9.240645 9.541343 2.745902 10.611865 10.883763 46 H 7.390988 6.660398 2.670816 8.642614 8.014204 47 H 11.251048 11.180445 4.655795 12.619618 12.559112 48 H 9.810316 8.867550 4.630082 11.036488 10.190914 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077955 8.854755 0.000000 24 C 7.822905 2.538639 9.811932 0.000000 25 C 2.090977 7.663044 5.632903 7.946339 0.000000 26 C 8.830631 3.025702 11.106255 1.403773 9.025273 27 C 8.031081 3.778099 9.783539 1.403212 7.805844 28 C 9.876359 4.409679 12.213742 2.425948 9.857841 29 C 9.165553 4.960027 11.018940 2.426825 8.749828 30 C 10.033484 5.219238 12.179914 2.803774 9.736773 31 C 11.262186 6.624175 13.451619 4.232355 10.816382 32 H 4.950277 4.211313 4.844222 5.688429 6.038186 33 H 3.198282 3.824959 6.132055 4.663227 3.871271 34 H 2.646829 4.614797 5.108141 6.064801 4.137726 35 H 6.410500 4.871159 5.727893 4.901405 6.527614 36 H 6.153629 5.781469 4.316407 6.398549 6.582248 37 H 7.009701 4.633987 5.933048 5.355805 7.593166 38 H 3.677172 5.671239 5.124639 5.634721 3.139006 39 H 4.687876 7.285996 3.372942 7.434721 4.277024 40 H 5.057939 8.515101 2.162728 9.989808 6.336208 41 H 5.779430 9.439992 2.145514 9.850580 5.539738 42 H 1.081145 6.945168 5.175639 8.212551 3.150593 43 H 7.615049 1.080595 9.826141 2.948869 8.471602 44 H 3.136721 8.480732 6.223407 8.507916 1.081489 45 H 8.950172 2.727993 11.343152 2.165823 9.370912 46 H 7.464031 4.044412 8.887661 2.147325 7.138171 47 H 10.706994 5.068363 13.198929 3.408810 10.747317 48 H 9.519440 5.902180 11.178837 3.409979 8.883704 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520793 8.394485 33 H 5.709256 5.018234 6.821869 6.252935 7.061928 34 H 7.066416 6.556447 8.293549 7.862286 8.651137 35 H 6.254623 4.670149 7.192386 5.859897 7.028220 36 H 7.706292 6.351248 8.763599 7.593668 8.719459 37 H 6.540810 5.517312 7.632637 6.772115 7.738334 38 H 6.935346 5.327415 7.797731 6.402675 7.570088 39 H 8.812974 7.053315 9.703390 8.130296 9.404400 40 H 11.149510 10.261396 12.389632 11.593481 12.598811 41 H 11.224032 9.516267 12.161632 10.597841 11.881632 42 H 9.152948 8.578529 10.278492 9.768723 10.564559 43 H 2.917315 4.325189 4.254350 5.325433 5.300758 44 H 9.584312 8.219559 10.304745 9.043003 10.060125 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381620 3.252019 0.000000 34 H 10.014232 2.606449 1.778893 0.000000 35 H 8.269191 3.059450 4.266029 4.749277 0.000000 36 H 9.998190 2.496876 4.716631 4.527126 1.776036 37 H 9.046030 2.473907 4.854753 4.877653 1.774137 38 H 8.739847 4.034339 2.600869 3.460905 3.492480 39 H 10.554823 4.319096 4.530185 4.581186 3.546101 40 H 13.957613 4.494126 6.149623 4.650798 6.438541 41 H 13.028017 5.806057 6.602122 6.116136 5.556536 42 H 11.839098 4.914939 3.580437 2.546762 6.846246 43 H 6.635086 5.143173 4.667338 5.397665 5.926731 44 H 11.043147 6.969128 4.766307 5.189946 7.122160 45 H 4.580846 6.844874 5.869345 7.053060 6.735448 46 H 4.596605 5.573739 4.579873 6.083538 3.784460 47 H 2.676157 8.956405 7.686174 9.113830 8.220992 48 H 2.676175 8.048882 6.773210 8.408148 6.060882 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171043 4.711905 2.412315 0.000000 40 H 4.931739 6.133112 6.056535 4.951063 0.000000 41 H 4.521459 6.288568 4.768716 2.498597 4.300559 42 H 6.420217 7.187043 4.508470 5.357818 4.701338 43 H 6.815378 5.592310 6.667702 8.347310 9.354728 44 H 7.266265 8.338894 3.663047 4.661385 7.154445 45 H 8.031096 6.780914 7.434431 9.307920 11.178503 46 H 5.501881 4.871612 4.463122 6.051674 9.516059 47 H 9.757549 8.561731 8.811078 10.753987 13.285796 48 H 7.827132 7.163647 6.518293 8.116594 11.943064 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485519 7.610416 0.000000 44 H 5.807394 4.167790 9.291559 0.000000 45 H 11.655234 9.150298 2.249896 10.011721 0.000000 46 H 8.507526 8.072104 4.798737 7.528628 4.298429 47 H 13.207482 11.062044 4.700784 11.199805 2.451540 48 H 10.549783 10.209336 6.348170 9.061963 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741160 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364816146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3390. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2347 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3390. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000003170 -0.000002097 2 9 0.000000316 -0.000002332 -0.000000755 3 9 -0.000000145 0.000001408 -0.000000199 4 8 -0.000000198 0.000001475 0.000000596 5 7 -0.000000082 -0.000000996 0.000002990 6 7 0.000000093 -0.000000244 -0.000001409 7 7 -0.000000122 0.000000377 0.000003725 8 7 -0.000000072 -0.000001175 0.000005368 9 7 -0.000000322 0.000002437 -0.000000025 10 6 -0.000000003 0.000000103 0.000000067 11 6 0.000000109 -0.000000408 -0.000001679 12 6 0.000000120 -0.000001360 0.000001316 13 6 -0.000000056 0.000000411 0.000000020 14 6 -0.000000018 0.000001089 -0.000002869 15 6 0.000000216 -0.000001029 -0.000001644 16 6 0.000000080 -0.000000791 -0.000000411 17 6 -0.000000268 0.000001986 0.000000325 18 6 0.000000126 -0.000001223 -0.000001481 19 6 0.000000108 -0.000000491 -0.000000470 20 6 -0.000000289 0.000002342 0.000000284 21 6 0.000000057 -0.000001873 0.000003859 22 6 0.000000410 -0.000002799 -0.000001803 23 6 -0.000000149 0.000001087 -0.000000147 24 6 0.000000114 -0.000000428 -0.000001195 25 6 -0.000000226 0.000000235 0.000005095 26 6 0.000000258 -0.000001343 -0.000001250 27 6 -0.000000114 0.000001239 -0.000000783 28 6 0.000000123 -0.000000614 -0.000000973 29 6 -0.000000241 0.000001978 -0.000000460 30 6 -0.000000155 0.000001053 -0.000000594 31 6 -0.000000141 0.000001851 -0.000000304 32 1 0.000000240 -0.000001352 -0.000002127 33 1 0.000000137 -0.000001501 0.000001436 34 1 0.000000270 -0.000002513 0.000000885 35 1 -0.000000156 0.000002075 -0.000002443 36 1 -0.000000074 0.000001578 -0.000002907 37 1 0.000000070 0.000000725 -0.000004101 38 1 -0.000000264 0.000001540 0.000001818 39 1 -0.000000379 0.000002947 0.000000659 40 1 0.000000208 -0.000001466 -0.000000817 41 1 -0.000000458 0.000003566 0.000000543 42 1 0.000000251 -0.000003029 0.000003408 43 1 0.000000539 -0.000003804 -0.000002035 44 1 -0.000000380 0.000001193 0.000006086 45 1 0.000000372 -0.000002639 -0.000001634 46 1 -0.000000210 0.000001932 -0.000000646 47 1 0.000000212 -0.000001319 -0.000001107 48 1 -0.000000389 0.000003270 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006086 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000015 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= -4.64D-11 DEPred=-1.24D-11 R= 3.74D+00 Trust test= 3.74D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-2.61126437D-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: 0.86910 0.13090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 -0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 -0.00000 0.00000 0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 -0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 0.00000 2.64952 R50 2.05010 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0.00000 -0.72515 D7 1.39733 0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11387 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 -0.00000 -0.00000 -0.00000 -0.98144 D11 1.10567 -0.00000 -0.00000 -0.00000 -0.00000 1.10566 D12 -3.11965 -0.00000 -0.00000 -0.00000 -0.00000 -3.11966 D13 2.12738 -0.00000 0.00000 -0.00000 -0.00000 2.12738 D14 -2.06870 0.00000 0.00000 -0.00000 -0.00000 -2.06870 D15 -0.01083 -0.00000 0.00000 -0.00000 -0.00000 -0.01084 D16 -0.00376 0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 -0.00000 -0.00000 -3.13851 D18 -3.11532 -0.00000 -0.00000 0.00000 0.00000 -3.11532 D19 0.03312 -0.00000 -0.00000 0.00000 -0.00000 0.03312 D20 -0.00827 -0.00000 -0.00000 -0.00000 -0.00000 -0.00827 D21 -3.12050 -0.00000 -0.00000 0.00000 0.00000 -3.12050 D22 0.00539 -0.00000 0.00000 -0.00000 -0.00000 0.00539 D23 -3.13688 -0.00000 -0.00000 -0.00000 -0.00000 -3.13688 D24 0.00592 0.00000 0.00000 0.00000 0.00000 0.00592 D25 -3.14031 -0.00000 0.00000 -0.00000 -0.00000 -3.14031 D26 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 -0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 -0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 -0.00000 -0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 -0.00000 -0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 -0.00000 -0.00000 -0.00000 -0.82308 D35 1.22471 -0.00000 -0.00000 -0.00000 -0.00000 1.22470 D36 1.17225 -0.00000 -0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 -0.00000 -0.00000 -0.00000 -0.00000 -2.93995 D38 -0.89216 -0.00000 -0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 0.00000 -0.00000 0.00000 0.00000 1.15759 D40 -0.92704 -0.00000 -0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 -0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 0.00000 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-3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 -0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 -0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.415404D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715039 2.562902 2 9 0 -3.569145 -1.141897 1.732311 3 9 0 -7.010468 -1.112028 -1.437628 4 8 0 -0.873478 0.289535 -1.258819 5 7 0 -2.130164 2.040754 0.730047 6 7 0 1.550133 -1.017925 0.230144 7 7 0 -1.822774 2.742868 -0.383024 8 7 0 -3.484073 3.761739 0.750044 9 7 0 8.660245 0.931237 -1.670429 10 6 0 -1.561192 -0.210093 -0.138943 11 6 0 -0.886810 -1.562551 0.256360 12 6 0 -1.437745 0.801624 1.025187 13 6 0 -3.038173 -0.457745 -0.476160 14 6 0 -0.805406 -2.514189 -0.940388 15 6 0 0.478307 -1.383655 0.866433 16 6 0 -3.968969 -0.907080 0.462164 17 6 0 -3.519361 -0.243078 -1.770074 18 6 0 2.652041 -0.968853 1.055479 19 6 0 -5.304213 -1.134359 0.171257 20 6 0 -4.851054 -0.457114 -2.113409 21 6 0 -3.121544 2.659961 1.389449 22 6 0 2.404127 -1.316496 2.361226 23 6 0 -5.722502 -0.899728 -1.130321 24 6 0 3.948667 -0.565585 0.491675 25 6 0 -2.664999 3.762549 -0.327541 26 6 0 5.114078 -0.524571 1.273157 27 6 0 4.033035 -0.209978 -0.863104 28 6 0 6.325898 -0.140890 0.723258 29 6 0 5.239912 0.175340 -1.424883 30 6 0 6.396338 0.212346 -0.632991 31 6 0 7.644085 0.608549 -1.204827 32 1 0 -1.527239 -2.012062 1.021186 33 1 0 -0.379691 1.026514 1.181835 34 1 0 -1.858871 0.401615 1.947334 35 1 0 -0.152152 -2.101164 -1.710375 36 1 0 -1.796913 -2.678393 -1.369979 37 1 0 -0.404152 -3.480201 -0.623033 38 1 0 -1.071872 1.244846 -1.315710 39 1 0 -2.815575 0.094687 -2.522316 40 1 0 -5.989142 -1.481723 0.935491 41 1 0 -5.210966 -0.286982 -3.121829 42 1 0 -3.534980 2.283538 2.314787 43 1 0 3.087242 -1.361432 3.197300 44 1 0 -2.679237 4.528696 -1.090715 45 1 0 5.081666 -0.795655 2.323115 46 1 0 3.134202 -0.240145 -1.468360 47 1 0 7.219909 -0.113410 1.336957 48 1 0 5.293162 0.448436 -2.473464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436842 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611305 4.273463 6.297539 0.000000 5 N 5.076298 3.633795 6.201307 2.932851 0.000000 6 N 2.562360 5.336561 8.722053 3.130551 4.811445 7 N 5.931091 4.755613 6.548632 2.772548 1.351436 8 N 7.156876 5.001773 6.401169 4.786119 2.189808 9 N 9.352730 12.862136 15.805075 9.564156 11.109737 10 C 3.861730 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672950 2.969877 6.386138 2.407761 1.449826 13 C 5.017731 2.372201 4.139037 2.420101 2.919231 14 C 3.916039 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146091 7.839913 3.023836 4.306890 16 C 5.229519 1.352136 3.591926 3.738413 3.484635 17 C 6.259460 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.401000 5.659781 19 C 6.536645 2.333969 2.345274 4.868676 4.524177 20 C 7.405259 4.111178 2.355560 4.136293 4.661312 21 C 5.959647 3.843440 6.110973 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140696 5.872960 23 C 7.497744 3.590300 1.341031 4.994386 5.001229 24 C 3.979155 7.641257 11.141070 5.200821 6.618308 25 C 7.073223 5.395745 6.623963 4.017295 2.090244 26 C 4.702502 8.717240 12.437768 6.551678 7.704212 27 C 4.977127 8.086891 11.095167 4.947724 6.751958 28 C 6.077594 9.996603 13.545154 7.479633 8.732960 29 C 6.294650 9.449999 12.317844 6.116711 7.901993 30 C 6.767109 10.331481 13.496069 7.297112 8.826222 31 C 8.191692 11.722942 14.757049 8.523706 10.066324 32 H 2.767192 2.330722 6.076317 3.305023 4.107748 33 H 3.271521 3.895850 7.443262 2.596875 2.072908 34 H 3.416536 2.313807 6.347285 3.356036 2.059651 35 H 4.384794 4.944505 6.934644 2.537647 5.198430 36 H 4.784303 3.889194 5.444193 3.110255 5.176052 37 H 3.821165 4.586119 7.065070 3.851675 5.940613 38 H 5.208543 4.606881 6.390355 0.977352 2.436919 39 H 6.469771 4.494314 4.497759 2.325109 3.851601 40 H 6.938151 2.570367 2.609880 5.841435 5.228935 41 H 8.360948 5.195106 2.599123 4.755732 5.454048 42 H 5.867139 3.474774 6.139178 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186274 6.699517 44 H 8.006403 6.396643 7.120230 4.610804 3.131536 45 H 4.433270 8.677873 12.667399 7.033607 7.911610 46 H 4.909592 7.482802 10.182114 4.047958 6.144025 47 H 6.775665 10.845173 14.532694 8.509014 9.614188 48 H 7.118505 9.937715 12.445373 6.287134 8.240371 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961229 2.254297 0.000000 9 N 7.613483 10.716022 12.702555 0.000000 10 C 3.235608 2.974555 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944541 10.053744 1.562114 12 C 3.587515 2.428937 3.609078 10.452395 1.547258 13 C 4.676026 3.424879 4.416611 11.840969 1.535096 14 C 3.026139 5.383525 7.029942 10.099628 2.553896 15 C 1.299012 4.887158 6.495313 8.873472 2.558826 16 C 5.525088 4.317709 4.702751 12.939259 2.577695 17 C 5.504637 3.703807 4.731891 12.236492 2.548745 18 C 1.377602 5.989168 7.753947 6.865817 4.444513 19 C 6.855588 5.240280 5.255443 14.236032 3.867906 20 C 6.839732 4.733349 5.278894 13.589663 3.844831 21 C 6.057673 2.198939 1.324455 12.294792 3.606645 22 C 2.315159 6.471170 7.940735 7.774675 4.816506 23 C 7.399733 5.388398 5.502328 14.508880 4.333005 24 C 2.454786 6.709731 8.604540 5.395753 5.557211 25 C 6.397756 1.323696 1.353540 11.750781 4.127450 26 C 3.746062 7.844680 9.621554 4.833155 6.830238 27 C 2.830684 6.575734 8.653536 4.833759 5.640903 28 C 4.880603 8.714401 10.557782 3.511179 7.934379 29 C 4.216333 7.586778 9.679900 3.511461 6.932331 30 C 5.073882 8.603478 10.589311 2.591980 7.984036 31 C 6.468448 9.739204 11.730303 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940414 2.143396 33 H 2.968109 2.734437 4.159938 9.479712 2.160925 34 H 4.072486 3.303534 3.919849 11.136450 2.194391 35 H 2.799427 5.293155 7.178370 9.319624 2.833892 36 H 4.064512 5.510429 6.986867 11.066701 2.768307 37 H 3.257291 6.387228 7.988551 10.135144 3.502384 38 H 3.792718 1.917766 4.052259 9.743628 1.934182 39 H 5.279521 3.546137 4.960091 11.537763 2.710504 40 H 7.586388 6.078180 5.814091 15.073743 4.730559 41 H 7.581719 5.306683 5.862226 14.000041 4.714273 42 H 6.411222 3.228129 2.153158 12.900938 4.016818 43 H 3.359273 7.332957 8.684361 7.746579 5.836441 44 H 7.099102 2.103221 2.150437 11.910568 4.961050 45 H 4.111163 8.216789 9.829358 5.633541 7.108599 46 H 2.449313 5.886250 8.045990 5.652444 4.880059 47 H 5.847183 9.637779 11.398968 3.494314 8.904794 48 H 4.844582 7.763434 9.920122 3.495027 7.270888 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070784 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456664 5.914870 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634218 6.128986 5.439054 22 C 3.914240 4.586001 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942788 5.582770 7.054379 5.333767 3.585119 25 C 5.644430 3.478952 4.239367 6.575037 6.147306 26 C 6.174296 6.689294 8.338091 6.625606 4.732210 27 C 5.223747 5.875237 7.086120 5.359652 4.123700 28 C 7.366292 7.826470 9.445889 7.697777 5.979906 29 C 6.586620 7.140460 8.356289 6.634318 5.509398 30 C 7.548871 8.029300 9.459579 7.706725 6.310197 31 C 8.923279 9.353602 10.760046 9.011954 7.720580 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787112 3.751510 39 H 3.766645 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943455 6.408192 5.626056 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461997 5.036975 7.289449 6.982579 45 H 6.362571 6.836566 8.595459 6.947045 4.864008 46 H 4.570772 5.310909 6.255400 4.579361 3.716538 47 H 8.305817 8.711455 10.422774 8.680768 6.876344 48 H 7.048975 7.594103 8.615192 6.951258 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826178 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309116 6.827453 4.543666 4.997737 22 C 6.662612 7.301204 1.373788 8.015463 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925051 7.809671 1.470285 9.275881 9.177871 25 C 4.912169 4.342336 7.250505 5.585155 5.076782 26 C 9.127198 9.158425 2.511253 10.494132 10.525076 27 C 8.140906 7.606732 2.482740 9.439734 8.975041 28 C 10.326640 10.156587 3.780623 11.685511 11.535637 29 C 9.462349 8.776051 3.762771 10.744373 10.134182 30 C 10.482942 9.991069 4.273865 11.805225 11.364138 31 C 11.829582 11.210142 5.702428 13.137342 12.573370 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631646 5.471888 5.749163 34 H 2.893255 4.122133 4.798116 4.169419 5.116660 35 H 4.551248 3.846316 4.098240 5.569469 4.994499 36 H 3.348451 3.009596 5.347762 4.130449 3.848967 37 H 4.528413 4.636722 4.297044 5.490398 5.579893 38 H 4.023033 2.900097 4.938677 5.077834 4.220806 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657221 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714916 4.803137 7.102333 4.405330 5.371420 43 H 7.581393 8.341027 2.220567 8.923286 9.593642 44 H 5.798491 4.892562 7.953095 6.368145 5.533624 45 H 9.240646 9.541342 2.745902 10.611866 10.883762 46 H 7.390992 6.660400 2.670816 8.642616 8.014204 47 H 11.251051 11.180446 4.655795 12.619621 12.559112 48 H 9.810321 8.867553 4.630082 11.036491 10.190916 21 22 23 24 25 21 C 0.000000 22 C 6.876743 0.000000 23 C 5.077953 8.854756 0.000000 24 C 7.822917 2.538639 9.811933 0.000000 25 C 2.090977 7.663042 5.632904 7.946348 0.000000 26 C 8.830641 3.025702 11.106255 1.403773 9.025279 27 C 8.031098 3.778099 9.783540 1.403212 7.805861 28 C 9.876372 4.409679 12.213744 2.425948 9.857852 29 C 9.165574 4.960027 11.018941 2.426825 8.749848 30 C 10.033502 5.219238 12.179916 2.803774 9.736790 31 C 11.262207 6.624175 13.451621 4.232355 10.816402 32 H 4.950275 4.211313 4.844223 5.688429 6.038186 33 H 3.198282 3.824958 6.132055 4.663237 3.871271 34 H 2.646829 4.614799 5.108140 6.064810 4.137726 35 H 6.410500 4.871160 5.727890 4.901402 6.527615 36 H 6.153626 5.781469 4.316404 6.398546 6.582248 37 H 7.009700 4.633989 5.933046 5.355800 7.593166 38 H 3.677172 5.671235 5.124639 5.634724 3.139006 39 H 4.687873 7.285994 3.372942 7.434720 4.277023 40 H 5.057939 8.515103 2.162728 9.989811 6.336210 41 H 5.779428 9.439991 2.145514 9.850579 5.539737 42 H 1.081145 6.945170 5.175636 8.212564 3.150593 43 H 7.615048 1.080595 9.826142 2.948869 8.471598 44 H 3.136721 8.480728 6.223409 8.507924 1.081489 45 H 8.950177 2.727993 11.343152 2.165823 9.370914 46 H 7.464050 4.044413 8.887662 2.147325 7.138191 47 H 10.707006 5.068363 13.198930 3.408810 10.747326 48 H 9.519464 5.902180 11.178838 3.409979 8.883730 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810522 6.141230 8.078478 7.520792 8.394485 33 H 5.709264 5.018251 6.821880 6.252952 7.061943 34 H 7.066424 6.556460 8.293559 7.862300 8.651149 35 H 6.254620 4.670143 7.192382 5.859891 7.028215 36 H 7.706290 6.351243 8.763596 7.593662 8.719455 37 H 6.540806 5.517302 7.632632 6.772105 7.738325 38 H 6.935347 5.327423 7.797734 6.402685 7.570094 39 H 8.812972 7.053316 9.703390 8.130297 9.404400 40 H 11.149513 10.261399 12.389635 11.593484 12.598814 41 H 11.224031 9.516266 12.161631 10.597840 11.881631 42 H 9.152959 8.578547 10.278508 9.768743 10.564578 43 H 2.917315 4.325189 4.254350 5.325433 5.300757 44 H 9.584318 8.219576 10.304756 9.043024 10.060142 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381636 3.252017 0.000000 34 H 10.014245 2.606447 1.778893 0.000000 35 H 8.269185 3.059450 4.266031 4.749277 0.000000 36 H 9.998185 2.496876 4.716631 4.527125 1.776036 37 H 9.046021 2.473907 4.854753 4.877652 1.774137 38 H 8.739855 4.034339 2.600869 3.460905 3.492482 39 H 10.554824 4.319098 4.530184 4.581185 3.546101 40 H 13.957617 4.494127 6.149624 4.650798 6.438538 41 H 13.028016 5.806059 6.602122 6.116136 5.556534 42 H 11.839120 4.914937 3.580438 2.546762 6.846245 43 H 6.635086 5.143173 4.667334 5.397665 5.926732 44 H 11.043167 6.969128 4.766306 5.189946 7.122161 45 H 4.580847 6.844874 5.869348 7.053065 6.735447 46 H 4.596605 5.573739 4.579892 6.083552 3.784453 47 H 2.676157 8.956405 7.686183 9.113839 8.220990 48 H 2.676175 8.048882 6.773230 8.408164 6.060874 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711906 2.412315 0.000000 40 H 4.931733 6.133108 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420213 7.187041 4.508469 5.357815 4.701336 43 H 6.815379 5.592313 6.667697 8.347307 9.354731 44 H 7.266266 8.338895 3.663047 4.661385 7.154448 45 H 8.031095 6.780913 7.434428 9.307917 11.178505 46 H 5.501875 4.871601 4.463133 6.051676 9.516061 47 H 9.757546 8.561726 8.811080 10.753987 13.285800 48 H 7.827125 7.163635 6.518306 8.116596 11.943067 41 42 43 44 45 41 H 0.000000 42 H 6.242859 0.000000 43 H 10.485518 7.610418 0.000000 44 H 5.807394 4.167790 9.291553 0.000000 45 H 11.655233 9.150305 2.249896 10.011721 0.000000 46 H 8.507525 8.072123 4.798737 7.528648 4.298429 47 H 13.207481 11.062059 4.700784 11.199814 2.451540 48 H 10.549783 10.209360 6.348170 9.061990 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741161 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362331332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000003156 -0.000002089 2 9 0.000000302 -0.000002321 -0.000000766 3 9 -0.000000222 0.000001402 -0.000000219 4 8 -0.000000216 0.000001509 0.000000618 5 7 -0.000000072 -0.000000929 0.000002997 6 7 -0.000000043 -0.000000265 -0.000001189 7 7 -0.000000236 0.000000302 0.000003804 8 7 -0.000000170 -0.000001114 0.000005388 9 7 -0.000000333 0.000002444 -0.000000017 10 6 -0.000000054 0.000000024 0.000000140 11 6 0.000000120 -0.000000359 -0.000001627 12 6 0.000000134 -0.000001383 0.000001329 13 6 -0.000000105 0.000000404 -0.000000026 14 6 -0.000000014 0.000001117 -0.000002848 15 6 0.000000344 -0.000001044 -0.000001815 16 6 0.000000189 -0.000000753 -0.000000478 17 6 -0.000000175 0.000001973 0.000000452 18 6 0.000000186 -0.000001145 -0.000001702 19 6 0.000000081 -0.000000495 -0.000000453 20 6 -0.000000273 0.000002357 0.000000233 21 6 0.000000196 -0.000001993 0.000003832 22 6 0.000000468 -0.000002834 -0.000001843 23 6 -0.000000123 0.000001084 -0.000000097 24 6 0.000000121 -0.000000437 -0.000001180 25 6 -0.000000109 0.000000259 0.000005010 26 6 0.000000142 -0.000001361 -0.000001323 27 6 -0.000000128 0.000001222 -0.000000694 28 6 0.000000104 -0.000000638 -0.000000918 29 6 -0.000000332 0.000001973 -0.000000478 30 6 -0.000000160 0.000001058 -0.000000575 31 6 -0.000000048 0.000001873 -0.000000351 32 1 0.000000264 -0.000001355 -0.000002148 33 1 0.000000093 -0.000001492 0.000001434 34 1 0.000000287 -0.000002489 0.000000863 35 1 -0.000000169 0.000002056 -0.000002439 36 1 -0.000000070 0.000001569 -0.000002914 37 1 0.000000073 0.000000721 -0.000004118 38 1 -0.000000239 0.000001528 0.000001784 39 1 -0.000000403 0.000002933 0.000000646 40 1 0.000000203 -0.000001462 -0.000000810 41 1 -0.000000465 0.000003565 0.000000528 42 1 0.000000244 -0.000003016 0.000003428 43 1 0.000000585 -0.000003821 -0.000001959 44 1 -0.000000403 0.000001222 0.000006072 45 1 0.000000401 -0.000002644 -0.000001616 46 1 -0.000000186 0.000001940 -0.000000631 47 1 0.000000228 -0.000001322 -0.000001101 48 1 -0.000000379 0.000003292 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006072 RMS 0.000001649 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 0.000000032 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 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.34285068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437104D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 -0.00000 -0.00000 2.77843 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65178 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87347 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 -0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 -0.00000 0.00000 0.00000 0.00000 2.08305 A40 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0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 -0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 0.00000 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-0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000533 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.530781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715090 2.562906 2 9 0 -3.569141 -1.141849 1.732334 3 9 0 -7.010480 -1.112010 -1.437587 4 8 0 -0.873474 0.289489 -1.258842 5 7 0 -2.130127 2.040758 0.730000 6 7 0 1.550124 -1.017933 0.230157 7 7 0 -1.822745 2.742845 -0.383090 8 7 0 -3.484022 3.761755 0.749973 9 7 0 8.660206 0.931351 -1.670399 10 6 0 -1.561186 -0.210111 -0.138952 11 6 0 -0.886817 -1.562569 0.256371 12 6 0 -1.437719 0.801626 1.025158 13 6 0 -3.038172 -0.457753 -0.476155 14 6 0 -0.805422 -2.514226 -0.940363 15 6 0 0.478302 -1.383678 0.866443 16 6 0 -3.968968 -0.907055 0.462184 17 6 0 -3.519364 -0.243110 -1.770072 18 6 0 2.652036 -0.968877 1.055488 19 6 0 -5.304217 -1.134325 0.171289 20 6 0 -4.851061 -0.457139 -2.113395 21 6 0 -3.121494 2.659989 1.389399 22 6 0 2.404127 -1.316547 2.361229 23 6 0 -5.722510 -0.899719 -1.130291 24 6 0 3.948656 -0.565589 0.491687 25 6 0 -2.664959 3.762536 -0.327620 26 6 0 5.114092 -0.524692 1.273137 27 6 0 4.032991 -0.209839 -0.863057 28 6 0 6.325905 -0.140982 0.723242 29 6 0 5.239860 0.175509 -1.424831 30 6 0 6.396312 0.212401 -0.632971 31 6 0 7.644051 0.608637 -1.204802 32 1 0 -1.527251 -2.012063 1.021204 33 1 0 -0.379661 1.026507 1.181793 34 1 0 -1.858842 0.401640 1.947316 35 1 0 -0.152165 -2.101217 -1.710356 36 1 0 -1.796930 -2.678430 -1.369950 37 1 0 -0.404175 -3.480236 -0.622993 38 1 0 -1.071863 1.244800 -1.315752 39 1 0 -2.815579 0.094629 -2.522325 40 1 0 -5.989145 -1.481663 0.935536 41 1 0 -5.210977 -0.287025 -3.121816 42 1 0 -3.534923 2.283590 2.314751 43 1 0 3.087245 -1.361491 3.197302 44 1 0 -2.679198 4.528667 -1.090810 45 1 0 5.081708 -0.795898 2.323064 46 1 0 3.134138 -0.239919 -1.468288 47 1 0 7.219936 -0.113593 1.336915 48 1 0 5.293085 0.448718 -2.473384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611328 4.273463 6.297538 0.000000 5 N 5.076337 3.633789 6.201308 2.932850 0.000000 6 N 2.562360 5.336549 8.722050 3.130543 4.811412 7 N 5.931134 4.755604 6.548623 2.772546 1.351436 8 N 7.156916 5.001761 6.401166 4.786118 2.189808 9 N 9.352731 12.862102 15.805060 9.564122 11.109635 10 C 3.861748 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090361 6.369595 2.392942 3.841108 12 C 3.672984 2.969874 6.386140 2.407760 1.449826 13 C 5.017740 2.372201 4.139038 2.420101 2.919232 14 C 3.916023 4.082262 6.380923 2.822566 5.029198 15 C 1.749974 4.146087 7.839911 3.023842 4.306887 16 C 5.229524 1.352136 3.591926 3.738413 3.484632 17 C 6.259467 3.616222 3.612953 2.746952 3.660108 18 C 2.538015 6.260277 9.979986 4.401003 5.659764 19 C 6.536646 2.333969 2.345274 4.868675 4.524175 20 C 7.405262 4.111178 2.355560 4.136292 4.661316 21 C 5.959683 3.843432 6.110977 4.205478 1.342037 22 C 1.712012 6.008823 10.154195 5.140714 5.872978 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641239 11.141065 5.200812 6.618265 25 C 7.073266 5.395734 6.623955 4.017293 2.090245 26 C 4.702504 8.717240 12.437773 6.551699 7.704235 27 C 4.977125 8.086848 11.095145 4.947664 6.751818 28 C 6.077596 9.996595 13.545155 7.479640 8.732955 29 C 6.294648 9.449954 12.317821 6.116650 7.901846 30 C 6.767110 10.331453 13.496057 7.297086 8.826140 31 C 8.191693 11.722911 14.757036 8.523674 10.066230 32 H 2.767189 2.330727 6.076310 3.305022 4.107750 33 H 3.271567 3.895850 7.443263 2.596872 2.072909 34 H 3.416564 2.313806 6.347289 3.356036 2.059651 35 H 4.384781 4.944515 6.934653 2.537642 5.198426 36 H 4.784288 3.889213 5.444203 3.110251 5.176055 37 H 3.821134 4.586135 7.065078 3.851672 5.940613 38 H 5.208576 4.606878 6.390350 0.977352 2.436919 39 H 6.469781 4.494315 4.497759 2.325108 3.851608 40 H 6.938148 2.570366 2.609881 5.841434 5.228930 41 H 8.360950 5.195106 2.599123 4.755730 5.454053 42 H 5.867170 3.474769 6.139188 4.881630 2.131632 43 H 2.446143 6.819225 11.113437 6.186295 6.699541 44 H 8.006448 6.396632 7.120217 4.610803 3.131536 45 H 4.433274 8.677893 12.667416 7.033656 7.911702 46 H 4.909587 7.482741 10.182081 4.047851 6.143814 47 H 6.775668 10.845176 14.532702 8.509038 9.614222 48 H 7.118503 9.937656 12.445339 6.287044 8.240166 6 7 8 9 10 6 N 0.000000 7 N 5.088788 0.000000 8 N 6.961196 2.254296 0.000000 9 N 7.613481 10.715919 12.702427 0.000000 10 C 3.235594 2.974553 4.501467 10.398323 0.000000 11 C 2.497197 4.452130 5.944539 10.053742 1.562113 12 C 3.587482 2.428938 3.609079 10.452317 1.547258 13 C 4.676017 3.424873 4.416608 11.840941 1.535096 14 C 3.026153 5.383520 7.029941 10.099657 2.553896 15 C 1.299011 4.887161 6.495310 8.873471 2.558826 16 C 5.525079 4.317700 4.702743 12.939230 2.577694 17 C 5.504631 3.703803 4.731894 12.236470 2.548745 18 C 1.377602 5.989161 7.753929 6.865817 4.444508 19 C 6.855581 5.240270 5.255434 14.236008 3.867907 20 C 6.839729 4.733344 5.278896 13.589646 3.844831 21 C 6.057637 2.198939 1.324455 12.294674 3.606645 22 C 2.315159 6.471198 7.940756 7.774676 4.816515 23 C 7.399729 5.388390 5.502324 14.508861 4.333005 24 C 2.454785 6.709697 8.604494 5.395753 5.557196 25 C 6.397728 1.323696 1.353540 11.750660 4.127448 26 C 3.746060 7.844717 9.621584 4.833155 6.830248 27 C 2.830683 6.575588 8.653376 4.833760 5.640846 28 C 4.880601 8.714409 10.557780 3.511179 7.934378 29 C 4.216331 7.586622 9.679724 3.511462 6.932274 30 C 5.073880 8.603400 10.589214 2.591980 7.984006 31 C 6.468446 9.739111 11.730188 1.163398 9.302837 32 H 3.329306 4.966740 6.102417 10.940415 2.143395 33 H 2.968066 2.734440 4.159940 9.479623 2.160924 34 H 4.072453 3.303534 3.919849 11.136374 2.194392 35 H 2.799443 5.293147 7.178366 9.319654 2.833890 36 H 4.064524 5.510425 6.986869 11.066728 2.768308 37 H 3.257312 6.387224 7.988550 10.135194 3.502384 38 H 3.792705 1.917764 4.052258 9.743571 1.934182 39 H 5.279518 3.546138 4.960098 11.537743 2.710505 40 H 7.586381 6.078168 5.814079 15.073719 4.730559 41 H 7.581717 5.306680 5.862231 14.000027 4.714273 42 H 6.411185 3.228129 2.153158 12.900819 4.016820 43 H 3.359274 7.332992 8.684389 7.746582 5.836452 44 H 7.099077 2.103221 2.150437 11.910444 4.961048 45 H 4.111161 8.216900 9.829473 5.633541 7.108636 46 H 2.449311 5.886020 8.045752 5.652446 4.879969 47 H 5.847180 9.637828 11.399015 3.494314 8.904808 48 H 4.844580 7.763207 9.919871 3.495028 7.270808 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906141 3.070788 0.000000 15 C 1.505901 2.910649 3.876273 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815515 4.490969 17 C 3.574597 3.638410 1.397082 3.634813 4.922746 18 C 3.676212 4.456646 5.914866 4.280834 2.221017 19 C 4.438925 4.407585 2.451916 4.835189 5.829489 20 C 4.749000 4.804779 2.442769 4.687729 6.175760 21 C 4.909942 2.534025 3.634219 6.128987 5.439049 22 C 3.914239 4.586014 6.197330 4.757746 2.438790 23 C 5.074064 5.089201 2.798017 5.178847 6.532322 24 C 4.942787 5.582732 7.054368 5.333780 3.585117 25 C 5.644429 3.478953 4.239362 6.575033 6.147307 26 C 6.174294 6.689307 8.338100 6.625592 4.732209 27 C 5.223745 5.875124 7.086078 5.359703 4.123698 28 C 7.366290 7.826462 9.445890 7.697772 5.979905 29 C 6.586618 7.140345 8.356245 6.634367 5.509396 30 C 7.548869 8.029235 9.459556 7.706748 6.310195 31 C 8.923277 9.353529 10.760019 9.011981 7.720579 32 H 1.094152 2.815115 2.634548 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149892 2.577700 34 H 2.768076 1.089821 2.828885 4.236822 3.133351 35 H 2.167457 4.190725 3.543058 1.090968 2.748135 36 H 2.172181 4.239854 2.696471 1.092976 3.443038 37 H 2.164179 4.703080 4.011846 1.093115 2.718960 38 H 3.222908 2.410418 2.733127 3.787108 3.751517 39 H 3.766641 3.870785 2.131077 3.653691 4.951645 40 H 5.147966 5.092830 3.427754 5.608579 6.468558 41 H 5.633606 5.711395 3.427791 5.397043 7.033971 42 H 5.103169 2.873593 3.943460 6.408196 5.626049 43 H 4.947997 5.465581 7.199427 5.796716 3.498568 44 H 6.490815 4.461998 5.036968 7.289445 6.982583 45 H 6.362570 6.836634 8.595488 6.947007 4.864009 46 H 4.570770 5.310740 6.255334 4.579445 3.716534 47 H 8.305814 8.711476 10.422785 8.680749 6.876343 48 H 7.048973 7.593948 8.615129 6.951329 6.139564 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647820 6.826177 0.000000 19 C 1.385338 2.783675 8.006943 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781765 4.309123 6.827431 4.543665 4.997745 22 C 6.662612 7.301210 1.373788 8.015461 8.567298 23 C 2.368743 2.386275 8.655370 1.387126 1.386288 24 C 7.925038 7.809664 1.470284 9.275870 9.177866 25 C 4.912160 4.342335 7.250495 5.585145 5.076780 26 C 9.127202 9.158436 2.511253 10.494135 10.525086 27 C 8.140867 7.606697 2.482739 9.439703 8.975014 28 C 10.326636 10.156591 3.780623 11.685509 11.535641 29 C 9.462309 8.776015 3.762770 10.744339 10.134153 30 C 10.482918 9.991052 4.273865 11.805206 11.364125 31 C 11.829555 11.210122 5.702428 13.137320 12.573354 32 H 2.737796 3.858617 4.307650 3.969666 4.826097 33 H 4.140003 4.492567 3.631625 5.471888 5.749164 34 H 2.893256 4.122137 4.798092 4.169421 5.116664 35 H 4.551256 3.846317 4.098247 5.569480 4.994503 36 H 3.348467 3.009594 5.347767 4.130465 3.848969 37 H 4.528424 4.636721 4.297051 5.490410 5.579894 38 H 4.023028 2.900094 4.938681 5.077829 4.220802 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657213 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401639 1.084155 42 H 3.714918 4.803148 7.102306 4.405335 5.371433 43 H 7.581392 8.341034 2.220567 8.923283 9.593646 44 H 5.798480 4.892558 7.953090 6.368131 5.533617 45 H 9.240669 9.541371 2.745902 10.611885 10.883787 46 H 7.390934 6.660343 2.670814 8.642570 8.014160 47 H 11.251058 11.180461 4.655795 12.619627 12.559125 48 H 9.810265 8.867498 4.630081 11.036445 10.190871 21 22 23 24 25 21 C 0.000000 22 C 6.876757 0.000000 23 C 5.077957 8.854756 0.000000 24 C 7.822868 2.538640 9.811926 0.000000 25 C 2.090978 7.663069 5.632897 7.946309 0.000000 26 C 8.830662 3.025704 11.106262 1.403772 9.025318 27 C 8.030949 3.778097 9.783514 1.403211 7.805702 28 C 9.876363 4.409681 12.213745 2.425948 9.857859 29 C 9.165412 4.960027 11.018912 2.426825 8.749674 30 C 10.033410 5.219239 12.179901 2.803774 9.736700 31 C 11.262100 6.624176 13.451604 4.232355 10.816294 32 H 4.950277 4.211312 4.844217 5.688429 6.038186 33 H 3.198282 3.824978 6.132056 4.663190 3.871274 34 H 2.646829 4.614802 5.108144 6.064768 4.137726 35 H 6.410498 4.871154 5.727898 4.901416 6.527610 36 H 6.153632 5.781462 4.316414 6.398558 6.582246 37 H 7.009701 4.633972 5.933052 5.355820 7.593164 38 H 3.677171 5.671261 5.124634 5.634710 3.139005 39 H 4.687883 7.286004 3.372942 7.434717 4.277027 40 H 5.057934 8.515097 2.162728 9.989798 6.336197 41 H 5.779437 9.439995 2.145514 9.850577 5.539737 42 H 1.081145 6.945176 5.175646 8.212511 3.150593 43 H 7.615068 1.080595 9.826142 2.948870 8.471633 44 H 3.136721 8.480761 6.223397 8.507890 1.081489 45 H 8.950274 2.727997 11.343173 2.165823 9.371034 46 H 7.463831 4.044409 8.887620 2.147325 7.137947 47 H 10.707039 5.068366 13.198940 3.408810 10.747381 48 H 9.519241 5.902179 11.178797 3.409979 8.883476 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452916 2.452783 1.428582 32 H 6.810519 6.141233 8.078476 7.520795 8.394486 33 H 5.709281 5.018114 6.821870 6.252816 7.061866 34 H 7.066429 6.556356 8.293544 7.862193 8.651085 35 H 6.254608 4.670199 7.192379 5.859944 7.028239 36 H 7.706277 6.351288 8.763591 7.593708 8.719476 37 H 6.540781 5.517388 7.632623 6.772189 7.738365 38 H 6.935379 5.327330 7.797747 6.402588 7.570052 39 H 8.812988 7.053282 9.703398 8.130260 9.404385 40 H 11.149512 10.261368 12.389630 11.593451 12.598794 41 H 11.224043 9.516244 12.161638 10.597815 11.881622 42 H 9.152971 8.578402 10.278491 9.768588 10.564484 43 H 2.917320 4.325188 4.254354 5.325433 5.300760 44 H 9.584365 8.219416 10.304770 9.042844 10.060053 45 H 1.084873 3.405090 2.129876 3.874966 3.388657 46 H 3.393629 1.084041 3.872979 2.146750 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794690 0.000000 33 H 8.381552 3.252024 0.000000 34 H 10.014174 2.606453 1.778893 0.000000 35 H 8.269213 3.059449 4.266021 4.749274 0.000000 36 H 9.998210 2.496876 4.716630 4.527131 1.776036 37 H 9.046067 2.473908 4.854749 4.877654 1.774137 38 H 8.739804 4.034340 2.600870 3.460906 3.492476 39 H 10.554806 4.319090 4.530185 4.581190 3.546097 40 H 13.957594 4.494125 6.149623 4.650799 6.438550 41 H 13.028004 5.806049 6.602123 6.116140 5.556535 42 H 11.839011 4.914941 3.580437 2.546761 6.846245 43 H 6.635089 5.143171 4.667360 5.397672 5.926725 44 H 11.043057 6.969127 4.766310 5.189947 7.122155 45 H 4.580847 6.844869 5.869431 7.053121 6.735411 46 H 4.596606 5.573743 4.579689 6.083404 3.784550 47 H 2.676158 8.956402 7.686207 9.113850 8.220972 48 H 2.676176 8.048886 6.773050 8.408024 6.060951 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822001 0.000000 39 H 3.171036 4.711899 2.412314 0.000000 40 H 4.931752 6.133123 6.056530 4.951063 0.000000 41 H 4.521456 6.288566 4.768713 2.498596 4.300559 42 H 6.420224 7.187045 4.508470 5.357827 4.701337 43 H 6.815370 5.592293 6.667727 8.347319 9.354724 44 H 7.266262 8.338892 3.663046 4.661386 7.154431 45 H 8.031061 6.780843 7.434505 9.307952 11.178519 46 H 5.501949 4.871739 4.462971 6.051615 9.516018 47 H 9.757529 8.561693 8.811119 10.754006 13.285802 48 H 7.827192 7.163755 6.518161 8.116538 11.943023 41 42 43 44 45 41 H 0.000000 42 H 6.242874 0.000000 43 H 10.485524 7.610428 0.000000 44 H 5.807390 4.167791 9.291595 0.000000 45 H 11.655258 9.150391 2.249905 10.011853 0.000000 46 H 8.507486 8.071918 4.798734 7.528398 4.298429 47 H 13.207496 11.062082 4.700790 11.199879 2.451540 48 H 10.549744 10.209149 6.348170 9.061721 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741153 0.0623078 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3377440595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 555. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1470 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 555. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1451 726. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003525 -0.000002231 2 9 0.000000317 -0.000002313 -0.000000822 3 9 -0.000000070 0.000001402 -0.000000162 4 8 -0.000000147 0.000001352 0.000000475 5 7 -0.000000056 -0.000001331 0.000002837 6 7 0.000000369 -0.000000337 -0.000001599 7 7 0.000000290 0.000000513 0.000003830 8 7 0.000000176 -0.000000806 0.000005475 9 7 -0.000000121 0.000002486 -0.000000151 10 6 0.000000039 0.000000336 0.000000035 11 6 0.000000067 -0.000000438 -0.000001521 12 6 0.000000099 -0.000001196 0.000001319 13 6 -0.000000160 0.000000370 -0.000000060 14 6 0.000000017 0.000000993 -0.000002996 15 6 -0.000000004 -0.000000813 -0.000001365 16 6 -0.000000068 -0.000000873 -0.000000291 17 6 -0.000000356 0.000001980 0.000000242 18 6 -0.000000015 -0.000001505 -0.000001443 19 6 0.000000360 -0.000000494 -0.000000242 20 6 -0.000000283 0.000002336 0.000000333 21 6 -0.000000110 -0.000001727 0.000003719 22 6 0.000000405 -0.000002455 -0.000001676 23 6 -0.000000275 0.000001150 -0.000000411 24 6 0.000000162 -0.000000427 -0.000001180 25 6 -0.000000757 -0.000000147 0.000005215 26 6 0.000000493 -0.000001315 -0.000001140 27 6 -0.000000122 0.000001309 -0.000000992 28 6 0.000000173 -0.000000627 -0.000000923 29 6 -0.000000087 0.000001997 -0.000000427 30 6 -0.000000031 0.000001106 -0.000000778 31 6 -0.000000733 0.000001693 0.000000033 32 1 0.000000262 -0.000001309 -0.000002180 33 1 0.000000133 -0.000001497 0.000001469 34 1 0.000000273 -0.000002522 0.000000862 35 1 -0.000000137 0.000002098 -0.000002453 36 1 -0.000000048 0.000001619 -0.000002866 37 1 0.000000034 0.000000751 -0.000004069 38 1 -0.000000242 0.000001580 0.000001860 39 1 -0.000000347 0.000002947 0.000000718 40 1 0.000000151 -0.000001484 -0.000000829 41 1 -0.000000497 0.000003567 0.000000530 42 1 0.000000209 -0.000003066 0.000003440 43 1 0.000000494 -0.000003750 -0.000002112 44 1 -0.000000325 0.000001120 0.000006120 45 1 0.000000371 -0.000002605 -0.000001698 46 1 -0.000000197 0.000001921 -0.000000648 47 1 0.000000173 -0.000001321 -0.000001120 48 1 -0.000000427 0.000003255 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006120 RMS 0.000001655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000081 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= -5.59D-11 DEPred=-1.53D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.02792323D-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: 0.38401 0.61599 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 -0.00000 0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D117 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.894806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715062 2.562903 2 9 0 -3.569144 -1.141880 1.732320 3 9 0 -7.010474 -1.112020 -1.437611 4 8 0 -0.873477 0.289515 -1.258829 5 7 0 -2.130148 2.040754 0.730028 6 7 0 1.550129 -1.017931 0.230148 7 7 0 -1.822758 2.742858 -0.383050 8 7 0 -3.484045 3.761749 0.750017 9 7 0 8.660228 0.931287 -1.670417 10 6 0 -1.561190 -0.210101 -0.138947 11 6 0 -0.886814 -1.562560 0.256364 12 6 0 -1.437734 0.801623 1.025175 13 6 0 -3.038174 -0.457750 -0.476158 14 6 0 -0.805413 -2.514205 -0.940379 15 6 0 0.478305 -1.383666 0.866437 16 6 0 -3.968969 -0.907071 0.462172 17 6 0 -3.519363 -0.243091 -1.770073 18 6 0 2.652038 -0.968864 1.055482 19 6 0 -5.304215 -1.134346 0.171270 20 6 0 -4.851058 -0.457123 -2.113403 21 6 0 -3.121520 2.659974 1.389429 22 6 0 2.404126 -1.316516 2.361227 23 6 0 -5.722506 -0.899724 -1.130309 24 6 0 3.948661 -0.565587 0.491680 25 6 0 -2.664977 3.762545 -0.327572 26 6 0 5.114082 -0.524616 1.273149 27 6 0 4.033017 -0.209925 -0.863086 28 6 0 6.325899 -0.140923 0.723253 29 6 0 5.239890 0.175407 -1.424863 30 6 0 6.396327 0.212370 -0.632983 31 6 0 7.644069 0.608588 -1.204817 32 1 0 -1.527245 -2.012063 1.021193 33 1 0 -0.379679 1.026509 1.181819 34 1 0 -1.858861 0.401624 1.947326 35 1 0 -0.152156 -2.101187 -1.710367 36 1 0 -1.796920 -2.678408 -1.369969 37 1 0 -0.404164 -3.480218 -0.623017 38 1 0 -1.071866 1.244826 -1.315727 39 1 0 -2.815577 0.094664 -2.522319 40 1 0 -5.989144 -1.481700 0.935509 41 1 0 -5.210972 -0.286998 -3.121823 42 1 0 -3.534955 2.283561 2.314773 43 1 0 3.087242 -1.361454 3.197301 44 1 0 -2.679213 4.528686 -1.090752 45 1 0 5.081681 -0.795747 2.323096 46 1 0 3.134177 -0.240059 -1.468333 47 1 0 7.219918 -0.113476 1.336942 48 1 0 5.293130 0.448546 -2.473433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076314 3.633794 6.201309 2.932851 0.000000 6 N 2.562360 5.336556 8.722052 3.130548 4.811431 7 N 5.931107 4.755612 6.548632 2.772547 1.351436 8 N 7.156892 5.001774 6.401175 4.786120 2.189809 9 N 9.352730 12.862121 15.805069 9.564141 11.109692 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672964 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916032 4.082254 6.380920 2.822567 5.029198 15 C 1.749974 4.146089 7.839913 3.023839 4.306888 16 C 5.229521 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260283 9.979987 4.401001 5.659772 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661314 21 C 5.959662 3.843441 6.110978 4.205479 1.342037 22 C 1.712012 6.008825 10.154195 5.140702 5.872965 23 C 7.497745 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641249 11.141068 5.200817 6.618288 25 C 7.073240 5.395744 6.623965 4.017294 2.090244 26 C 4.702503 8.717239 12.437770 6.551685 7.704217 27 C 4.977127 8.086873 11.095159 4.947700 6.751901 28 C 6.077595 9.996599 13.545154 7.479634 8.732954 29 C 6.294649 9.449980 12.317835 6.116686 7.901932 30 C 6.767109 10.331469 13.496064 7.297100 8.826185 31 C 8.191692 11.722929 14.757043 8.523692 10.066283 32 H 2.767191 2.330723 6.076314 3.305022 4.107749 33 H 3.271539 3.895850 7.443262 2.596875 2.072908 34 H 3.416549 2.313806 6.347286 3.356036 2.059651 35 H 4.384787 4.944509 6.934650 2.537646 5.198429 36 H 4.784297 3.889201 5.444198 3.110251 5.176052 37 H 3.821153 4.586124 7.065073 3.851674 5.940613 38 H 5.208555 4.606881 6.390355 0.977352 2.436919 39 H 6.469775 4.494314 4.497759 2.325109 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228935 41 H 8.360949 5.195106 2.599123 4.755731 5.454051 42 H 5.867152 3.474776 6.139184 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186282 6.699523 44 H 8.006420 6.396642 7.120232 4.610803 3.131536 45 H 4.433272 8.677879 12.667405 7.033625 7.911642 46 H 4.909590 7.482778 10.182102 4.047916 6.143941 47 H 6.775666 10.845173 14.532697 8.509022 9.614196 48 H 7.118505 9.937692 12.445360 6.287098 8.240288 6 7 8 9 10 6 N 0.000000 7 N 5.088803 0.000000 8 N 6.961215 2.254297 0.000000 9 N 7.613482 10.715974 12.702495 0.000000 10 C 3.235602 2.974554 4.501469 10.398343 0.000000 11 C 2.497197 4.452131 5.944542 10.053743 1.562114 12 C 3.587502 2.428937 3.609079 10.452362 1.547258 13 C 4.676023 3.424878 4.416614 11.840957 1.535096 14 C 3.026144 5.383523 7.029944 10.099640 2.553896 15 C 1.299012 4.887158 6.495311 8.873471 2.558826 16 C 5.525085 4.317708 4.702753 12.939246 2.577695 17 C 5.504635 3.703807 4.731897 12.236483 2.548745 18 C 1.377602 5.989162 7.753936 6.865817 4.444510 19 C 6.855585 5.240279 5.255446 14.236022 3.867907 20 C 6.839731 4.733350 5.278900 13.589656 3.844831 21 C 6.057658 2.198939 1.324455 12.294739 3.606646 22 C 2.315159 6.471177 7.940739 7.774675 4.816509 23 C 7.399732 5.388398 5.502333 14.508872 4.333005 24 C 2.454786 6.709713 8.604516 5.395753 5.557205 25 C 6.397743 1.323696 1.353540 11.750724 4.127450 26 C 3.746061 7.844688 9.621558 4.833155 6.830241 27 C 2.830684 6.575672 8.653469 4.833759 5.640880 28 C 4.880602 8.714397 10.557773 3.511179 7.934377 29 C 4.216333 7.586711 9.679825 3.511461 6.932308 30 C 5.073881 8.603441 10.589265 2.591980 7.984023 31 C 6.468447 9.739160 11.730249 1.163398 9.302856 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968092 2.734437 4.159938 9.479675 2.160925 34 H 4.072474 3.303534 3.919849 11.136419 2.194391 35 H 2.799432 5.293152 7.178370 9.319636 2.833892 36 H 4.064516 5.510427 6.986870 11.066712 2.768306 37 H 3.257301 6.387227 7.988553 10.135167 3.502384 38 H 3.792711 1.917765 4.052259 9.743601 1.934183 39 H 5.279520 3.546138 4.960096 11.537754 2.710504 40 H 7.586385 6.078178 5.814093 15.073733 4.730559 41 H 7.581719 5.306684 5.862233 14.000035 4.714273 42 H 6.411207 3.228129 2.153158 12.900885 4.016820 43 H 3.359274 7.332966 8.684366 7.746580 5.836444 44 H 7.099089 2.103221 2.150437 11.910508 4.961050 45 H 4.111162 8.216826 9.829395 5.633541 7.108613 46 H 2.449312 5.886157 8.045894 5.652444 4.880024 47 H 5.847182 9.637791 11.398977 3.494314 8.904798 48 H 4.844581 7.763340 9.920018 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456656 5.914868 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835183 5.829490 20 C 4.749002 4.804778 2.442769 4.687730 6.175761 21 C 4.909944 2.534026 3.634221 6.128987 5.439052 22 C 3.914240 4.586005 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582754 7.054375 5.333773 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689297 8.338094 6.625601 4.732210 27 C 5.223746 5.875192 7.086104 5.359673 4.123700 28 C 7.366292 7.826465 9.445889 7.697776 5.979905 29 C 6.586619 7.140413 8.356271 6.634338 5.509398 30 C 7.548870 8.029272 9.459569 7.706735 6.310196 31 C 8.923278 9.353571 10.760034 9.011966 7.720580 32 H 1.094152 2.815113 2.634551 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543058 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766644 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943459 6.408195 5.626054 43 H 4.947997 5.465569 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836590 8.595470 6.947031 4.864009 46 H 4.570771 5.310843 6.255374 4.579394 3.716536 47 H 8.305816 8.711460 10.422777 8.680762 6.876344 48 H 7.048975 7.594041 8.615167 6.951287 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826177 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781770 4.309120 6.827442 4.543670 4.997743 22 C 6.662612 7.301206 1.373788 8.015462 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925046 7.809668 1.470285 9.275876 9.177869 25 C 4.912169 4.342338 7.250497 5.585156 5.076785 26 C 9.127199 9.158429 2.511253 10.494133 10.525079 27 C 8.140890 7.606718 2.482739 9.439722 8.975031 28 C 10.326637 10.156588 3.780623 11.685509 11.535639 29 C 9.462333 8.776037 3.762771 10.744359 10.134171 30 C 10.482932 9.991062 4.273865 11.805217 11.364133 31 C 11.829570 11.210133 5.702428 13.137333 12.573364 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631636 5.471888 5.749163 34 H 2.893254 4.122133 4.798107 4.169418 5.116660 35 H 4.551252 3.846319 4.098242 5.569475 4.994503 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297049 5.490401 5.579894 38 H 4.023032 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657217 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714920 4.803143 7.102321 4.405335 5.371426 43 H 7.581392 8.341029 2.220567 8.923284 9.593643 44 H 5.798491 4.892564 7.953088 6.368145 5.533627 45 H 9.240654 9.541353 2.745902 10.611873 10.883772 46 H 7.390969 6.660379 2.670815 8.642598 8.014187 47 H 11.251053 11.180451 4.655795 12.619622 12.559117 48 H 9.810298 8.867531 4.630082 11.036473 10.190899 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077958 8.854756 0.000000 24 C 7.822894 2.538639 9.811931 0.000000 25 C 2.090977 7.663048 5.632906 7.946327 0.000000 26 C 8.830644 3.025703 11.106258 1.403773 9.025287 27 C 8.031036 3.778098 9.783530 1.403212 7.805793 28 C 9.876363 4.409680 12.213744 2.425948 9.857846 29 C 9.165506 4.960027 11.018930 2.426825 8.749773 30 C 10.033460 5.219238 12.179910 2.803774 9.736747 31 C 11.262159 6.624175 13.451614 4.232355 10.816351 32 H 4.950278 4.211313 4.844221 5.688429 6.038187 33 H 3.198281 3.824963 6.132056 4.663217 3.871271 34 H 2.646829 4.614800 5.108141 6.064793 4.137726 35 H 6.410501 4.871157 5.727895 4.901407 6.527614 36 H 6.153630 5.781467 4.316408 6.398551 6.582248 37 H 7.009702 4.633984 5.933048 5.355811 7.593166 38 H 3.677172 5.671242 5.124639 5.634715 3.139006 39 H 4.687877 7.285998 3.372942 7.434719 4.277026 40 H 5.057941 8.515100 2.162728 9.989805 6.336210 41 H 5.779433 9.439993 2.145514 9.850579 5.539741 42 H 1.081145 6.945171 5.175642 8.212540 3.150593 43 H 7.615052 1.080595 9.826142 2.948870 8.471606 44 H 3.136721 8.480736 6.223410 8.507903 1.081489 45 H 8.950210 2.727994 11.343160 2.165823 9.370953 46 H 7.463963 4.044411 8.887646 2.147325 7.138092 47 H 10.707013 5.068364 13.198934 3.408810 10.747338 48 H 9.519373 5.902180 11.178822 3.409979 8.883624 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709268 5.018196 6.821873 6.252897 7.061911 34 H 7.066425 6.556419 8.293551 7.862258 8.651123 35 H 6.254615 4.670164 7.192381 5.859911 7.028224 36 H 7.706286 6.351260 8.763595 7.593680 8.719463 37 H 6.540800 5.517339 7.632632 6.772141 7.738345 38 H 6.935356 5.327384 7.797735 6.402643 7.570073 39 H 8.812978 7.053302 9.703392 8.130282 9.404394 40 H 11.149512 10.261387 12.389633 11.593471 12.598806 41 H 11.224036 9.516258 12.161634 10.597831 11.881628 42 H 9.152959 8.578488 10.278496 9.768679 10.564537 43 H 2.917316 4.325188 4.254351 5.325433 5.300758 44 H 9.584327 8.219507 10.304751 9.042945 10.060097 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381601 3.252019 0.000000 34 H 10.014216 2.606449 1.778893 0.000000 35 H 8.269196 3.059450 4.266027 4.749276 0.000000 36 H 9.998195 2.496877 4.716630 4.527127 1.776036 37 H 9.046042 2.473906 4.854752 4.877653 1.774137 38 H 8.739831 4.034339 2.600869 3.460905 3.492480 39 H 10.554816 4.319095 4.530185 4.581186 3.546102 40 H 13.957607 4.494126 6.149624 4.650798 6.438544 41 H 13.028012 5.806056 6.602123 6.116137 5.556538 42 H 11.839072 4.914940 3.580437 2.546762 6.846247 43 H 6.635087 5.143173 4.667341 5.397667 5.926729 44 H 11.043113 6.969128 4.766307 5.189946 7.122160 45 H 4.580847 6.844872 5.869377 7.053086 6.735433 46 H 4.596605 5.573741 4.579812 6.083494 3.784490 47 H 2.676157 8.956404 7.686189 9.113842 8.220983 48 H 2.676175 8.048883 6.773158 8.408108 6.060904 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711904 2.412316 0.000000 40 H 4.931741 6.133113 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768717 2.498597 4.300559 42 H 6.420219 7.187044 4.508470 5.357820 4.701341 43 H 6.815377 5.592308 6.667706 8.347312 9.354728 44 H 7.266265 8.338894 3.663047 4.661388 7.154447 45 H 8.031083 6.780889 7.434455 9.307930 11.178510 46 H 5.501903 4.871657 4.463068 6.051653 9.516044 47 H 9.757541 8.561718 8.811091 10.753994 13.285800 48 H 7.827151 7.163685 6.518246 8.116573 11.943050 41 42 43 44 45 41 H 0.000000 42 H 6.242866 0.000000 43 H 10.485521 7.610419 0.000000 44 H 5.807398 4.167790 9.291563 0.000000 45 H 11.655242 9.150334 2.249899 10.011764 0.000000 46 H 8.507511 8.072042 4.798736 7.528545 4.298429 47 H 13.207487 11.062062 4.700786 11.199828 2.451540 48 H 10.549768 10.209274 6.348170 9.061877 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367691283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003052 -0.000002122 2 9 0.000000329 -0.000002341 -0.000000719 3 9 -0.000000102 0.000001415 -0.000000189 4 8 -0.000000193 0.000001477 0.000000599 5 7 0.000000101 -0.000001089 0.000002931 6 7 0.000000172 -0.000000154 -0.000001512 7 7 -0.000000235 0.000000381 0.000003686 8 7 -0.000000011 -0.000001166 0.000005114 9 7 -0.000000289 0.000002465 -0.000000034 10 6 0.000000025 0.000000072 0.000000054 11 6 0.000000103 -0.000000394 -0.000001742 12 6 0.000000101 -0.000001348 0.000001291 13 6 0.000000041 0.000000439 0.000000047 14 6 -0.000000039 0.000001076 -0.000002848 15 6 0.000000060 -0.000001166 -0.000001537 16 6 0.000000029 -0.000000815 -0.000000338 17 6 -0.000000337 0.000001993 0.000000223 18 6 0.000000248 -0.000001210 -0.000001216 19 6 0.000000026 -0.000000479 -0.000000571 20 6 -0.000000339 0.000002319 0.000000332 21 6 0.000000004 -0.000001783 0.000003880 22 6 0.000000369 -0.000002870 -0.000001917 23 6 -0.000000095 0.000001095 -0.000000136 24 6 0.000000079 -0.000000445 -0.000001159 25 6 -0.000000271 0.000000310 0.000005287 26 6 0.000000277 -0.000001345 -0.000001299 27 6 -0.000000102 0.000001256 -0.000000784 28 6 0.000000117 -0.000000586 -0.000001151 29 6 -0.000000086 0.000002013 -0.000000399 30 6 -0.000000062 0.000001066 -0.000000568 31 6 -0.000000357 0.000001771 -0.000000225 32 1 0.000000234 -0.000001362 -0.000002111 33 1 0.000000163 -0.000001503 0.000001433 34 1 0.000000248 -0.000002539 0.000000932 35 1 -0.000000140 0.000002092 -0.000002462 36 1 -0.000000092 0.000001575 -0.000002917 37 1 0.000000078 0.000000721 -0.000004102 38 1 -0.000000283 0.000001556 0.000001829 39 1 -0.000000365 0.000002951 0.000000650 40 1 0.000000228 -0.000001461 -0.000000810 41 1 -0.000000436 0.000003565 0.000000563 42 1 0.000000225 -0.000003068 0.000003496 43 1 0.000000505 -0.000003813 -0.000002085 44 1 -0.000000376 0.000001156 0.000006114 45 1 0.000000369 -0.000002655 -0.000001621 46 1 -0.000000249 0.000001940 -0.000000667 47 1 0.000000176 -0.000001336 -0.000001113 48 1 -0.000000411 0.000003277 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006114 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000035 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= 4.27D-11 DEPred=-2.89D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.40882935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56068 0.43932 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 0.00000 0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 -0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 -0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 -0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 -0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 -0.00000 0.00000 0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 0.00000 0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 -0.00000 0.00000 -0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 0.00000 1.87153 A21 1.94721 -0.00000 -0.00000 0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 -0.00000 0.00000 1.89193 A23 1.87696 0.00000 -0.00000 0.00000 0.00000 1.87696 A24 1.89612 0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 -0.00000 0.00000 -0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 0.00000 -0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 0.00000 -0.00000 0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 -0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 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1.92710 A55 2.14406 0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A57 1.92313 0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 -0.00000 -0.00000 0.00000 0.00000 2.10534 A59 2.25472 -0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 -0.00000 0.00000 0.00000 2.08493 A62 2.12923 0.00000 -0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 0.00000 -0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 -0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 -0.00000 -0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 -0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 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0.00592 D25 -3.14031 0.00000 -0.00000 0.00000 -0.00000 -3.14031 D26 0.00685 -0.00000 -0.00000 0.00000 0.00000 0.00685 D27 3.14126 -0.00000 -0.00000 0.00000 0.00000 3.14126 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13823 -0.00000 -0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00000 -0.00000 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00000 -0.00000 1.24704 D32 -2.98836 0.00000 0.00000 -0.00000 -0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 -0.00000 -0.00000 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00000 -0.00000 -0.82308 D35 1.22471 0.00000 0.00000 -0.00000 -0.00000 1.22471 D36 1.17225 0.00000 0.00000 -0.00000 -0.00000 1.17225 D37 -2.93994 0.00000 0.00000 -0.00000 -0.00000 -2.93994 D38 -0.89216 0.00000 0.00000 -0.00000 -0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 -0.00000 -0.00000 1.15758 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92705 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14084 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11637 0.00000 0.00002 0.00000 0.00003 -3.11634 D90 0.02559 0.00000 0.00003 0.00000 0.00003 0.02562 D91 0.02447 0.00000 0.00003 0.00001 0.00003 0.02450 D92 -3.11676 0.00000 0.00003 0.00000 0.00003 -3.11673 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 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-0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.821681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715059 2.562908 2 9 0 -3.569144 -1.141876 1.732322 3 9 0 -7.010473 -1.112025 -1.437610 4 8 0 -0.873476 0.289510 -1.258829 5 7 0 -2.130147 2.040757 0.730021 6 7 0 1.550128 -1.017930 0.230153 7 7 0 -1.822755 2.742857 -0.383058 8 7 0 -3.484044 3.761752 0.750002 9 7 0 8.660222 0.931295 -1.670419 10 6 0 -1.561190 -0.210102 -0.138947 11 6 0 -0.886814 -1.562560 0.256369 12 6 0 -1.437735 0.801625 1.025173 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805414 -2.514209 -0.940370 15 6 0 0.478304 -1.383665 0.866442 16 6 0 -3.968969 -0.907071 0.462174 17 6 0 -3.519362 -0.243096 -1.770073 18 6 0 2.652038 -0.968864 1.055486 19 6 0 -5.304215 -1.134347 0.171271 20 6 0 -4.851056 -0.457130 -2.113403 21 6 0 -3.121521 2.659979 1.389418 22 6 0 2.404127 -1.316514 2.361231 23 6 0 -5.722505 -0.899728 -1.130308 24 6 0 3.948661 -0.565587 0.491682 25 6 0 -2.664973 3.762544 -0.327584 26 6 0 5.114089 -0.524649 1.273142 27 6 0 4.033008 -0.209891 -0.863076 28 6 0 6.325905 -0.140954 0.723244 29 6 0 5.239880 0.175443 -1.424853 30 6 0 6.396324 0.212374 -0.632983 31 6 0 7.644065 0.608594 -1.204818 32 1 0 -1.527246 -2.012060 1.021200 33 1 0 -0.379679 1.026511 1.181817 34 1 0 -1.858862 0.401629 1.947325 35 1 0 -0.152156 -2.101194 -1.710360 36 1 0 -1.796920 -2.678413 -1.369960 37 1 0 -0.404165 -3.480220 -0.623005 38 1 0 -1.071864 1.244822 -1.315730 39 1 0 -2.815576 0.094657 -2.522320 40 1 0 -5.989144 -1.481699 0.935511 41 1 0 -5.210970 -0.287007 -3.121824 42 1 0 -3.534958 2.283568 2.314762 43 1 0 3.087243 -1.361448 3.197305 44 1 0 -2.679206 4.528683 -1.090767 45 1 0 5.081696 -0.795810 2.323081 46 1 0 3.134162 -0.240001 -1.468315 47 1 0 7.219930 -0.113533 1.336925 48 1 0 5.293114 0.448608 -2.473417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611316 4.273463 6.297539 0.000000 5 N 5.076317 3.633796 6.201310 2.932851 0.000000 6 N 2.562360 5.336556 8.722051 3.130547 4.811430 7 N 5.931110 4.755614 6.548635 2.772547 1.351436 8 N 7.156896 5.001776 6.401176 4.786119 2.189809 9 N 9.352730 12.862119 15.805064 9.564136 11.109684 10 C 3.861740 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392942 3.841108 12 C 3.672967 2.969876 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139037 2.420101 2.919233 14 C 3.916031 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023839 4.306888 16 C 5.229523 1.352136 3.591926 3.738413 3.484637 17 C 6.259465 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260284 9.979987 4.401001 5.659773 19 C 6.536647 2.333969 2.345274 4.868676 4.524179 20 C 7.405262 4.111178 2.355560 4.136293 4.661314 21 C 5.959667 3.843442 6.110978 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140703 5.872967 23 C 7.497746 3.590300 1.341031 4.994386 5.001232 24 C 3.979155 7.641249 11.141067 5.200816 6.618288 25 C 7.073243 5.395747 6.623969 4.017293 2.090244 26 C 4.702504 8.717245 12.437773 6.551692 7.704235 27 C 4.977126 8.086866 11.095152 4.947687 6.751877 28 C 6.077595 9.996603 13.545156 7.479639 8.732967 29 C 6.294649 9.449974 12.317828 6.116674 7.901910 30 C 6.767109 10.331467 13.496061 7.297097 8.826180 31 C 8.191692 11.722927 14.757039 8.523687 10.066276 32 H 2.767191 2.330722 6.076314 3.305023 4.107749 33 H 3.271541 3.895850 7.443263 2.596875 2.072908 34 H 3.416553 2.313806 6.347285 3.356037 2.059651 35 H 4.384786 4.944508 6.934649 2.537646 5.198429 36 H 4.784296 3.889200 5.444197 3.110252 5.176052 37 H 3.821151 4.586122 7.065071 3.851674 5.940613 38 H 5.208556 4.606881 6.390356 0.977352 2.436918 39 H 6.469777 4.494314 4.497759 2.325108 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228936 41 H 8.360951 5.195107 2.599123 4.755731 5.454051 42 H 5.867158 3.474777 6.139182 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186282 6.699525 44 H 8.006422 6.396645 7.120236 4.610802 3.131536 45 H 4.433273 8.677891 12.667412 7.033638 7.911676 46 H 4.909589 7.482765 10.182091 4.047891 6.143898 47 H 6.775667 10.845181 14.532701 8.509031 9.614220 48 H 7.118504 9.937681 12.445349 6.287079 8.240251 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961214 2.254297 0.000000 9 N 7.613481 10.715963 12.702485 0.000000 10 C 3.235602 2.974555 4.501469 10.398339 0.000000 11 C 2.497197 4.452131 5.944542 10.053742 1.562114 12 C 3.587501 2.428937 3.609079 10.452357 1.547258 13 C 4.676022 3.424880 4.416613 11.840953 1.535097 14 C 3.026144 5.383523 7.029943 10.099640 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525084 4.317711 4.702755 12.939243 2.577695 17 C 5.504635 3.703809 4.731895 12.236478 2.548745 18 C 1.377602 5.989161 7.753938 6.865816 4.444511 19 C 6.855585 5.240282 5.255448 14.236018 3.867907 20 C 6.839731 4.733353 5.278899 13.589651 3.844831 21 C 6.057658 2.198939 1.324455 12.294732 3.606646 22 C 2.315159 6.471178 7.940743 7.774675 4.816510 23 C 7.399731 5.388401 5.502333 14.508867 4.333005 24 C 2.454786 6.709710 8.604516 5.395752 5.557204 25 C 6.397741 1.323696 1.353540 11.750712 4.127450 26 C 3.746061 7.844705 9.621580 4.833155 6.830247 27 C 2.830683 6.575644 8.653441 4.833759 5.640870 28 C 4.880601 8.714409 10.557790 3.511179 7.934382 29 C 4.216332 7.586683 9.679797 3.511461 6.932298 30 C 5.073880 8.603433 10.589259 2.591980 7.984020 31 C 6.468446 9.739150 11.730241 1.163398 9.302853 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968091 2.734437 4.159938 9.479670 2.160925 34 H 4.072474 3.303534 3.919850 11.136416 2.194391 35 H 2.799432 5.293152 7.178370 9.319635 2.833892 36 H 4.064517 5.510427 6.986869 11.066711 2.768306 37 H 3.257301 6.387227 7.988552 10.135169 3.502384 38 H 3.792710 1.917765 4.052258 9.743594 1.934182 39 H 5.279520 3.546139 4.960093 11.537749 2.710504 40 H 7.586385 6.078182 5.814096 15.073730 4.730559 41 H 7.581718 5.306687 5.862232 14.000030 4.714273 42 H 6.411208 3.228129 2.153158 12.900881 4.016819 43 H 3.359273 7.332966 8.684370 7.746580 5.836445 44 H 7.099086 2.103221 2.150437 11.910493 4.961049 45 H 4.111162 8.216860 9.829437 5.633541 7.108625 46 H 2.449312 5.886106 8.045844 5.652444 4.880004 47 H 5.847181 9.637814 11.399007 3.494313 8.904807 48 H 4.844581 7.763296 9.919972 3.495027 7.270841 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175762 21 C 4.909944 2.534026 3.634220 6.128987 5.439053 22 C 3.914240 4.586008 6.197328 4.757751 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582754 7.054374 5.333772 3.585118 25 C 5.644430 3.478952 4.239369 6.575036 6.147305 26 C 6.174295 6.689311 8.338099 6.625594 4.732210 27 C 5.223745 5.875174 7.086095 5.359681 4.123699 28 C 7.366291 7.826475 9.445892 7.697770 5.979905 29 C 6.586619 7.140397 8.356263 6.634345 5.509397 30 C 7.548869 8.029270 9.459566 7.706735 6.310196 31 C 8.923277 9.353567 10.760031 9.011966 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795877 1.092974 3.466916 4.149895 2.577701 34 H 2.768076 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733132 3.787110 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943457 6.408195 5.626055 43 H 4.947997 5.465571 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036977 7.289448 6.982578 45 H 6.362571 6.836617 8.595480 6.947018 4.864009 46 H 4.570770 5.310810 6.255358 4.579411 3.716535 47 H 8.305816 8.711479 10.422784 8.680752 6.876344 48 H 7.048974 7.594015 8.615154 6.951299 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781771 4.309119 6.827444 4.543670 4.997741 22 C 6.662613 7.301207 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925045 7.809667 1.470285 9.275876 9.177868 25 C 4.912171 4.342339 7.250497 5.585159 5.076787 26 C 9.127204 9.158433 2.511254 10.494137 10.525083 27 C 8.140883 7.606710 2.482739 9.439715 8.975023 28 C 10.326641 10.156591 3.780624 11.685512 11.535641 29 C 9.462326 8.776028 3.762771 10.744352 10.134163 30 C 10.482930 9.991058 4.273865 11.805215 11.364130 31 C 11.829567 11.210129 5.702427 13.137330 12.573359 32 H 2.737796 3.858622 4.307650 3.969667 4.826102 33 H 4.140003 4.492568 3.631638 5.471888 5.749164 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551252 3.846319 4.098241 5.569474 4.994503 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297048 5.490400 5.579893 38 H 4.023033 2.900099 4.938676 5.077835 4.220808 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083441 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714919 4.803140 7.102324 4.405334 5.371423 43 H 7.581393 8.341030 2.220567 8.923285 9.593644 44 H 5.798494 4.892565 7.953087 6.368149 5.533629 45 H 9.240664 9.541362 2.745902 10.611882 10.883780 46 H 7.390956 6.660363 2.670815 8.642586 8.014175 47 H 11.251060 11.180457 4.655795 12.619628 12.559122 48 H 9.810287 8.867518 4.630082 11.036462 10.190886 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077957 8.854756 0.000000 24 C 7.822894 2.538640 9.811930 0.000000 25 C 2.090977 7.663050 5.632908 7.946324 0.000000 26 C 8.830665 3.025704 11.106261 1.403773 9.025306 27 C 8.031012 3.778098 9.783523 1.403212 7.805763 28 C 9.876379 4.409681 12.213746 2.425948 9.857861 29 C 9.165482 4.960027 11.018922 2.426825 8.749743 30 C 10.033456 5.219238 12.179907 2.803774 9.736738 31 C 11.262153 6.624175 13.451610 4.232354 10.816340 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824965 6.132056 4.663217 3.871271 34 H 2.646830 4.614803 5.108140 6.064794 4.137726 35 H 6.410500 4.871156 5.727894 4.901406 6.527614 36 H 6.153629 5.781466 4.316407 6.398551 6.582248 37 H 7.009701 4.633983 5.933047 5.355811 7.593166 38 H 3.677171 5.671243 5.124640 5.634713 3.139005 39 H 4.687875 7.285998 3.372942 7.434718 4.277025 40 H 5.057943 8.515102 2.162728 9.989805 6.336214 41 H 5.779431 9.439994 2.145514 9.850578 5.539742 42 H 1.081145 6.945176 5.175640 8.212542 3.150593 43 H 7.615056 1.080595 9.826143 2.948870 8.471607 44 H 3.136721 8.480737 6.223414 8.507900 1.081489 45 H 8.950249 2.727996 11.343168 2.165823 9.370992 46 H 7.463919 4.044410 8.887634 2.147325 7.138039 47 H 10.707041 5.068365 13.198938 3.408810 10.747366 48 H 9.519334 5.902179 11.178811 3.409979 8.883575 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141232 8.078477 7.520794 8.394485 33 H 5.709285 5.018176 6.821886 6.252879 7.061908 34 H 7.066439 6.556405 8.293563 7.862245 8.651121 35 H 6.254607 4.670173 7.192374 5.859918 7.028223 36 H 7.706279 6.351267 8.763589 7.593686 8.719463 37 H 6.540787 5.517354 7.632623 6.772155 7.738346 38 H 6.935366 5.327364 7.797742 6.402624 7.570068 39 H 8.812982 7.053293 9.703395 8.130273 9.404390 40 H 11.149516 10.261381 12.389636 11.593464 12.598804 41 H 11.224039 9.516251 12.161635 10.597823 11.881624 42 H 9.152981 8.578467 10.278514 9.768659 10.564535 43 H 2.917318 4.325188 4.254353 5.325433 5.300758 44 H 9.584346 8.219474 10.304765 9.042912 10.060087 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159879 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381597 3.252018 0.000000 34 H 10.014213 2.606449 1.778893 0.000000 35 H 8.269195 3.059450 4.266028 4.749276 0.000000 36 H 9.998194 2.496877 4.716630 4.527126 1.776036 37 H 9.046044 2.473906 4.854751 4.877653 1.774137 38 H 8.739824 4.034339 2.600869 3.460905 3.492480 39 H 10.554811 4.319095 4.530185 4.581185 3.546103 40 H 13.957604 4.494125 6.149624 4.650797 6.438543 41 H 13.028007 5.806056 6.602123 6.116136 5.556538 42 H 11.839068 4.914940 3.580438 2.546763 6.846246 43 H 6.635087 5.143173 4.667343 5.397670 5.926727 44 H 11.043100 6.969128 4.766306 5.189946 7.122159 45 H 4.580846 6.844871 5.869408 7.053112 6.735419 46 H 4.596605 5.573742 4.579774 6.083467 3.784509 47 H 2.676157 8.956404 7.686210 9.113860 8.220972 48 H 2.676175 8.048884 6.773130 8.408087 6.060916 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412316 0.000000 40 H 4.931740 6.133111 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768719 2.498597 4.300559 42 H 6.420218 7.187043 4.508468 5.357817 4.701340 43 H 6.815376 5.592306 6.667705 8.347312 9.354729 44 H 7.266265 8.338894 3.663046 4.661387 7.154452 45 H 8.031071 6.780866 7.434475 9.307939 11.178518 46 H 5.501917 4.871686 4.463030 6.051636 9.516033 47 H 9.757531 8.561701 8.811104 10.753999 13.285806 48 H 7.827162 7.163707 6.518216 8.116558 11.943040 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485521 7.610425 0.000000 44 H 5.807400 4.167790 9.291563 0.000000 45 H 11.655249 9.150374 2.249902 10.011802 0.000000 46 H 8.507499 8.072002 4.798735 7.528489 4.298429 47 H 13.207491 11.062091 4.700788 11.199856 2.451540 48 H 10.549756 10.209239 6.348170 9.061822 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368432103 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2845 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2995. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3112 383. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000437 -0.000003064 -0.000002085 2 9 0.000000310 -0.000002331 -0.000000745 3 9 -0.000000175 0.000001407 -0.000000210 4 8 -0.000000204 0.000001474 0.000000618 5 7 0.000000001 -0.000000998 0.000003027 6 7 0.000000029 -0.000000217 -0.000001322 7 7 -0.000000225 0.000000340 0.000003680 8 7 -0.000000047 -0.000001233 0.000005209 9 7 -0.000000361 0.000002430 -0.000000002 10 6 -0.000000004 0.000000009 0.000000112 11 6 0.000000120 -0.000000375 -0.000001693 12 6 0.000000127 -0.000001401 0.000001313 13 6 -0.000000023 0.000000429 0.000000007 14 6 -0.000000023 0.000001109 -0.000002844 15 6 0.000000255 -0.000001123 -0.000001703 16 6 0.000000118 -0.000000786 -0.000000393 17 6 -0.000000255 0.000001990 0.000000333 18 6 0.000000240 -0.000001133 -0.000001490 19 6 0.000000030 -0.000000489 -0.000000542 20 6 -0.000000311 0.000002340 0.000000284 21 6 0.000000053 -0.000001864 0.000003898 22 6 0.000000400 -0.000002887 -0.000001922 23 6 -0.000000090 0.000001086 -0.000000091 24 6 0.000000090 -0.000000442 -0.000001172 25 6 -0.000000211 0.000000365 0.000005195 26 6 0.000000137 -0.000001346 -0.000001327 27 6 -0.000000137 0.000001214 -0.000000714 28 6 0.000000073 -0.000000626 -0.000000915 29 6 -0.000000329 0.000001956 -0.000000496 30 6 -0.000000162 0.000001043 -0.000000543 31 6 0.000000049 0.000001909 -0.000000410 32 1 0.000000256 -0.000001366 -0.000002127 33 1 0.000000126 -0.000001488 0.000001433 34 1 0.000000266 -0.000002508 0.000000894 35 1 -0.000000160 0.000002069 -0.000002447 36 1 -0.000000084 0.000001570 -0.000002919 37 1 0.000000076 0.000000726 -0.000004118 38 1 -0.000000265 0.000001567 0.000001794 39 1 -0.000000382 0.000002948 0.000000648 40 1 0.000000225 -0.000001465 -0.000000805 41 1 -0.000000447 0.000003571 0.000000545 42 1 0.000000250 -0.000003040 0.000003444 43 1 0.000000560 -0.000003825 -0.000001992 44 1 -0.000000384 0.000001192 0.000006083 45 1 0.000000397 -0.000002617 -0.000001608 46 1 -0.000000192 0.000001917 -0.000000645 47 1 0.000000226 -0.000001301 -0.000001089 48 1 -0.000000379 0.000003264 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000032 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= -1.14D-11 DEPred=-6.82D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-1.88262246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39776 0.60224 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 -0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 -0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 -0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 -0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 -0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 -0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 -0.00000 0.00000 0.00000 2.61890 R46 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 -0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 -0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 0.00000 -0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 -0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 -0.00000 0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 0.00000 -0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 0.00000 -0.00000 1.89056 A36 1.98166 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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=-7.358294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715060 2.562905 2 9 0 -3.569144 -1.141878 1.732321 3 9 0 -7.010473 -1.112022 -1.437610 4 8 0 -0.873476 0.289513 -1.258829 5 7 0 -2.130148 2.040756 0.730025 6 7 0 1.550129 -1.017930 0.230150 7 7 0 -1.822758 2.742858 -0.383054 8 7 0 -3.484047 3.761749 0.750011 9 7 0 8.660226 0.931290 -1.670417 10 6 0 -1.561190 -0.210101 -0.138947 11 6 0 -0.886813 -1.562560 0.256366 12 6 0 -1.437734 0.801624 1.025174 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805413 -2.514206 -0.940376 15 6 0 0.478305 -1.383665 0.866439 16 6 0 -3.968969 -0.907070 0.462173 17 6 0 -3.519362 -0.243093 -1.770073 18 6 0 2.652038 -0.968864 1.055484 19 6 0 -5.304215 -1.134346 0.171270 20 6 0 -4.851057 -0.457126 -2.113403 21 6 0 -3.121522 2.659975 1.389425 22 6 0 2.404127 -1.316516 2.361229 23 6 0 -5.722506 -0.899726 -1.130308 24 6 0 3.948662 -0.565587 0.491681 25 6 0 -2.664977 3.762544 -0.327577 26 6 0 5.114085 -0.524630 1.273146 27 6 0 4.033014 -0.209911 -0.863082 28 6 0 6.325902 -0.140936 0.723249 29 6 0 5.239887 0.175421 -1.424859 30 6 0 6.396326 0.212371 -0.632983 31 6 0 7.644068 0.608589 -1.204817 32 1 0 -1.527245 -2.012062 1.021195 33 1 0 -0.379679 1.026510 1.181818 34 1 0 -1.858861 0.401626 1.947326 35 1 0 -0.152156 -2.101189 -1.710364 36 1 0 -1.796920 -2.678410 -1.369965 37 1 0 -0.404164 -3.480218 -0.623013 38 1 0 -1.071867 1.244825 -1.315728 39 1 0 -2.815577 0.094661 -2.522320 40 1 0 -5.989143 -1.481699 0.935510 41 1 0 -5.210971 -0.287002 -3.121823 42 1 0 -3.534956 2.283563 2.314768 43 1 0 3.087242 -1.361453 3.197302 44 1 0 -2.679213 4.528684 -1.090758 45 1 0 5.081687 -0.795773 2.323090 46 1 0 3.134171 -0.240035 -1.468325 47 1 0 7.219923 -0.113500 1.336935 48 1 0 5.293124 0.448571 -2.473426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611315 4.273463 6.297539 0.000000 5 N 5.076315 3.633794 6.201309 2.932851 0.000000 6 N 2.562360 5.336556 8.722052 3.130548 4.811431 7 N 5.931109 4.755612 6.548632 2.772547 1.351436 8 N 7.156893 5.001773 6.401173 4.786119 2.189809 9 N 9.352730 12.862120 15.805067 9.564139 11.109690 10 C 3.861738 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392942 3.841108 12 C 3.672965 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916032 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023839 4.306888 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260283 9.979987 4.401001 5.659773 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661314 21 C 5.959664 3.843440 6.110977 4.205478 1.342037 22 C 1.712012 6.008825 10.154196 5.140703 5.872967 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641249 11.141068 5.200817 6.618289 25 C 7.073241 5.395744 6.623965 4.017294 2.090244 26 C 4.702503 8.717241 12.437771 6.551689 7.704225 27 C 4.977126 8.086870 11.095156 4.947695 6.751892 28 C 6.077595 9.996601 13.545155 7.479637 8.732960 29 C 6.294649 9.449978 12.317832 6.116681 7.901924 30 C 6.767109 10.331468 13.496063 7.297100 8.826185 31 C 8.191692 11.722928 14.757042 8.523690 10.066281 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271540 3.895850 7.443262 2.596875 2.072909 34 H 3.416550 2.313806 6.347286 3.356036 2.059651 35 H 4.384787 4.944509 6.934649 2.537646 5.198428 36 H 4.784297 3.889201 5.444197 3.110252 5.176052 37 H 3.821152 4.586124 7.065073 3.851674 5.940613 38 H 5.208556 4.606881 6.390355 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325109 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867154 3.474775 6.139182 4.881630 2.131632 43 H 2.446142 6.819227 11.113437 6.186283 6.699525 44 H 8.006421 6.396642 7.120231 4.610803 3.131536 45 H 4.433272 8.677884 12.667408 7.033631 7.911656 46 H 4.909590 7.482773 10.182098 4.047907 6.143924 47 H 6.775667 10.845176 14.532699 8.509026 9.614207 48 H 7.118504 9.937687 12.445356 6.287091 8.240274 6 7 8 9 10 6 N 0.000000 7 N 5.088803 0.000000 8 N 6.961215 2.254297 0.000000 9 N 7.613481 10.715972 12.702493 0.000000 10 C 3.235602 2.974554 4.501469 10.398342 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587501 2.428937 3.609079 10.452360 1.547258 13 C 4.676023 3.424878 4.416612 11.840956 1.535096 14 C 3.026145 5.383523 7.029943 10.099640 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525084 4.317708 4.702752 12.939245 2.577695 17 C 5.504635 3.703807 4.731895 12.236481 2.548745 18 C 1.377602 5.989163 7.753938 6.865816 4.444511 19 C 6.855585 5.240279 5.255444 14.236020 3.867907 20 C 6.839731 4.733350 5.278898 13.589654 3.844831 21 C 6.057658 2.198939 1.324455 12.294737 3.606646 22 C 2.315159 6.471179 7.940742 7.774675 4.816510 23 C 7.399732 5.388398 5.502330 14.508870 4.333005 24 C 2.454786 6.709714 8.604518 5.395753 5.557205 25 C 6.397743 1.323696 1.353540 11.750721 4.127450 26 C 3.746061 7.844697 9.621569 4.833155 6.830244 27 C 2.830683 6.575663 8.653459 4.833759 5.640876 28 C 4.880602 8.714404 10.557782 3.511179 7.934379 29 C 4.216332 7.586702 9.679815 3.511461 6.932304 30 C 5.073881 8.603440 10.589265 2.591980 7.984022 31 C 6.468446 9.739158 11.730248 1.163398 9.302855 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968091 2.734438 4.159938 9.479673 2.160925 34 H 4.072473 3.303534 3.919849 11.136417 2.194391 35 H 2.799432 5.293152 7.178369 9.319635 2.833892 36 H 4.064517 5.510427 6.986869 11.066711 2.768306 37 H 3.257301 6.387227 7.988552 10.135167 3.502384 38 H 3.792711 1.917765 4.052258 9.743600 1.934182 39 H 5.279520 3.546138 4.960094 11.537753 2.710504 40 H 7.586385 6.078178 5.814092 15.073732 4.730559 41 H 7.581719 5.306684 5.862231 14.000033 4.714273 42 H 6.411207 3.228129 2.153158 12.900884 4.016819 43 H 3.359273 7.332968 8.684370 7.746580 5.836445 44 H 7.099089 2.103221 2.150437 11.910505 4.961049 45 H 4.111162 8.216842 9.829414 5.633541 7.108618 46 H 2.449312 5.886138 8.045875 5.652444 4.880016 47 H 5.847182 9.637802 11.398992 3.494314 8.904802 48 H 4.844581 7.763324 9.920001 3.495027 7.270850 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910651 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456656 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634220 6.128987 5.439052 22 C 3.914240 4.586007 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178844 6.532323 24 C 4.942787 5.582754 7.054375 5.333773 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689303 8.338097 6.625598 4.732210 27 C 5.223746 5.875185 7.086100 5.359676 4.123699 28 C 7.366292 7.826469 9.445890 7.697773 5.979905 29 C 6.586619 7.140407 8.356268 6.634340 5.509397 30 C 7.548870 8.029272 9.459568 7.706735 6.310196 31 C 8.923278 9.353569 10.760033 9.011965 7.720580 32 H 1.094152 2.815112 2.634550 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543057 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766643 3.870783 2.131076 3.653696 4.951645 40 H 5.147965 5.092831 3.427755 5.608572 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943458 6.408195 5.626054 43 H 4.947997 5.465570 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982580 45 H 6.362571 6.836601 8.595474 6.947026 4.864009 46 H 4.570771 5.310830 6.255368 4.579400 3.716536 47 H 8.305816 8.711468 10.422780 8.680758 6.876344 48 H 7.048974 7.594031 8.615162 6.951291 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647824 6.826178 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309119 6.827443 4.543668 4.997741 22 C 6.662612 7.301206 1.373788 8.015462 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925046 7.809668 1.470285 9.275876 9.177869 25 C 4.912168 4.342338 7.250499 5.585155 5.076784 26 C 9.127201 9.158431 2.511253 10.494135 10.525081 27 C 8.140888 7.606715 2.482739 9.439719 8.975028 28 C 10.326639 10.156590 3.780623 11.685511 11.535640 29 C 9.462330 8.776034 3.762771 10.744357 10.134168 30 C 10.482931 9.991061 4.273865 11.805216 11.364132 31 C 11.829569 11.210132 5.702428 13.137332 12.573362 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631637 5.471888 5.749163 34 H 2.893254 4.122133 4.798107 4.169418 5.116661 35 H 4.551252 3.846318 4.098242 5.569475 4.994502 36 H 3.348457 3.009595 5.347764 4.130455 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579893 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352756 1.084097 6.620165 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929824 3.401640 1.084155 42 H 3.714918 4.803141 7.102322 4.405333 5.371425 43 H 7.581392 8.341030 2.220567 8.923285 9.593644 44 H 5.798491 4.892563 7.953090 6.368144 5.533626 45 H 9.240658 9.541357 2.745902 10.611877 10.883775 46 H 7.390964 6.660373 2.670815 8.642594 8.014182 47 H 11.251056 11.180454 4.655795 12.619625 12.559119 48 H 9.810294 8.867526 4.630082 11.036469 10.190894 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822895 2.538640 9.811930 0.000000 25 C 2.090977 7.663050 5.632905 7.946328 0.000000 26 C 8.830654 3.025703 11.106259 1.403773 9.025297 27 C 8.031028 3.778098 9.783528 1.403212 7.805783 28 C 9.876371 4.409680 12.213745 2.425948 9.857855 29 C 9.165498 4.960027 11.018927 2.426825 8.749763 30 C 10.033460 5.219238 12.179909 2.803774 9.736746 31 C 11.262158 6.624175 13.451612 4.232355 10.816349 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824965 6.132056 4.663217 3.871271 34 H 2.646830 4.614801 5.108141 6.064793 4.137726 35 H 6.410500 4.871157 5.727895 4.901406 6.527614 36 H 6.153629 5.781467 4.316408 6.398551 6.582248 37 H 7.009701 4.633983 5.933048 5.355810 7.593166 38 H 3.677171 5.671244 5.124639 5.634716 3.139005 39 H 4.687876 7.285998 3.372942 7.434719 4.277025 40 H 5.057940 8.515101 2.162728 9.989805 6.336210 41 H 5.779432 9.439994 2.145514 9.850579 5.539740 42 H 1.081145 6.945173 5.175640 8.212542 3.150593 43 H 7.615055 1.080595 9.826142 2.948870 8.471609 44 H 3.136721 8.480738 6.223410 8.507905 1.081489 45 H 8.950227 2.727995 11.343163 2.165823 9.370971 46 H 7.463946 4.044411 8.887641 2.147325 7.138072 47 H 10.707026 5.068364 13.198936 3.408810 10.747352 48 H 9.519359 5.902180 11.178818 3.409979 8.883607 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709275 5.018188 6.821879 6.252890 7.061910 34 H 7.066430 6.556413 8.293556 7.862252 8.651122 35 H 6.254612 4.670168 7.192378 5.859914 7.028224 36 H 7.706283 6.351263 8.763592 7.593682 8.719463 37 H 6.540794 5.517344 7.632628 6.772146 7.738344 38 H 6.935362 5.327377 7.797739 6.402637 7.570073 39 H 8.812980 7.053299 9.703394 8.130279 9.404393 40 H 11.149514 10.261384 12.389634 11.593468 12.598805 41 H 11.224037 9.516255 12.161635 10.597828 11.881627 42 H 9.152969 8.578480 10.278504 9.768672 10.564537 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584338 8.219496 10.304760 9.042935 10.060096 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381599 3.252019 0.000000 34 H 10.014215 2.606449 1.778893 0.000000 35 H 8.269196 3.059450 4.266027 4.749276 0.000000 36 H 9.998195 2.496876 4.716630 4.527127 1.776036 37 H 9.046042 2.473906 4.854752 4.877653 1.774137 38 H 8.739830 4.034339 2.600869 3.460905 3.492480 39 H 10.554815 4.319095 4.530185 4.581186 3.546102 40 H 13.957606 4.494126 6.149624 4.650798 6.438543 41 H 13.028010 5.806055 6.602123 6.116137 5.556537 42 H 11.839071 4.914940 3.580438 2.546762 6.846246 43 H 6.635087 5.143173 4.667343 5.397668 5.926728 44 H 11.043111 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869390 7.053096 6.735427 46 H 4.596605 5.573741 4.579797 6.083483 3.784498 47 H 2.676157 8.956404 7.686198 9.113849 8.220979 48 H 2.676175 8.048883 6.773147 8.408099 6.060909 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990039 4.822003 0.000000 39 H 3.171041 4.711904 2.412316 0.000000 40 H 4.931741 6.133113 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420218 7.187043 4.508469 5.357819 4.701339 43 H 6.815376 5.592306 6.667707 8.347312 9.354728 44 H 7.266265 8.338894 3.663046 4.661387 7.154447 45 H 8.031078 6.780879 7.434464 9.307934 11.178513 46 H 5.501909 4.871668 4.463054 6.051646 9.516040 47 H 9.757537 8.561710 8.811098 10.753996 13.285802 48 H 7.827155 7.163693 6.518235 8.116568 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242865 0.000000 43 H 10.485521 7.610422 0.000000 44 H 5.807397 4.167790 9.291566 0.000000 45 H 11.655245 9.150351 2.249900 10.011782 0.000000 46 H 8.507506 8.072026 4.798735 7.528525 4.298429 47 H 13.207489 11.062075 4.700787 11.199843 2.451540 48 H 10.549764 10.209261 6.348170 9.061858 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368216857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3444 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000003153 -0.000002128 2 9 0.000000311 -0.000002326 -0.000000764 3 9 -0.000000165 0.000001406 -0.000000203 4 8 -0.000000201 0.000001468 0.000000594 5 7 0.000000008 -0.000001045 0.000002948 6 7 0.000000109 -0.000000234 -0.000001448 7 7 -0.000000162 0.000000373 0.000003777 8 7 -0.000000059 -0.000001096 0.000005283 9 7 -0.000000287 0.000002446 -0.000000042 10 6 -0.000000009 0.000000091 0.000000102 11 6 0.000000105 -0.000000387 -0.000001697 12 6 0.000000107 -0.000001348 0.000001329 13 6 -0.000000059 0.000000406 0.000000007 14 6 -0.000000016 0.000001091 -0.000002868 15 6 0.000000144 -0.000001067 -0.000001587 16 6 0.000000105 -0.000000792 -0.000000399 17 6 -0.000000262 0.000001987 0.000000334 18 6 0.000000220 -0.000001225 -0.000001393 19 6 0.000000091 -0.000000492 -0.000000480 20 6 -0.000000289 0.000002345 0.000000283 21 6 0.000000064 -0.000001891 0.000003859 22 6 0.000000373 -0.000002799 -0.000001870 23 6 -0.000000136 0.000001089 -0.000000140 24 6 0.000000098 -0.000000438 -0.000001179 25 6 -0.000000258 0.000000226 0.000005139 26 6 0.000000240 -0.000001341 -0.000001281 27 6 -0.000000124 0.000001240 -0.000000779 28 6 0.000000110 -0.000000608 -0.000001002 29 6 -0.000000213 0.000001984 -0.000000458 30 6 -0.000000097 0.000001066 -0.000000581 31 6 -0.000000234 0.000001827 -0.000000268 32 1 0.000000251 -0.000001355 -0.000002131 33 1 0.000000123 -0.000001497 0.000001438 34 1 0.000000275 -0.000002509 0.000000879 35 1 -0.000000157 0.000002073 -0.000002447 36 1 -0.000000075 0.000001579 -0.000002908 37 1 0.000000073 0.000000725 -0.000004107 38 1 -0.000000255 0.000001552 0.000001805 39 1 -0.000000381 0.000002945 0.000000661 40 1 0.000000209 -0.000001468 -0.000000810 41 1 -0.000000457 0.000003568 0.000000539 42 1 0.000000237 -0.000003048 0.000003452 43 1 0.000000534 -0.000003807 -0.000002035 44 1 -0.000000380 0.000001195 0.000006084 45 1 0.000000389 -0.000002640 -0.000001633 46 1 -0.000000211 0.000001937 -0.000000646 47 1 0.000000202 -0.000001329 -0.000001105 48 1 -0.000000400 0.000003278 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001648 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 0.000000009 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= 1.27D-11 DEPred=-7.36D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-9.04793676D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.93121 0.06879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 -0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 -0.00000 1.84693 R7 2.55384 0.00000 -0.00000 0.00000 0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 -0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 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-3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 0.00000 -0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 -0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.040282D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715053 2.562907 2 9 0 -3.569145 -1.141881 1.732320 3 9 0 -7.010471 -1.112026 -1.437615 4 8 0 -0.873476 0.289516 -1.258827 5 7 0 -2.130151 2.040756 0.730028 6 7 0 1.550129 -1.017929 0.230151 7 7 0 -1.822760 2.742860 -0.383050 8 7 0 -3.484052 3.761748 0.750012 9 7 0 8.660228 0.931280 -1.670422 10 6 0 -1.561190 -0.210100 -0.138945 11 6 0 -0.886813 -1.562558 0.256367 12 6 0 -1.437737 0.801625 1.025176 13 6 0 -3.038173 -0.457750 -0.476158 14 6 0 -0.805412 -2.514204 -0.940375 15 6 0 0.478305 -1.383662 0.866440 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519361 -0.243091 -1.770074 18 6 0 2.652039 -0.968861 1.055484 19 6 0 -5.304215 -1.134349 0.171267 20 6 0 -4.851055 -0.457126 -2.113405 21 6 0 -3.121527 2.659974 1.389426 22 6 0 2.404127 -1.316509 2.361230 23 6 0 -5.722504 -0.899728 -1.130311 24 6 0 3.948663 -0.565586 0.491681 25 6 0 -2.664980 3.762545 -0.327574 26 6 0 5.114087 -0.524631 1.273145 27 6 0 4.033014 -0.209912 -0.863083 28 6 0 6.325903 -0.140939 0.723247 29 6 0 5.239888 0.175418 -1.424861 30 6 0 6.396328 0.212366 -0.632985 31 6 0 7.644070 0.608582 -1.204821 32 1 0 -1.527244 -2.012061 1.021196 33 1 0 -0.379682 1.026512 1.181822 34 1 0 -1.858864 0.401626 1.947327 35 1 0 -0.152155 -2.101186 -1.710363 36 1 0 -1.796918 -2.678408 -1.369964 37 1 0 -0.404161 -3.480215 -0.623012 38 1 0 -1.071866 1.244828 -1.315725 39 1 0 -2.815575 0.094664 -2.522319 40 1 0 -5.989143 -1.481704 0.935506 41 1 0 -5.210969 -0.287001 -3.121825 42 1 0 -3.534964 2.283560 2.314768 43 1 0 3.087242 -1.361443 3.197304 44 1 0 -2.679215 4.528686 -1.090754 45 1 0 5.081689 -0.795772 2.323089 46 1 0 3.134171 -0.240035 -1.468326 47 1 0 7.219925 -0.113504 1.336933 48 1 0 5.293125 0.448566 -2.473428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436845 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076312 3.633796 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130548 4.811434 7 N 5.931105 4.755613 6.548634 2.772547 1.351436 8 N 7.156890 5.001774 6.401173 4.786119 2.189809 9 N 9.352730 12.862123 15.805066 9.564141 11.109698 10 C 3.861737 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672962 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082252 6.380918 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229522 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401000 5.659775 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405261 4.111178 2.355560 4.136293 4.661314 21 C 5.959661 3.843441 6.110976 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140701 5.872966 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641252 11.141068 5.200817 6.618293 25 C 7.073237 5.395746 6.623966 4.017294 2.090244 26 C 4.702503 8.717244 12.437771 6.551689 7.704230 27 C 4.977126 8.086872 11.095155 4.947695 6.751897 28 C 6.077595 9.996604 13.545155 7.479637 8.732966 29 C 6.294649 9.449980 12.317832 6.116682 7.901930 30 C 6.767109 10.331471 13.496062 7.297100 8.826191 31 C 8.191692 11.722931 14.757042 8.523692 10.066288 32 H 2.767192 2.330723 6.076315 3.305023 4.107749 33 H 3.271536 3.895850 7.443263 2.596875 2.072908 34 H 3.416548 2.313807 6.347285 3.356036 2.059651 35 H 4.384789 4.944507 6.934647 2.537646 5.198429 36 H 4.784298 3.889199 5.444196 3.110253 5.176052 37 H 3.821155 4.586122 7.065071 3.851674 5.940613 38 H 5.208553 4.606881 6.390356 0.977352 2.436918 39 H 6.469775 4.494314 4.497759 2.325109 3.851602 40 H 6.938151 2.570367 2.609880 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867153 3.474775 6.139180 4.881629 2.131632 43 H 2.446142 6.819228 11.113438 6.186280 6.699523 44 H 8.006417 6.396644 7.120233 4.610803 3.131536 45 H 4.433272 8.677887 12.667409 7.033631 7.911660 46 H 4.909590 7.482774 10.182096 4.047907 6.143928 47 H 6.775667 10.845179 14.532699 8.509027 9.614213 48 H 7.118504 9.937689 12.445354 6.287092 8.240281 6 7 8 9 10 6 N 0.000000 7 N 5.088804 0.000000 8 N 6.961218 2.254297 0.000000 9 N 7.613481 10.715978 12.702504 0.000000 10 C 3.235603 2.974555 4.501468 10.398344 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587505 2.428937 3.609079 10.452367 1.547258 13 C 4.676023 3.424880 4.416612 11.840957 1.535096 14 C 3.026143 5.383524 7.029943 10.099637 2.553896 15 C 1.299012 4.887157 6.495312 8.873471 2.558826 16 C 5.525085 4.317710 4.702753 12.939247 2.577695 17 C 5.504635 3.703808 4.731894 12.236481 2.548745 18 C 1.377602 5.989163 7.753940 6.865816 4.444511 19 C 6.855586 5.240281 5.255445 14.236022 3.867907 20 C 6.839731 4.733351 5.278897 13.589654 3.844831 21 C 6.057662 2.198939 1.324455 12.294747 3.606645 22 C 2.315159 6.471176 7.940741 7.774675 4.816509 23 C 7.399732 5.388400 5.502331 14.508870 4.333005 24 C 2.454786 6.709716 8.604522 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750730 4.127450 26 C 3.746061 7.844700 9.621575 4.833155 6.830245 27 C 2.830683 6.575666 8.653464 4.833759 5.640878 28 C 4.880602 8.714408 10.557789 3.511179 7.934381 29 C 4.216332 7.586707 9.679822 3.511461 6.932306 30 C 5.073881 8.603445 10.589273 2.591980 7.984024 31 C 6.468446 9.739165 11.730257 1.163398 9.302857 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968095 2.734437 4.159938 9.479681 2.160925 34 H 4.072477 3.303534 3.919849 11.136425 2.194391 35 H 2.799431 5.293153 7.178369 9.319632 2.833892 36 H 4.064516 5.510428 6.986868 11.066708 2.768307 37 H 3.257298 6.387227 7.988552 10.135162 3.502384 38 H 3.792712 1.917765 4.052258 9.743603 1.934183 39 H 5.279520 3.546138 4.960092 11.537752 2.710504 40 H 7.586386 6.078181 5.814093 15.073733 4.730559 41 H 7.581718 5.306685 5.862230 14.000032 4.714273 42 H 6.411211 3.228129 2.153158 12.900896 4.016818 43 H 3.359273 7.332964 8.684368 7.746580 5.836444 44 H 7.099091 2.103221 2.150437 11.910513 4.961049 45 H 4.111162 8.216843 9.829419 5.633541 7.108619 46 H 2.449312 5.886141 8.045879 5.652444 4.880017 47 H 5.847182 9.637806 11.398999 3.494314 8.904804 48 H 4.844581 7.763330 9.920009 3.495027 7.270852 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456659 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835181 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586006 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178842 6.532323 24 C 4.942787 5.582758 7.054375 5.333771 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689308 8.338098 6.625597 4.732210 27 C 5.223746 5.875189 7.086101 5.359674 4.123699 28 C 7.366291 7.826474 9.445892 7.697771 5.979905 29 C 6.586619 7.140413 8.356269 6.634338 5.509397 30 C 7.548870 8.029277 9.459569 7.706732 6.310196 31 C 8.923278 9.353576 10.760034 9.011963 7.720579 32 H 1.094152 2.815112 2.634551 2.149640 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787111 3.751511 39 H 3.766644 3.870782 2.131076 3.653697 4.951645 40 H 5.147965 5.092831 3.427755 5.608570 6.468560 41 H 5.633610 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943456 6.408194 5.626055 43 H 4.947997 5.465569 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036976 7.289448 6.982579 45 H 6.362571 6.836605 8.595475 6.947025 4.864009 46 H 4.570771 5.310834 6.255368 4.579398 3.716536 47 H 8.305816 8.711473 10.422782 8.680756 6.876344 48 H 7.048974 7.594036 8.615163 6.951289 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827446 4.543669 4.997740 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809668 1.470285 9.275877 9.177868 25 C 4.912170 4.342338 7.250500 5.585157 5.076785 26 C 9.127203 9.158431 2.511254 10.494136 10.525081 27 C 8.140888 7.606715 2.482739 9.439720 8.975027 28 C 10.326641 10.156590 3.780624 11.685512 11.535640 29 C 9.462331 8.776034 3.762771 10.744357 10.134167 30 C 10.482933 9.991061 4.273865 11.805217 11.364132 31 C 11.829571 11.210132 5.702428 13.137333 12.573362 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631640 5.471888 5.749163 34 H 2.893254 4.122133 4.798111 4.169418 5.116660 35 H 4.551251 3.846318 4.098241 5.569473 4.994501 36 H 3.348455 3.009595 5.347763 4.130453 3.848968 37 H 4.528415 4.636722 4.297047 5.490400 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657219 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714918 4.803139 7.102326 4.405332 5.371422 43 H 7.581393 8.341029 2.220567 8.923285 9.593643 44 H 5.798493 4.892564 7.953090 6.368147 5.533627 45 H 9.240660 9.541357 2.745902 10.611878 10.883775 46 H 7.390965 6.660372 2.670815 8.642593 8.014181 47 H 11.251058 11.180454 4.655795 12.619627 12.559119 48 H 9.810295 8.867526 4.630082 11.036469 10.190893 21 22 23 24 25 21 C 0.000000 22 C 6.876749 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822900 2.538640 9.811930 0.000000 25 C 2.090977 7.663048 5.632906 7.946330 0.000000 26 C 8.830660 3.025703 11.106260 1.403773 9.025301 27 C 8.031034 3.778098 9.783527 1.403212 7.805787 28 C 9.876378 4.409681 12.213745 2.425948 9.857860 29 C 9.165505 4.960027 11.018927 2.426825 8.749769 30 C 10.033468 5.219239 12.179909 2.803774 9.736752 31 C 11.262167 6.624175 13.451612 4.232355 10.816357 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824963 6.132056 4.663222 3.871271 34 H 2.646830 4.614802 5.108140 6.064798 4.137726 35 H 6.410500 4.871157 5.727893 4.901405 6.527614 36 H 6.153628 5.781467 4.316406 6.398549 6.582248 37 H 7.009701 4.633984 5.933047 5.355808 7.593166 38 H 3.677171 5.671241 5.124640 5.634716 3.139005 39 H 4.687874 7.285997 3.372942 7.434718 4.277024 40 H 5.057941 8.515102 2.162728 9.989807 6.336212 41 H 5.779430 9.439993 2.145514 9.850578 5.539741 42 H 1.081145 6.945175 5.175638 8.212548 3.150593 43 H 7.615054 1.080595 9.826143 2.948870 8.471605 44 H 3.136721 8.480735 6.223412 8.507907 1.081489 45 H 8.950232 2.727995 11.343164 2.165823 9.370974 46 H 7.463951 4.044411 8.887641 2.147325 7.138076 47 H 10.707034 5.068364 13.198936 3.408810 10.747358 48 H 9.519366 5.902180 11.178817 3.409979 8.883613 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709280 5.018194 6.821885 6.252897 7.061917 34 H 7.066436 6.556418 8.293562 7.862258 8.651128 35 H 6.254610 4.670165 7.192376 5.859911 7.028221 36 H 7.706281 6.351261 8.763590 7.593680 8.719461 37 H 6.540791 5.517341 7.632624 6.772142 7.738340 38 H 6.935362 5.327378 7.797740 6.402639 7.570075 39 H 8.812980 7.053298 9.703393 8.130278 9.404392 40 H 11.149516 10.261385 12.389636 11.593469 12.598807 41 H 11.224037 9.516254 12.161634 10.597826 11.881626 42 H 9.152977 8.578486 10.278513 9.768680 10.564546 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584340 8.219499 10.304764 9.042940 10.060102 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381607 3.252018 0.000000 34 H 10.014222 2.606448 1.778893 0.000000 35 H 8.269193 3.059450 4.266029 4.749276 0.000000 36 H 9.998192 2.496876 4.716630 4.527126 1.776036 37 H 9.046038 2.473907 4.854752 4.877653 1.774137 38 H 8.739832 4.034339 2.600869 3.460905 3.492480 39 H 10.554814 4.319096 4.530185 4.581185 3.546102 40 H 13.957607 4.494126 6.149624 4.650798 6.438541 41 H 13.028009 5.806056 6.602123 6.116136 5.556536 42 H 11.839082 4.914939 3.580438 2.546762 6.846245 43 H 6.635087 5.143173 4.667340 5.397669 5.926729 44 H 11.043118 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869394 7.053101 6.735426 46 H 4.596605 5.573741 4.579803 6.083487 3.784495 47 H 2.676157 8.956404 7.686204 9.113855 8.220977 48 H 2.676175 8.048883 6.773154 8.408105 6.060906 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990041 4.822003 0.000000 39 H 3.171043 4.711905 2.412316 0.000000 40 H 4.931738 6.133111 6.056536 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357816 4.701338 43 H 6.815377 5.592308 6.667703 8.347311 9.354730 44 H 7.266265 8.338894 3.663046 4.661386 7.154450 45 H 8.031077 6.780877 7.434464 9.307934 11.178515 46 H 5.501907 4.871665 4.463055 6.051645 9.516040 47 H 9.757535 8.561706 8.811099 10.753996 13.285804 48 H 7.827153 7.163689 6.518238 8.116567 11.943046 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485520 7.610423 0.000000 44 H 5.807398 4.167790 9.291561 0.000000 45 H 11.655245 9.150358 2.249900 10.011784 0.000000 46 H 8.507504 8.072032 4.798735 7.528528 4.298429 47 H 13.207488 11.062084 4.700787 11.199847 2.451540 48 H 10.549762 10.209269 6.348170 9.061864 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367173896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2347 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2365 1751. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000003093 -0.000002148 2 9 0.000000318 -0.000002330 -0.000000740 3 9 -0.000000153 0.000001411 -0.000000201 4 8 -0.000000204 0.000001490 0.000000588 5 7 0.000000036 -0.000000998 0.000002902 6 7 0.000000127 -0.000000176 -0.000001522 7 7 -0.000000243 0.000000333 0.000003802 8 7 -0.000000114 -0.000001085 0.000005266 9 7 -0.000000318 0.000002447 -0.000000022 10 6 -0.000000009 0.000000086 0.000000117 11 6 0.000000089 -0.000000382 -0.000001749 12 6 0.000000085 -0.000001331 0.000001324 13 6 -0.000000038 0.000000412 0.000000005 14 6 -0.000000027 0.000001087 -0.000002862 15 6 0.000000078 -0.000001139 -0.000001521 16 6 0.000000096 -0.000000788 -0.000000402 17 6 -0.000000268 0.000001985 0.000000322 18 6 0.000000268 -0.000001231 -0.000001216 19 6 0.000000059 -0.000000487 -0.000000515 20 6 -0.000000299 0.000002339 0.000000289 21 6 0.000000118 -0.000001940 0.000003876 22 6 0.000000348 -0.000002845 -0.000001908 23 6 -0.000000119 0.000001090 -0.000000119 24 6 0.000000100 -0.000000444 -0.000001166 25 6 -0.000000171 0.000000236 0.000005119 26 6 0.000000249 -0.000001339 -0.000001295 27 6 -0.000000119 0.000001245 -0.000000800 28 6 0.000000087 -0.000000611 -0.000001011 29 6 -0.000000204 0.000001985 -0.000000461 30 6 -0.000000106 0.000001060 -0.000000548 31 6 -0.000000173 0.000001837 -0.000000307 32 1 0.000000250 -0.000001364 -0.000002120 33 1 0.000000131 -0.000001504 0.000001434 34 1 0.000000273 -0.000002518 0.000000888 35 1 -0.000000152 0.000002079 -0.000002450 36 1 -0.000000081 0.000001576 -0.000002911 37 1 0.000000077 0.000000720 -0.000004105 38 1 -0.000000259 0.000001542 0.000001814 39 1 -0.000000382 0.000002941 0.000000652 40 1 0.000000218 -0.000001463 -0.000000808 41 1 -0.000000451 0.000003567 0.000000543 42 1 0.000000229 -0.000003040 0.000003470 43 1 0.000000508 -0.000003814 -0.000002072 44 1 -0.000000393 0.000001199 0.000006089 45 1 0.000000390 -0.000002635 -0.000001629 46 1 -0.000000226 0.000001931 -0.000000655 47 1 0.000000196 -0.000001320 -0.000001107 48 1 -0.000000398 0.000003279 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.26551673D-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= 5.36437091D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 0.00000 0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 -0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 0.00000 0.00000 2.04372 R43 2.61719 -0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 0.00000 0.00000 0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 0.00000 0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 -0.00000 1.86965 A3 2.09794 -0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 -0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 -0.00000 1.90846 A14 1.92573 -0.00000 0.00000 0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 0.00000 0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 0.00000 0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 0.00000 -0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89194 A23 1.87696 0.00000 0.00000 0.00000 0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 -0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A35 1.89056 0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 -0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 -0.00000 2.10797 A38 2.19319 0.00000 0.00000 0.00000 0.00000 2.19319 A39 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A40 2.04179 0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 -0.00000 -0.00000 2.15834 A42 2.13458 -0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 -0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 0.00000 0.00000 -0.00000 -0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 0.00000 0.00000 2.09558 A54 1.92710 -0.00000 0.00000 -0.00000 -0.00000 1.92710 A55 2.14406 0.00000 0.00000 0.00000 0.00000 2.14406 A56 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A57 1.92313 0.00000 0.00000 0.00000 0.00000 1.92313 A58 2.10534 -0.00000 0.00000 -0.00000 -0.00000 2.10534 A59 2.25472 -0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 -0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 -0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 0.00000 0.00000 0.00000 0.00000 2.12923 A63 2.12549 0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 -0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A68 2.15827 -0.00000 0.00000 -0.00000 -0.00000 2.15827 A69 2.11002 0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 0.00000 0.00000 0.00000 0.00000 2.10213 A71 2.07104 -0.00000 0.00000 -0.00000 -0.00000 2.07104 A72 2.11086 -0.00000 0.00000 0.00000 0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 0.00000 0.00000 0.00000 0.00000 2.09140 A76 2.09847 -0.00000 0.00000 -0.00000 -0.00000 2.09847 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 -0.00000 0.00000 -0.00000 -0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 -0.00000 0.00000 -0.00000 -0.00000 2.09190 A82 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A83 2.09628 -0.00000 0.00000 0.00000 0.00000 2.09628 A84 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 -0.00000 0.00000 -0.00000 -0.00000 0.00707 D2 3.12089 0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 -0.00000 0.00000 0.00000 0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 -0.00000 -0.00000 -2.80442 D6 -0.72515 0.00000 0.00000 -0.00000 -0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 -0.00000 -0.00000 1.39733 D8 3.11386 0.00000 0.00000 0.00000 0.00000 3.11387 D9 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 0.00000 0.00000 0.00000 0.00000 -0.98144 D11 1.10566 0.00000 0.00000 0.00000 0.00000 1.10567 D12 -3.11966 0.00000 0.00000 0.00000 0.00000 -3.11965 D13 2.12738 0.00000 0.00000 0.00000 0.00000 2.12738 D14 -2.06870 -0.00000 0.00000 0.00000 0.00000 -2.06870 D15 -0.01084 0.00000 0.00000 0.00000 0.00000 -0.01083 D16 -0.00376 -0.00000 0.00000 0.00000 0.00000 -0.00376 D17 -3.13851 0.00000 0.00000 0.00000 0.00000 -3.13851 D18 -3.11532 0.00000 0.00000 -0.00000 -0.00000 -3.11532 D19 0.03312 0.00000 0.00000 -0.00000 -0.00000 0.03312 D20 -0.00827 -0.00000 0.00000 0.00000 0.00000 -0.00827 D21 -3.12050 -0.00000 0.00000 -0.00000 -0.00000 -3.12050 D22 0.00539 0.00000 0.00000 0.00000 0.00000 0.00539 D23 -3.13687 0.00000 0.00000 0.00000 0.00000 -3.13687 D24 0.00592 -0.00000 0.00000 -0.00000 -0.00000 0.00592 D25 -3.14031 0.00000 0.00000 0.00000 0.00000 -3.14031 D26 0.00685 -0.00000 0.00000 -0.00000 -0.00000 0.00685 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13823 -0.00000 0.00000 -0.00000 -0.00000 3.13823 D30 -0.92395 0.00000 0.00000 0.00000 0.00000 -0.92394 D31 1.24704 0.00000 0.00000 0.00000 0.00000 1.24705 D32 -2.98836 0.00000 0.00000 0.00000 0.00000 -2.98836 D33 -2.99407 0.00000 0.00000 0.00000 0.00000 -2.99406 D34 -0.82308 0.00000 0.00000 0.00000 0.00000 -0.82307 D35 1.22471 0.00000 0.00000 0.00000 0.00000 1.22471 D36 1.17225 0.00000 0.00000 0.00000 0.00000 1.17225 D37 -2.93994 0.00000 0.00000 0.00000 0.00000 -2.93994 D38 -0.89216 0.00000 0.00000 0.00000 0.00000 -0.89216 D39 1.15759 -0.00000 0.00000 0.00000 0.00000 1.15759 D40 -0.92704 0.00000 0.00000 0.00000 0.00000 -0.92704 D41 -3.02707 0.00000 0.00000 0.00000 0.00000 -3.02707 D42 -3.07491 -0.00000 0.00000 0.00000 0.00000 -3.07491 D43 1.12365 -0.00000 0.00000 0.00000 0.00000 1.12365 D44 -0.97638 -0.00000 0.00000 0.00000 0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 0.00000 0.00000 -0.96842 D46 -3.05305 0.00000 0.00000 0.00000 0.00000 -3.05305 D47 1.13011 0.00000 0.00000 0.00000 0.00000 1.13011 D48 -3.09917 0.00000 0.00000 0.00000 0.00000 -3.09917 D49 0.04744 0.00000 0.00000 0.00000 0.00000 0.04745 D50 1.12381 0.00000 0.00000 0.00000 0.00000 1.12381 D51 -2.01276 0.00000 0.00000 0.00000 0.00000 -2.01276 D52 -0.98902 0.00000 0.00000 0.00000 0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 0.00000 0.00000 2.15760 D54 1.12783 -0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97539 -0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 -0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 -0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 -0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 -0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92810 0.00000 0.00000 0.00001 0.00001 1.92810 D64 -1.24483 0.00000 0.00000 0.00001 0.00001 -1.24482 D65 -2.17190 0.00000 0.00000 0.00001 0.00001 -2.17190 D66 0.93836 0.00000 0.00000 0.00001 0.00001 0.93836 D67 -0.10964 0.00000 0.00000 0.00001 0.00001 -0.10963 D68 3.00062 0.00000 0.00000 0.00001 0.00001 3.00063 D69 -0.00117 -0.00000 0.00000 -0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D71 3.13561 0.00000 0.00000 -0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 0.00000 -0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 0.00000 0.00000 0.00000 0.00000 0.00787 D75 0.00425 0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 0.00000 0.00000 -3.13847 D78 0.00313 -0.00000 0.00000 0.00000 0.00000 0.00314 D79 0.00211 0.00000 0.00000 0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 0.00000 0.00000 -0.00789 D85 0.00003 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0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 0.00000 -0.00000 -0.00000 -3.13938 D105 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.821017D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751409 -1.715069 2.562903 2 9 0 -3.569142 -1.141874 1.732323 3 9 0 -7.010476 -1.112018 -1.437603 4 8 0 -0.873477 0.289510 -1.258833 5 7 0 -2.130143 2.040755 0.730022 6 7 0 1.550128 -1.017931 0.230150 7 7 0 -1.822755 2.742856 -0.383058 8 7 0 -3.484039 3.761751 0.750009 9 7 0 8.660223 0.931300 -1.670412 10 6 0 -1.561189 -0.210103 -0.138949 11 6 0 -0.886814 -1.562562 0.256364 12 6 0 -1.437731 0.801623 1.025171 13 6 0 -3.038174 -0.457750 -0.476157 14 6 0 -0.805415 -2.514209 -0.940378 15 6 0 0.478304 -1.383669 0.866437 16 6 0 -3.968968 -0.907068 0.462175 17 6 0 -3.519364 -0.243094 -1.770073 18 6 0 2.652038 -0.968867 1.055484 19 6 0 -5.304216 -1.134342 0.171275 20 6 0 -4.851060 -0.457127 -2.113401 21 6 0 -3.121514 2.659977 1.389423 22 6 0 2.404126 -1.316523 2.361228 23 6 0 -5.722508 -0.899723 -1.130304 24 6 0 3.948660 -0.565587 0.491682 25 6 0 -2.664972 3.762543 -0.327581 26 6 0 5.114083 -0.524629 1.273148 27 6 0 4.033012 -0.209910 -0.863080 28 6 0 6.325899 -0.140932 0.723252 29 6 0 5.239885 0.175425 -1.424857 30 6 0 6.396324 0.212376 -0.632980 31 6 0 7.644066 0.608598 -1.204813 32 1 0 -1.527246 -2.012064 1.021193 33 1 0 -0.379675 1.026508 1.181813 34 1 0 -1.858856 0.401626 1.947323 35 1 0 -0.152157 -2.101192 -1.710366 36 1 0 -1.796921 -2.678411 -1.369968 37 1 0 -0.404166 -3.480221 -0.623014 38 1 0 -1.071866 1.244822 -1.315732 39 1 0 -2.815579 0.094657 -2.522321 40 1 0 -5.989143 -1.481693 0.935516 41 1 0 -5.210975 -0.287003 -3.121820 42 1 0 -3.534947 2.283567 2.314768 43 1 0 3.087241 -1.361462 3.197301 44 1 0 -2.679209 4.528683 -1.090763 45 1 0 5.081686 -0.795773 2.323091 46 1 0 3.134170 -0.240035 -1.468324 47 1 0 7.219920 -0.113495 1.336938 48 1 0 5.293122 0.448576 -2.473423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436843 0.000000 3 F 8.752976 4.678900 0.000000 4 O 4.611318 4.273463 6.297539 0.000000 5 N 5.076318 3.633794 6.201309 2.932851 0.000000 6 N 2.562360 5.336554 8.722052 3.130548 4.811427 7 N 5.931113 4.755611 6.548631 2.772547 1.351436 8 N 7.156896 5.001772 6.401174 4.786119 2.189809 9 N 9.352730 12.862116 15.805068 9.564138 11.109680 10 C 3.861740 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090359 6.369596 2.392942 3.841108 12 C 3.672968 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916031 4.082257 6.380921 2.822567 5.029198 15 C 1.749974 4.146087 7.839912 3.023841 4.306888 16 C 5.229521 1.352136 3.591926 3.738413 3.484635 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538014 6.260281 9.979987 4.401003 5.659770 19 C 6.536644 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661314 21 C 5.959666 3.843440 6.110978 4.205478 1.342037 22 C 1.712012 6.008823 10.154195 5.140706 5.872967 23 C 7.497744 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641247 11.141068 5.200818 6.618284 25 C 7.073245 5.395743 6.623964 4.017294 2.090244 26 C 4.702504 8.717238 12.437771 6.551689 7.704220 27 C 4.977126 8.086868 11.095157 4.947694 6.751885 28 C 6.077595 9.996597 13.545155 7.479637 8.732953 29 C 6.294649 9.449975 12.317833 6.116680 7.901916 30 C 6.767109 10.331465 13.496063 7.297099 8.826176 31 C 8.191692 11.722924 14.757043 8.523689 10.066272 32 H 2.767191 2.330724 6.076312 3.305022 4.107749 33 H 3.271544 3.895849 7.443262 2.596875 2.072909 34 H 3.416551 2.313806 6.347286 3.356036 2.059651 35 H 4.384786 4.944511 6.934653 2.537645 5.198428 36 H 4.784296 3.889205 5.444200 3.110250 5.176053 37 H 3.821150 4.586126 7.065074 3.851673 5.940613 38 H 5.208560 4.606880 6.390355 0.977352 2.436918 39 H 6.469777 4.494315 4.497759 2.325109 3.851604 40 H 6.938148 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195107 2.599123 4.755731 5.454051 42 H 5.867155 3.474775 6.139185 4.881630 2.131632 43 H 2.446142 6.819224 11.113436 6.186286 6.699526 44 H 8.006425 6.396641 7.120230 4.610803 3.131536 45 H 4.433273 8.677881 12.667407 7.033632 7.911652 46 H 4.909589 7.482770 10.182099 4.047906 6.143918 47 H 6.775667 10.845172 14.532698 8.509026 9.614199 48 H 7.118504 9.937684 12.445357 6.287088 8.240265 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961211 2.254297 0.000000 9 N 7.613481 10.715963 12.702480 0.000000 10 C 3.235601 2.974554 4.501469 10.398339 0.000000 11 C 2.497198 4.452131 5.944541 10.053742 1.562114 12 C 3.587497 2.428937 3.609079 10.452352 1.547258 13 C 4.676022 3.424878 4.416613 11.840954 1.535097 14 C 3.026146 5.383522 7.029943 10.099643 2.553896 15 C 1.299012 4.887158 6.495311 8.873471 2.558826 16 C 5.525084 4.317707 4.702752 12.939243 2.577695 17 C 5.504636 3.703807 4.731897 12.236482 2.548745 18 C 1.377602 5.989162 7.753934 6.865817 4.444511 19 C 6.855585 5.240278 5.255445 14.236019 3.867907 20 C 6.839732 4.733350 5.278900 13.589655 3.844831 21 C 6.057654 2.198939 1.324455 12.294725 3.606646 22 C 2.315159 6.471181 7.940742 7.774676 4.816510 23 C 7.399732 5.388397 5.502332 14.508870 4.333005 24 C 2.454786 6.709710 8.604511 5.395753 5.557203 25 C 6.397740 1.323696 1.353540 11.750710 4.127449 26 C 3.746061 7.844693 9.621561 4.833155 6.830242 27 C 2.830683 6.575657 8.653451 4.833759 5.640874 28 C 4.880602 8.714398 10.557772 3.511179 7.934377 29 C 4.216332 7.586694 9.679805 3.511461 6.932301 30 C 5.073881 8.603433 10.589254 2.591980 7.984020 31 C 6.468446 9.739150 11.730236 1.163398 9.302852 32 H 3.329306 4.966740 6.102419 10.940414 2.143396 33 H 2.968086 2.734438 4.159938 9.479663 2.160925 34 H 4.072469 3.303534 3.919849 11.136409 2.194391 35 H 2.799434 5.293151 7.178370 9.319638 2.833892 36 H 4.064518 5.510425 6.986870 11.066714 2.768306 37 H 3.257303 6.387226 7.988552 10.135172 3.502384 38 H 3.792711 1.917765 4.052259 9.743596 1.934182 39 H 5.279521 3.546138 4.960097 11.537754 2.710504 40 H 7.586384 6.078177 5.814092 15.073730 4.730559 41 H 7.581720 5.306684 5.862233 14.000035 4.714273 42 H 6.411203 3.228129 2.153158 12.900871 4.016820 43 H 3.359273 7.332971 8.684370 7.746581 5.836446 44 H 7.099087 2.103221 2.150437 11.910494 4.961049 45 H 4.111163 8.216839 9.829408 5.633541 7.108617 46 H 2.449312 5.886132 8.045868 5.652445 4.880014 47 H 5.847182 9.637796 11.398981 3.494314 8.904800 48 H 4.844581 7.763315 9.919991 3.495027 7.270847 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070787 0.000000 15 C 1.505902 2.910651 3.876274 2.488098 0.000000 16 C 3.157801 3.105439 1.395970 3.815511 4.490969 17 C 3.574599 3.638409 1.397082 3.634814 4.922748 18 C 3.676213 4.456653 5.914868 4.280832 2.221017 19 C 4.438924 4.407585 2.451916 4.835185 5.829489 20 C 4.749001 4.804778 2.442769 4.687730 6.175761 21 C 4.909944 2.534026 3.634221 6.128988 5.439051 22 C 3.914240 4.586006 6.197327 4.757751 2.438790 23 C 5.074065 5.089200 2.798017 5.178845 6.532323 24 C 4.942787 5.582749 7.054374 5.333774 3.585118 25 C 5.644430 3.478952 4.239367 6.575035 6.147306 26 C 6.174296 6.689298 8.338096 6.625600 4.732210 27 C 5.223746 5.875179 7.086100 5.359678 4.123699 28 C 7.366292 7.826463 9.445889 7.697775 5.979906 29 C 6.586619 7.140400 8.356267 6.634342 5.509397 30 C 7.548870 8.029265 9.459567 7.706737 6.310196 31 C 8.923278 9.353562 10.760032 9.011968 7.720580 32 H 1.094152 2.815113 2.634549 2.149639 2.107382 33 H 2.795877 1.092974 3.466915 4.149894 2.577701 34 H 2.768076 1.089821 2.828883 4.236821 3.133355 35 H 2.167457 4.190728 3.543059 1.090968 2.748133 36 H 2.172180 4.239852 2.696467 1.092976 3.443038 37 H 2.164179 4.703080 4.011844 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787109 3.751514 39 H 3.766643 3.870783 2.131076 3.653695 4.951646 40 H 5.147966 5.092831 3.427755 5.608574 6.468559 41 H 5.633609 5.711393 3.427791 5.397045 7.033973 42 H 5.103170 2.873593 3.943460 6.408196 5.626053 43 H 4.947997 5.465571 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036974 7.289447 6.982580 45 H 6.362572 6.836597 8.595474 6.947028 4.864009 46 H 4.570770 5.310824 6.255367 4.579402 3.716535 47 H 8.305816 8.711462 10.422779 8.680760 6.876344 48 H 7.048974 7.594023 8.615161 6.951293 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647823 6.826179 0.000000 19 C 1.385338 2.783675 8.006945 0.000000 20 C 2.759370 1.391796 8.160893 2.425636 0.000000 21 C 3.781770 4.309121 6.827439 4.543669 4.997743 22 C 6.662611 7.301207 1.373788 8.015461 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925044 7.809669 1.470285 9.275875 9.177870 25 C 4.912168 4.342338 7.250497 5.585154 5.076785 26 C 9.127199 9.158432 2.511254 10.494133 10.525082 27 C 8.140886 7.606716 2.482740 9.439719 8.975030 28 C 10.326637 10.156590 3.780624 11.685509 11.535640 29 C 9.462329 8.776034 3.762771 10.744356 10.134169 30 C 10.482929 9.991061 4.273865 11.805215 11.364133 31 C 11.829567 11.210132 5.702428 13.137330 12.573363 32 H 2.737795 3.858620 4.307650 3.969667 4.826100 33 H 4.140003 4.492568 3.631633 5.471888 5.749164 34 H 2.893254 4.122134 4.798103 4.169418 5.116661 35 H 4.551255 3.846320 4.098243 5.569478 4.994505 36 H 3.348461 3.009594 5.347765 4.130459 3.848968 37 H 4.528417 4.636722 4.297050 5.490403 5.579894 38 H 4.023032 2.900097 4.938678 5.077833 4.220806 39 H 3.352756 1.084097 6.620166 3.867713 2.148223 40 H 2.152987 3.867059 8.657216 1.083440 3.411871 41 H 3.843447 2.165802 8.929825 3.401640 1.084155 42 H 3.714920 4.803144 7.102317 4.405335 5.371428 43 H 7.581391 8.341030 2.220566 8.923282 9.593644 44 H 5.798490 4.892564 7.953088 6.368143 5.533626 45 H 9.240657 9.541357 2.745902 10.611875 10.883776 46 H 7.390963 6.660374 2.670815 8.642593 8.014184 47 H 11.251053 11.180454 4.655795 12.619623 12.559120 48 H 9.810292 8.867527 4.630082 11.036468 10.190895 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077958 8.854755 0.000000 24 C 7.822888 2.538640 9.811930 0.000000 25 C 2.090977 7.663052 5.632905 7.946323 0.000000 26 C 8.830646 3.025704 11.106259 1.403773 9.025292 27 C 8.031020 3.778098 9.783528 1.403212 7.805776 28 C 9.876361 4.409681 12.213744 2.425948 9.857847 29 C 9.165488 4.960028 11.018927 2.426825 8.749754 30 C 10.033449 5.219239 12.179909 2.803774 9.736737 31 C 11.262146 6.624176 13.451612 4.232355 10.816339 32 H 4.950278 4.211313 4.844219 5.688429 6.038187 33 H 3.198282 3.824965 6.132056 4.663211 3.871272 34 H 2.646830 4.614799 5.108141 6.064787 4.137726 35 H 6.410500 4.871156 5.727898 4.901408 6.527613 36 H 6.153631 5.781467 4.316410 6.398552 6.582247 37 H 7.009702 4.633983 5.933049 5.355813 7.593165 38 H 3.677171 5.671247 5.124639 5.634715 3.139005 39 H 4.687879 7.286000 3.372942 7.434721 4.277027 40 H 5.057940 8.515098 2.162728 9.989804 6.336209 41 H 5.779434 9.439994 2.145514 9.850580 5.539741 42 H 1.081145 6.945171 5.175643 8.212534 3.150593 43 H 7.615054 1.080595 9.826141 2.948870 8.471611 44 H 3.136721 8.480740 6.223409 8.507901 1.081489 45 H 8.950220 2.727996 11.343162 2.165823 9.370967 46 H 7.463939 4.044411 8.887642 2.147325 7.138066 47 H 10.707015 5.068365 13.198935 3.408810 10.747344 48 H 9.519348 5.902180 11.178819 3.409979 8.883597 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718393 2.452915 2.452783 1.428581 32 H 6.810522 6.141231 8.078478 7.520793 8.394485 33 H 5.709269 5.018180 6.821871 6.252881 7.061901 34 H 7.066424 6.556406 8.293549 7.862245 8.651114 35 H 6.254614 4.670169 7.192380 5.859916 7.028226 36 H 7.706285 6.351264 8.763594 7.593684 8.719465 37 H 6.540798 5.517347 7.632632 6.772150 7.738349 38 H 6.935361 5.327375 7.797737 6.402634 7.570070 39 H 8.812982 7.053300 9.703395 8.130280 9.404394 40 H 11.149512 10.261383 12.389632 11.593467 12.598803 41 H 11.224039 9.516257 12.161636 10.597830 11.881629 42 H 9.152960 8.578471 10.278493 9.768661 10.564526 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584333 8.219490 10.304753 9.042927 10.060088 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381590 3.252020 0.000000 34 H 10.014207 2.606450 1.778893 0.000000 35 H 8.269198 3.059450 4.266026 4.749276 0.000000 36 H 9.998197 2.496877 4.716629 4.527128 1.776036 37 H 9.046047 2.473906 4.854751 4.877653 1.774137 38 H 8.739826 4.034339 2.600869 3.460905 3.492479 39 H 10.554816 4.319093 4.530185 4.581186 3.546103 40 H 13.957604 4.494125 6.149623 4.650797 6.438547 41 H 13.028012 5.806053 6.602123 6.116137 5.556539 42 H 11.839059 4.914941 3.580437 2.546762 6.846247 43 H 6.635088 5.143173 4.667344 5.397667 5.926728 44 H 11.043101 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844873 5.869385 7.053091 6.735429 46 H 4.596605 5.573741 4.579789 6.083477 3.784499 47 H 2.676157 8.956405 7.686191 9.113842 8.220981 48 H 2.676175 8.048883 6.773137 8.408092 6.060911 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990037 4.822003 0.000000 39 H 3.171039 4.711903 2.412316 0.000000 40 H 4.931745 6.133115 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420221 7.187045 4.508470 5.357821 4.701340 43 H 6.815376 5.592305 6.667710 8.347314 9.354725 44 H 7.266263 8.338893 3.663046 4.661388 7.154445 45 H 8.031080 6.780883 7.434465 9.307936 11.178511 46 H 5.501910 4.871671 4.463051 6.051648 9.516039 47 H 9.757539 8.561714 8.811096 10.753997 13.285799 48 H 7.827157 7.163697 6.518231 8.116569 11.943045 41 42 43 44 45 41 H 0.000000 42 H 6.242868 0.000000 43 H 10.485521 7.610419 0.000000 44 H 5.807397 4.167790 9.291569 0.000000 45 H 11.655247 9.150342 2.249901 10.011779 0.000000 46 H 8.507509 8.072019 4.798736 7.528519 4.298429 47 H 13.207490 11.062063 4.700788 11.199836 2.451540 48 H 10.549766 10.209250 6.348170 9.061848 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369143038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3574 3021. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000340 -0.000003192 -0.000002075 2 9 0.000000306 -0.000002333 -0.000000767 3 9 -0.000000167 0.000001403 -0.000000208 4 8 -0.000000200 0.000001466 0.000000628 5 7 -0.000000013 -0.000001064 0.000002995 6 7 0.000000016 -0.000000304 -0.000001247 7 7 -0.000000126 0.000000393 0.000003731 8 7 -0.000000023 -0.000001172 0.000005264 9 7 -0.000000265 0.000002453 -0.000000053 10 6 -0.000000004 0.000000069 0.000000065 11 6 0.000000153 -0.000000407 -0.000001604 12 6 0.000000148 -0.000001378 0.000001297 13 6 -0.000000069 0.000000412 0.000000019 14 6 -0.000000011 0.000001104 -0.000002859 15 6 0.000000320 -0.000000987 -0.000001763 16 6 0.000000129 -0.000000779 -0.000000420 17 6 -0.000000255 0.000001990 0.000000350 18 6 0.000000165 -0.000001154 -0.000001722 19 6 0.000000098 -0.000000497 -0.000000463 20 6 -0.000000284 0.000002348 0.000000271 21 6 0.000000020 -0.000001816 0.000003840 22 6 0.000000442 -0.000002788 -0.000001831 23 6 -0.000000148 0.000001084 -0.000000147 24 6 0.000000093 -0.000000432 -0.000001203 25 6 -0.000000303 0.000000278 0.000005181 26 6 0.000000202 -0.000001342 -0.000001298 27 6 -0.000000123 0.000001226 -0.000000707 28 6 0.000000142 -0.000000601 -0.000001034 29 6 -0.000000219 0.000001975 -0.000000417 30 6 -0.000000085 0.000001069 -0.000000617 31 6 -0.000000313 0.000001800 -0.000000226 32 1 0.000000250 -0.000001349 -0.000002144 33 1 0.000000120 -0.000001493 0.000001439 34 1 0.000000265 -0.000002505 0.000000888 35 1 -0.000000163 0.000002066 -0.000002443 36 1 -0.000000071 0.000001575 -0.000002911 37 1 0.000000068 0.000000729 -0.000004114 38 1 -0.000000264 0.000001548 0.000001807 39 1 -0.000000381 0.000002954 0.000000663 40 1 0.000000206 -0.000001472 -0.000000811 41 1 -0.000000461 0.000003568 0.000000542 42 1 0.000000241 -0.000003050 0.000003439 43 1 0.000000596 -0.000003807 -0.000001962 44 1 -0.000000371 0.000001175 0.000006101 45 1 0.000000375 -0.000002644 -0.000001617 46 1 -0.000000190 0.000001936 -0.000000637 47 1 0.000000209 -0.000001325 -0.000001101 48 1 -0.000000394 0.000003269 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006101 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000025 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 Trust test= 0.00D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.69211223D-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= 5.36437091D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 0.00000 0.00000 1.94721 A22 1.89194 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19318 A39 2.08305 0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 0.00000 0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 -0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 0.00000 0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 0.00000 0.00000 2.07765 A47 2.20561 -0.00000 0.00000 -0.00000 -0.00000 2.20561 A48 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 0.00000 0.00000 2.11040 A50 2.12407 -0.00000 0.00000 -0.00000 -0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 0.00000 0.00000 2.12112 A53 2.09558 -0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 -0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D5 -2.80442 0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 -0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11387 0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00001 -0.00001 -0.98144 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3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.543189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715032 2.562909 2 9 0 -3.569148 -1.141896 1.732312 3 9 0 -7.010466 -1.112034 -1.437632 4 8 0 -0.873476 0.289531 -1.258817 5 7 0 -2.130165 2.040755 0.730043 6 7 0 1.550133 -1.017926 0.230148 7 7 0 -1.822770 2.742868 -0.383028 8 7 0 -3.484073 3.761742 0.750031 9 7 0 8.660241 0.931240 -1.670435 10 6 0 -1.561192 -0.210093 -0.138941 11 6 0 -0.886810 -1.562551 0.256367 12 6 0 -1.437747 0.801626 1.025187 13 6 0 -3.038173 -0.457747 -0.476159 14 6 0 -0.805406 -2.514192 -0.940379 15 6 0 0.478307 -1.383653 0.866439 16 6 0 -3.968969 -0.907081 0.462164 17 6 0 -3.519358 -0.243082 -1.770075 18 6 0 2.652041 -0.968851 1.055483 19 6 0 -5.304213 -1.134361 0.171255 20 6 0 -4.851051 -0.457120 -2.113411 21 6 0 -3.121547 2.659965 1.389439 22 6 0 2.404128 -1.316488 2.361231 23 6 0 -5.722500 -0.899733 -1.130323 24 6 0 3.948667 -0.565585 0.491677 25 6 0 -2.664995 3.762549 -0.327550 26 6 0 5.114085 -0.524602 1.273149 27 6 0 4.033026 -0.209947 -0.863096 28 6 0 6.325904 -0.140921 0.723248 29 6 0 5.239902 0.175372 -1.424876 30 6 0 6.396336 0.212347 -0.632993 31 6 0 7.644081 0.608552 -1.204831 32 1 0 -1.527240 -2.012059 1.021194 33 1 0 -0.379694 1.026516 1.181838 34 1 0 -1.858876 0.401620 1.947334 35 1 0 -0.152150 -2.101169 -1.710366 36 1 0 -1.796912 -2.678398 -1.369969 37 1 0 -0.404153 -3.480204 -0.623020 38 1 0 -1.071868 1.244843 -1.315710 39 1 0 -2.815572 0.094683 -2.522316 40 1 0 -5.989142 -1.481725 0.935489 41 1 0 -5.210962 -0.286989 -3.121831 42 1 0 -3.534987 2.283543 2.314776 43 1 0 3.087243 -1.361419 3.197306 44 1 0 -2.679229 4.528695 -1.090726 45 1 0 5.081681 -0.795713 2.323100 46 1 0 3.134187 -0.240091 -1.468344 47 1 0 7.219921 -0.113465 1.336939 48 1 0 5.293145 0.448492 -2.473451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752980 4.678900 0.000000 4 O 4.611304 4.273463 6.297539 0.000000 5 N 5.076299 3.633798 6.201309 2.932851 0.000000 6 N 2.562360 5.336562 8.722052 3.130550 4.811446 7 N 5.931090 4.755617 6.548637 2.772549 1.351436 8 N 7.156877 5.001778 6.401172 4.786118 2.189809 9 N 9.352730 12.862135 15.805069 9.564151 11.109733 10 C 3.861731 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672951 2.969878 6.386138 2.407761 1.449826 13 C 5.017733 2.372201 4.139037 2.420101 2.919232 14 C 3.916039 4.082247 6.380915 2.822570 5.029198 15 C 1.749974 4.146091 7.839913 3.023835 4.306890 16 C 5.229522 1.352136 3.591926 3.738413 3.484638 17 C 6.259461 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260290 9.979988 4.400998 5.659782 19 C 6.536648 2.333969 2.345274 4.868676 4.524179 20 C 7.405261 4.111178 2.355560 4.136293 4.661312 21 C 5.959650 3.843443 6.110973 4.205477 1.342037 22 C 1.712012 6.008830 10.154197 5.140694 5.872961 23 C 7.497747 3.590300 1.341031 4.994387 5.001231 24 C 3.979156 7.641259 11.141069 5.200818 6.618309 25 C 7.073223 5.395749 6.623968 4.017294 2.090244 26 C 4.702503 8.717248 12.437770 6.551683 7.704231 27 C 4.977127 8.086885 11.095159 4.947710 6.751938 28 C 6.077595 9.996610 13.545155 7.479635 8.732975 29 C 6.294650 9.449994 12.317836 6.116698 7.901975 30 C 6.767109 10.331481 13.496064 7.297108 8.826220 31 C 8.191692 11.722942 14.757044 8.523700 10.066321 32 H 2.767193 2.330721 6.076318 3.305023 4.107747 33 H 3.271520 3.895851 7.443262 2.596876 2.072908 34 H 3.416539 2.313808 6.347284 3.356036 2.059651 35 H 4.384793 4.944503 6.934642 2.537648 5.198430 36 H 4.784303 3.889191 5.444191 3.110256 5.176051 37 H 3.821165 4.586116 7.065068 3.851676 5.940613 38 H 5.208541 4.606883 6.390358 0.977352 2.436918 39 H 6.469771 4.494314 4.497759 2.325109 3.851599 40 H 6.938154 2.570367 2.609880 5.841436 5.228937 41 H 8.360949 5.195107 2.599123 4.755732 5.454048 42 H 5.867144 3.474776 6.139174 4.881628 2.131632 43 H 2.446142 6.819232 11.113440 6.186272 6.699516 44 H 8.006401 6.396648 7.120238 4.610803 3.131536 45 H 4.433271 8.677886 12.667405 7.033617 7.911643 46 H 4.909591 7.482791 10.182103 4.047934 6.143986 47 H 6.775666 10.845183 14.532697 8.509021 9.614213 48 H 7.118505 9.937706 12.445360 6.287115 8.240340 6 7 8 9 10 6 N 0.000000 7 N 5.088814 0.000000 8 N 6.961230 2.254297 0.000000 9 N 7.613482 10.716012 12.702549 0.000000 10 C 3.235608 2.974556 4.501468 10.398356 0.000000 11 C 2.497197 4.452132 5.944541 10.053742 1.562114 12 C 3.587517 2.428937 3.609078 10.452394 1.547258 13 C 4.676026 3.424882 4.416611 11.840965 1.535097 14 C 3.026138 5.383526 7.029942 10.099626 2.553896 15 C 1.299012 4.887157 6.495313 8.873471 2.558826 16 C 5.525088 4.317713 4.702754 12.939256 2.577695 17 C 5.504636 3.703810 4.731891 12.236486 2.548745 18 C 1.377602 5.989166 7.753948 6.865816 4.444513 19 C 6.855588 5.240285 5.255447 14.236028 3.867907 20 C 6.839731 4.733353 5.278894 13.589657 3.844831 21 C 6.057675 2.198940 1.324455 12.294789 3.606645 22 C 2.315159 6.471167 7.940736 7.774675 4.816506 23 C 7.399733 5.388403 5.502330 14.508874 4.333005 24 C 2.454786 6.709728 8.604540 5.395753 5.557211 25 C 6.397755 1.323696 1.353540 11.750771 4.127450 26 C 3.746061 7.844695 9.621575 4.833155 6.830244 27 C 2.830684 6.575707 8.653511 4.833758 5.640893 28 C 4.880602 8.714412 10.557800 3.511179 7.934383 29 C 4.216333 7.586752 9.679876 3.511460 6.932322 30 C 5.073881 8.603471 10.589308 2.591979 7.984034 31 C 6.468447 9.739195 11.730298 1.163398 9.302868 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968111 2.734436 4.159938 9.479713 2.160925 34 H 4.072490 3.303534 3.919849 11.136452 2.194391 35 H 2.799425 5.293155 7.178369 9.319621 2.833892 36 H 4.064511 5.510430 6.986867 11.066698 2.768306 37 H 3.257290 6.387229 7.988551 10.135144 3.502384 38 H 3.792715 1.917766 4.052258 9.743620 1.934183 39 H 5.279520 3.546138 4.960088 11.537755 2.710504 40 H 7.586388 6.078185 5.814096 15.073741 4.730559 41 H 7.581718 5.306687 5.862225 14.000032 4.714273 42 H 6.411226 3.228129 2.153158 12.900939 4.016817 43 H 3.359273 7.332952 8.684360 7.746579 5.836440 44 H 7.099099 2.103221 2.150437 11.910555 4.961050 45 H 4.111162 8.216819 9.829398 5.633541 7.108611 46 H 2.449313 5.886202 8.045944 5.652444 4.880041 47 H 5.847182 9.637800 11.398999 3.494314 8.904803 48 H 4.844581 7.763393 9.920081 3.495027 7.270874 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070784 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914870 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687728 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439055 22 C 3.914240 4.586003 6.197326 4.757755 2.438790 23 C 5.074065 5.089200 2.798017 5.178839 6.532324 24 C 4.942787 5.582772 7.054379 5.333766 3.585118 25 C 5.644430 3.478952 4.239369 6.575037 6.147305 26 C 6.174295 6.689310 8.338097 6.625598 4.732210 27 C 5.223746 5.875223 7.086112 5.359659 4.123700 28 C 7.366292 7.826483 9.445893 7.697769 5.979906 29 C 6.586619 7.140447 8.356280 6.634323 5.509398 30 C 7.548870 8.029300 9.459576 7.706724 6.310196 31 C 8.923278 9.353601 10.760042 9.011953 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149897 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167457 4.190731 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092975 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410416 2.733132 3.787112 3.751508 39 H 3.766646 3.870781 2.131076 3.653699 4.951644 40 H 5.147964 5.092832 3.427755 5.608564 6.468562 41 H 5.633611 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943453 6.408191 5.626059 43 H 4.947997 5.465564 7.199422 5.796726 3.498568 44 H 6.490817 4.461996 5.036978 7.289450 6.982578 45 H 6.362571 6.836593 8.595469 6.947032 4.864008 46 H 4.570771 5.310881 6.255385 4.579375 3.716537 47 H 8.305816 8.711475 10.422780 8.680757 6.876344 48 H 7.048974 7.594081 8.615179 6.951268 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826177 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781769 4.309113 6.827456 4.543668 4.997735 22 C 6.662614 7.301204 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655373 1.387127 1.386287 24 C 7.925052 7.809669 1.470285 9.275881 9.177869 25 C 4.912173 4.342337 7.250504 5.585160 5.076785 26 C 9.127204 9.158428 2.511254 10.494137 10.525078 27 C 8.140899 7.606722 2.482740 9.439728 8.975032 28 C 10.326644 10.156588 3.780624 11.685514 11.535638 29 C 9.462343 8.776041 3.762771 10.744366 10.134172 30 C 10.482940 9.991064 4.273865 11.805223 11.364133 31 C 11.829579 11.210136 5.702427 13.137339 12.573364 32 H 2.737797 3.858627 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631649 5.471888 5.749163 34 H 2.893254 4.122132 4.798121 4.169418 5.116659 35 H 4.551246 3.846316 4.098238 5.569467 4.994498 36 H 3.348448 3.009596 5.347761 4.130445 3.848967 37 H 4.528410 4.636723 4.297043 5.490395 5.579893 38 H 4.023034 2.900099 4.938674 5.077836 4.220808 39 H 3.352756 1.084097 6.620161 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083441 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714915 4.803133 7.102339 4.405328 5.371415 43 H 7.581395 8.341026 2.220567 8.923288 9.593642 44 H 5.798496 4.892564 7.953092 6.368151 5.533629 45 H 9.240657 9.541349 2.745902 10.611876 10.883769 46 H 7.390979 6.660384 2.670816 8.642604 8.014190 47 H 11.251059 11.180450 4.655795 12.619627 12.559115 48 H 9.810309 8.867538 4.630082 11.036480 10.190901 21 22 23 24 25 21 C 0.000000 22 C 6.876746 0.000000 23 C 5.077953 8.854757 0.000000 24 C 7.822919 2.538640 9.811932 0.000000 25 C 2.090977 7.663040 5.632908 7.946345 0.000000 26 C 8.830664 3.025703 11.106259 1.403773 9.025297 27 C 8.031078 3.778098 9.783533 1.403212 7.805832 28 C 9.876391 4.409680 12.213745 2.425948 9.857866 29 C 9.165555 4.960027 11.018933 2.426825 8.749820 30 C 10.033502 5.219238 12.179912 2.803774 9.736783 31 C 11.262206 6.624175 13.451616 4.232354 10.816393 32 H 4.950275 4.211314 4.844224 5.688429 6.038186 33 H 3.198283 3.824958 6.132056 4.663240 3.871270 34 H 2.646830 4.614803 5.108139 6.064814 4.137726 35 H 6.410500 4.871159 5.727888 4.901399 6.527615 36 H 6.153625 5.781469 4.316402 6.398545 6.582249 37 H 7.009700 4.633989 5.933044 5.355799 7.593167 38 H 3.677171 5.671231 5.124642 5.634720 3.139006 39 H 4.687869 7.285993 3.372942 7.434717 4.277022 40 H 5.057941 8.515106 2.162728 9.989811 6.336216 41 H 5.779425 9.439991 2.145514 9.850576 5.539739 42 H 1.081145 6.945176 5.175632 8.212569 3.150593 43 H 7.615049 1.080595 9.826144 2.948869 8.471593 44 H 3.136721 8.480725 6.223415 8.507919 1.081489 45 H 8.950216 2.727994 11.343160 2.165823 9.370949 46 H 7.464011 4.044412 8.887649 2.147325 7.138141 47 H 10.707037 5.068364 13.198935 3.408811 10.747352 48 H 9.519431 5.902180 11.178826 3.409979 8.883685 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709283 5.018235 6.821895 6.252939 7.061944 34 H 7.066441 6.556450 8.293573 7.862292 8.651152 35 H 6.254611 4.670149 7.192374 5.859895 7.028212 36 H 7.706282 6.351248 8.763589 7.593666 8.719452 37 H 6.540794 5.517315 7.632621 6.772116 7.738325 38 H 6.935355 5.327403 7.797739 6.402666 7.570088 39 H 8.812974 7.053304 9.703390 8.130285 9.404394 40 H 11.149518 10.261393 12.389640 11.593478 12.598813 41 H 11.224033 9.516257 12.161631 10.597830 11.881625 42 H 9.152984 8.578530 10.278529 9.768728 10.564581 43 H 2.917316 4.325188 4.254351 5.325432 5.300757 44 H 9.584334 8.219544 10.304767 9.042992 10.060132 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381637 3.252016 0.000000 34 H 10.014248 2.606446 1.778893 0.000000 35 H 8.269182 3.059450 4.266033 4.749277 0.000000 36 H 9.998183 2.496876 4.716631 4.527123 1.776036 37 H 9.046021 2.473906 4.854753 4.877652 1.774137 38 H 8.739847 4.034339 2.600869 3.460905 3.492482 39 H 10.554817 4.319099 4.530184 4.581184 3.546102 40 H 13.957615 4.494127 6.149624 4.650798 6.438535 41 H 13.028009 5.806061 6.602122 6.116135 5.556533 42 H 11.839121 4.914936 3.580439 2.546762 6.846244 43 H 6.635086 5.143174 4.667332 5.397668 5.926731 44 H 11.043155 6.969128 4.766305 5.189946 7.122161 45 H 4.580846 6.844873 5.869379 7.053094 6.735432 46 H 4.596604 5.573740 4.579860 6.083529 3.784469 47 H 2.676157 8.956404 7.686206 9.113860 8.220978 48 H 2.676175 8.048882 6.773208 8.408147 6.060884 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990044 4.822005 0.000000 39 H 3.171048 4.711908 2.412316 0.000000 40 H 4.931730 6.133105 6.056538 4.951063 0.000000 41 H 4.521460 6.288569 4.768719 2.498597 4.300559 42 H 6.420211 7.187040 4.508468 5.357810 4.701336 43 H 6.815380 5.592314 6.667692 8.347306 9.354734 44 H 7.266268 8.338896 3.663047 4.661385 7.154455 45 H 8.031083 6.780890 7.434445 9.307924 11.178515 46 H 5.501887 4.871627 4.463097 6.051658 9.516050 47 H 9.757536 8.561710 8.811091 10.753990 13.285807 48 H 7.827134 7.163654 6.518277 8.116579 11.943057 41 42 43 44 45 41 H 0.000000 42 H 6.242854 0.000000 43 H 10.485518 7.610423 0.000000 44 H 5.807398 4.167790 9.291547 0.000000 45 H 11.655238 9.150347 2.249898 10.011755 0.000000 46 H 8.507511 8.072089 4.798736 7.528594 4.298429 47 H 13.207483 11.062092 4.700786 11.199838 2.451540 48 H 10.549768 10.209331 6.348170 9.061938 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623073 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3362686851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2531 995. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3140. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2360 2252. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003013 -0.000002097 2 9 0.000000311 -0.000002325 -0.000000749 3 9 -0.000000198 0.000001406 -0.000000213 4 8 -0.000000228 0.000001538 0.000000617 5 7 0.000000076 -0.000000900 0.000002891 6 7 0.000000076 -0.000000156 -0.000001321 7 7 -0.000000416 0.000000321 0.000003777 8 7 -0.000000172 -0.000001113 0.000005188 9 7 -0.000000388 0.000002435 0.000000019 10 6 -0.000000035 -0.000000021 0.000000113 11 6 0.000000094 -0.000000333 -0.000001760 12 6 0.000000085 -0.000001390 0.000001332 13 6 0.000000003 0.000000443 0.000000002 14 6 -0.000000045 0.000001116 -0.000002825 15 6 0.000000178 -0.000001199 -0.000001687 16 6 0.000000171 -0.000000774 -0.000000368 17 6 -0.000000235 0.000001976 0.000000364 18 6 0.000000324 -0.000001129 -0.000001366 19 6 -0.000000031 -0.000000488 -0.000000576 20 6 -0.000000325 0.000002336 0.000000276 21 6 0.000000165 -0.000001999 0.000003935 22 6 0.000000442 -0.000002916 -0.000001985 23 6 -0.000000037 0.000001098 -0.000000074 24 6 0.000000075 -0.000000459 -0.000001108 25 6 -0.000000002 0.000000286 0.000005103 26 6 0.000000037 -0.000001378 -0.000001374 27 6 -0.000000127 0.000001206 -0.000000647 28 6 0.000000057 -0.000000655 -0.000000865 29 6 -0.000000380 0.000001981 -0.000000550 30 6 -0.000000203 0.000001041 -0.000000504 31 6 0.000000197 0.000001941 -0.000000488 32 1 0.000000241 -0.000001378 -0.000002116 33 1 0.000000130 -0.000001497 0.000001429 34 1 0.000000268 -0.000002524 0.000000913 35 1 -0.000000155 0.000002073 -0.000002452 36 1 -0.000000094 0.000001561 -0.000002928 37 1 0.000000088 0.000000707 -0.000004113 38 1 -0.000000254 0.000001527 0.000001800 39 1 -0.000000395 0.000002931 0.000000623 40 1 0.000000227 -0.000001456 -0.000000801 41 1 -0.000000435 0.000003565 0.000000552 42 1 0.000000229 -0.000003040 0.000003496 43 1 0.000000509 -0.000003839 -0.000002032 44 1 -0.000000414 0.000001209 0.000006089 45 1 0.000000428 -0.000002647 -0.000001618 46 1 -0.000000215 0.000001950 -0.000000656 47 1 0.000000242 -0.000001326 -0.000001102 48 1 -0.000000370 0.000003308 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006089 RMS 0.000001650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000049 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= 4.55D-11 DEPred=-3.54D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-4.05146864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12219 0.87781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 -0.00000 -0.00000 0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 -0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 -0.00000 0.00000 2.06765 R22 2.06542 0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 -0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 -0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R47 2.65179 0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.150058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715043 2.562910 2 9 0 -3.569146 -1.141886 1.732317 3 9 0 -7.010468 -1.112031 -1.437623 4 8 0 -0.873475 0.289522 -1.258822 5 7 0 -2.130157 2.040756 0.730032 6 7 0 1.550131 -1.017927 0.230151 7 7 0 -1.822764 2.742863 -0.383043 8 7 0 -3.484062 3.761745 0.750015 9 7 0 8.660232 0.931265 -1.670428 10 6 0 -1.561191 -0.210097 -0.138943 11 6 0 -0.886812 -1.562555 0.256369 12 6 0 -1.437741 0.801626 1.025180 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805409 -2.514200 -0.940373 15 6 0 0.478306 -1.383657 0.866441 16 6 0 -3.968969 -0.907075 0.462169 17 6 0 -3.519359 -0.243089 -1.770074 18 6 0 2.652040 -0.968857 1.055485 19 6 0 -5.304214 -1.134354 0.171262 20 6 0 -4.851052 -0.457125 -2.113408 21 6 0 -3.121536 2.659971 1.389428 22 6 0 2.404128 -1.316500 2.361232 23 6 0 -5.722502 -0.899731 -1.130317 24 6 0 3.948664 -0.565586 0.491680 25 6 0 -2.664987 3.762546 -0.327568 26 6 0 5.114088 -0.524629 1.273144 27 6 0 4.033017 -0.209916 -0.863085 28 6 0 6.325906 -0.140941 0.723245 29 6 0 5.239891 0.175410 -1.424864 30 6 0 6.396330 0.212359 -0.632989 31 6 0 7.644074 0.608571 -1.204826 32 1 0 -1.527242 -2.012059 1.021198 33 1 0 -0.379687 1.026515 1.181828 34 1 0 -1.858869 0.401625 1.947330 35 1 0 -0.152153 -2.101181 -1.710362 36 1 0 -1.796916 -2.678405 -1.369963 37 1 0 -0.404157 -3.480211 -0.623011 38 1 0 -1.071867 1.244833 -1.315719 39 1 0 -2.815573 0.094670 -2.522318 40 1 0 -5.989143 -1.481712 0.935499 41 1 0 -5.210965 -0.286999 -3.121828 42 1 0 -3.534975 2.283555 2.314768 43 1 0 3.087243 -1.361432 3.197306 44 1 0 -2.679221 4.528689 -1.090747 45 1 0 5.081690 -0.795767 2.323089 46 1 0 3.134174 -0.240041 -1.468328 47 1 0 7.219928 -0.113506 1.336930 48 1 0 5.293128 0.448554 -2.473433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611309 4.273463 6.297539 0.000000 5 N 5.076308 3.633796 6.201309 2.932851 0.000000 6 N 2.562360 5.336559 8.722051 3.130548 4.811439 7 N 5.931099 4.755615 6.548635 2.772548 1.351436 8 N 7.156886 5.001775 6.401171 4.786118 2.189809 9 N 9.352730 12.862128 15.805066 9.564143 11.109711 10 C 3.861735 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672958 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916036 4.082250 6.380916 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229523 1.352136 3.591926 3.738413 3.484637 17 C 6.259463 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260288 9.979988 4.400999 5.659779 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661313 21 C 5.959658 3.843441 6.110974 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140698 5.872965 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641255 11.141068 5.200817 6.618300 25 C 7.073232 5.395747 6.623966 4.017294 2.090244 26 C 4.702503 8.717248 12.437772 6.551688 7.704236 27 C 4.977126 8.086876 11.095155 4.947697 6.751907 28 C 6.077595 9.996608 13.545155 7.479638 8.732974 29 C 6.294649 9.449984 12.317831 6.116685 7.901942 30 C 6.767109 10.331475 13.496062 7.297102 8.826202 31 C 8.191692 11.722935 14.757041 8.523694 10.066301 32 H 2.767192 2.330722 6.076316 3.305023 4.107748 33 H 3.271530 3.895850 7.443263 2.596875 2.072908 34 H 3.416546 2.313807 6.347285 3.356036 2.059651 35 H 4.384790 4.944505 6.934644 2.537647 5.198429 36 H 4.784300 3.889195 5.444193 3.110255 5.176052 37 H 3.821158 4.586120 7.065070 3.851675 5.940613 38 H 5.208548 4.606882 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851601 40 H 6.938153 2.570367 2.609880 5.841435 5.228936 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867150 3.474774 6.139176 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186277 6.699521 44 H 8.006412 6.396645 7.120234 4.610803 3.131536 45 H 4.433272 8.677890 12.667409 7.033629 7.911664 46 H 4.909590 7.482777 10.182095 4.047910 6.143940 47 H 6.775667 10.845184 14.532700 8.509027 9.614221 48 H 7.118504 9.937693 12.445353 6.287096 8.240295 6 7 8 9 10 6 N 0.000000 7 N 5.088808 0.000000 8 N 6.961223 2.254297 0.000000 9 N 7.613481 10.715991 12.702522 0.000000 10 C 3.235605 2.974555 4.501468 10.398348 0.000000 11 C 2.497197 4.452132 5.944541 10.053742 1.562114 12 C 3.587510 2.428937 3.609079 10.452377 1.547258 13 C 4.676024 3.424881 4.416611 11.840959 1.535096 14 C 3.026141 5.383525 7.029942 10.099633 2.553896 15 C 1.299012 4.887157 6.495313 8.873471 2.558826 16 C 5.525086 4.317711 4.702752 12.939250 2.577695 17 C 5.504635 3.703809 4.731891 12.236482 2.548745 18 C 1.377602 5.989165 7.753945 6.865816 4.444512 19 C 6.855586 5.240283 5.255444 14.236023 3.867907 20 C 6.839731 4.733352 5.278894 13.589653 3.844831 21 C 6.057667 2.198939 1.324455 12.294764 3.606645 22 C 2.315159 6.471173 7.940741 7.774675 4.816508 23 C 7.399732 5.388401 5.502329 14.508870 4.333005 24 C 2.454786 6.709721 8.604531 5.395753 5.557208 25 C 6.397749 1.323696 1.353540 11.750745 4.127450 26 C 3.746061 7.844704 9.621583 4.833155 6.830247 27 C 2.830683 6.575676 8.653477 4.833759 5.640881 28 C 4.880602 8.714414 10.557800 3.511179 7.934383 29 C 4.216332 7.586718 9.679837 3.511461 6.932309 30 C 5.073881 8.603455 10.589287 2.591980 7.984027 31 C 6.468446 9.739176 11.730274 1.163398 9.302861 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968102 2.734436 4.159939 9.479693 2.160925 34 H 4.072482 3.303534 3.919849 11.136435 2.194391 35 H 2.799429 5.293154 7.178368 9.319628 2.833892 36 H 4.064514 5.510429 6.986867 11.066704 2.768307 37 H 3.257295 6.387228 7.988551 10.135154 3.502384 38 H 3.792713 1.917766 4.052258 9.743608 1.934183 39 H 5.279519 3.546138 4.960089 11.537751 2.710504 40 H 7.586386 6.078183 5.814093 15.073736 4.730559 41 H 7.581717 5.306686 5.862226 14.000030 4.714273 42 H 6.411217 3.228129 2.153158 12.900913 4.016817 43 H 3.359273 7.332960 8.684367 7.746580 5.836443 44 H 7.099094 2.103221 2.150437 11.910529 4.961050 45 H 4.111162 8.216844 9.829424 5.633541 7.108619 46 H 2.449312 5.886152 8.045892 5.652444 4.880021 47 H 5.847182 9.637812 11.399010 3.494314 8.904806 48 H 4.844581 7.763344 9.920026 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815505 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456663 5.914870 4.280828 2.221017 19 C 4.438924 4.407585 2.451916 4.835178 5.829491 20 C 4.749002 4.804777 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586006 6.197327 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532324 24 C 4.942787 5.582764 7.054376 5.333769 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689313 8.338099 6.625595 4.732210 27 C 5.223745 5.875198 7.086103 5.359670 4.123699 28 C 7.366291 7.826481 9.445893 7.697768 5.979905 29 C 6.586619 7.140422 8.356271 6.634333 5.509397 30 C 7.548870 8.029286 9.459571 7.706728 6.310196 31 C 8.923277 9.353585 10.760036 9.011958 7.720579 32 H 1.094152 2.815111 2.634552 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133360 35 H 2.167457 4.190730 3.543054 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766645 3.870781 2.131076 3.653697 4.951644 40 H 5.147964 5.092832 3.427755 5.608567 6.468561 41 H 5.633610 5.711392 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465568 7.199423 5.796724 3.498568 44 H 6.490816 4.461997 5.036976 7.289449 6.982578 45 H 6.362571 6.836608 8.595476 6.947023 4.864008 46 H 4.570771 5.310843 6.255370 4.579394 3.716536 47 H 8.305816 8.711480 10.422783 8.680753 6.876344 48 H 7.048974 7.594048 8.615165 6.951284 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647827 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309115 6.827452 4.543667 4.997737 22 C 6.662614 7.301205 1.373788 8.015465 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925049 7.809667 1.470285 9.275878 9.177868 25 C 4.912171 4.342337 7.250502 5.585158 5.076784 26 C 9.127205 9.158431 2.511253 10.494138 10.525081 27 C 8.140891 7.606715 2.482739 9.439721 8.975027 28 C 10.326643 10.156590 3.780624 11.685514 11.535639 29 C 9.462334 8.776034 3.762771 10.744358 10.134166 30 C 10.482935 9.991061 4.273865 11.805219 11.364131 31 C 11.829574 11.210132 5.702427 13.137335 12.573361 32 H 2.737797 3.858625 4.307650 3.969669 4.826105 33 H 4.140003 4.492567 3.631644 5.471888 5.749163 34 H 2.893255 4.122132 4.798116 4.169418 5.116660 35 H 4.551248 3.846316 4.098240 5.569470 4.994499 36 H 3.348452 3.009596 5.347762 4.130449 3.848967 37 H 4.528413 4.636723 4.297044 5.490398 5.579893 38 H 4.023033 2.900098 4.938675 5.077835 4.220807 39 H 3.352756 1.084097 6.620162 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714915 4.803135 7.102333 4.405329 5.371418 43 H 7.581395 8.341028 2.220567 8.923287 9.593643 44 H 5.798494 4.892563 7.953091 6.368148 5.533627 45 H 9.240662 9.541356 2.745902 10.611880 10.883775 46 H 7.390966 6.660372 2.670815 8.642594 8.014180 47 H 11.251060 11.180454 4.655795 12.619629 12.559119 48 H 9.810297 8.867526 4.630082 11.036470 10.190892 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077953 8.854757 0.000000 24 C 7.822909 2.538640 9.811931 0.000000 25 C 2.090977 7.663046 5.632907 7.946337 0.000000 26 C 8.830669 3.025703 11.106260 1.403773 9.025306 27 C 8.031046 3.778098 9.783527 1.403212 7.805798 28 C 9.876390 4.409681 12.213746 2.425948 9.857868 29 C 9.165519 4.960027 11.018926 2.426825 8.749782 30 C 10.033482 5.219238 12.179909 2.803774 9.736764 31 C 11.262183 6.624175 13.451612 4.232355 10.816371 32 H 4.950275 4.211314 4.844223 5.688429 6.038186 33 H 3.198283 3.824962 6.132056 4.663230 3.871271 34 H 2.646830 4.614804 5.108140 6.064805 4.137726 35 H 6.410499 4.871157 5.727890 4.901402 6.527614 36 H 6.153626 5.781468 4.316404 6.398547 6.582248 37 H 7.009700 4.633985 5.933046 5.355803 7.593166 38 H 3.677170 5.671238 5.124640 5.634717 3.139005 39 H 4.687871 7.285995 3.372942 7.434717 4.277022 40 H 5.057940 8.515104 2.162728 9.989808 6.336213 41 H 5.779427 9.439992 2.145514 9.850576 5.539739 42 H 1.081145 6.945177 5.175634 8.212558 3.150593 43 H 7.615054 1.080595 9.826144 2.948870 8.471602 44 H 3.136721 8.480732 6.223413 8.507912 1.081489 45 H 8.950238 2.727995 11.343165 2.165823 9.370976 46 H 7.463963 4.044411 8.887640 2.147325 7.138088 47 H 10.707045 5.068364 13.198937 3.408810 10.747365 48 H 9.519382 5.902180 11.178817 3.409979 8.883630 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709286 5.018205 6.821893 6.252910 7.061928 34 H 7.066443 6.556427 8.293570 7.862268 8.651138 35 H 6.254608 4.670161 7.192373 5.859907 7.028217 36 H 7.706279 6.351258 8.763588 7.593676 8.719457 37 H 6.540788 5.517334 7.632619 6.772134 7.738333 38 H 6.935362 5.327383 7.797742 6.402645 7.570079 39 H 8.812978 7.053297 9.703392 8.130277 9.404391 40 H 11.149518 10.261386 12.389638 11.593471 12.598809 41 H 11.224036 9.516252 12.161632 10.597825 11.881624 42 H 9.152987 8.578499 10.278526 9.768694 10.564561 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584345 8.219510 10.304772 9.042953 10.060113 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381619 3.252017 0.000000 34 H 10.014232 2.606447 1.778893 0.000000 35 H 8.269188 3.059450 4.266030 4.749277 0.000000 36 H 9.998188 2.496876 4.716631 4.527125 1.776036 37 H 9.046030 2.473907 4.854753 4.877653 1.774137 38 H 8.739837 4.034339 2.600869 3.460905 3.492481 39 H 10.554813 4.319098 4.530184 4.581185 3.546101 40 H 13.957610 4.494126 6.149624 4.650798 6.438538 41 H 13.028007 5.806058 6.602123 6.116136 5.556534 42 H 11.839098 4.914937 3.580439 2.546762 6.846244 43 H 6.635087 5.143174 4.667338 5.397670 5.926730 44 H 11.043132 6.969128 4.766306 5.189946 7.122160 45 H 4.580847 6.844872 5.869397 7.053106 6.735425 46 H 4.596605 5.573740 4.579815 6.083497 3.784490 47 H 2.676157 8.956404 7.686211 9.113863 8.220974 48 H 2.676175 8.048883 6.773168 8.408116 6.060901 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171046 4.711906 2.412315 0.000000 40 H 4.931734 6.133108 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420213 7.187041 4.508468 5.357813 4.701336 43 H 6.815378 5.592309 6.667699 8.347309 9.354733 44 H 7.266267 8.338895 3.663046 4.661385 7.154451 45 H 8.031075 6.780875 7.434463 9.307932 11.178518 46 H 5.501903 4.871658 4.463061 6.051645 9.516041 47 H 9.757532 8.561702 8.811100 10.753994 13.285807 48 H 7.827148 7.163680 6.518246 8.116567 11.943048 41 42 43 44 45 41 H 0.000000 42 H 6.242857 0.000000 43 H 10.485520 7.610425 0.000000 44 H 5.807397 4.167790 9.291557 0.000000 45 H 11.655244 9.150366 2.249900 10.011785 0.000000 46 H 8.507503 8.072044 4.798735 7.528539 4.298429 47 H 13.207487 11.062097 4.700787 11.199854 2.451540 48 H 10.549760 10.209285 6.348170 9.061880 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3365934282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2611. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3334 3003. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2885 1266. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000003133 -0.000002104 2 9 0.000000312 -0.000002327 -0.000000750 3 9 -0.000000182 0.000001402 -0.000000210 4 8 -0.000000204 0.000001484 0.000000598 5 7 -0.000000059 -0.000001040 0.000003076 6 7 0.000000001 -0.000000259 -0.000001270 7 7 -0.000000138 0.000000347 0.000003676 8 7 -0.000000031 -0.000001203 0.000005290 9 7 -0.000000319 0.000002441 -0.000000025 10 6 -0.000000022 0.000000023 0.000000105 11 6 0.000000109 -0.000000363 -0.000001660 12 6 0.000000139 -0.000001408 0.000001313 13 6 -0.000000059 0.000000430 -0.000000002 14 6 -0.000000025 0.000001109 -0.000002854 15 6 0.000000287 -0.000001057 -0.000001747 16 6 0.000000113 -0.000000778 -0.000000426 17 6 -0.000000221 0.000001980 0.000000380 18 6 0.000000175 -0.000001176 -0.000001582 19 6 0.000000079 -0.000000493 -0.000000488 20 6 -0.000000308 0.000002346 0.000000264 21 6 0.000000068 -0.000001827 0.000003816 22 6 0.000000456 -0.000002829 -0.000001834 23 6 -0.000000108 0.000001092 -0.000000106 24 6 0.000000100 -0.000000440 -0.000001157 25 6 -0.000000297 0.000000333 0.000005177 26 6 0.000000190 -0.000001348 -0.000001300 27 6 -0.000000106 0.000001238 -0.000000772 28 6 0.000000110 -0.000000605 -0.000000995 29 6 -0.000000241 0.000001966 -0.000000449 30 6 -0.000000120 0.000001067 -0.000000592 31 6 -0.000000161 0.000001844 -0.000000301 32 1 0.000000255 -0.000001360 -0.000002143 33 1 0.000000119 -0.000001484 0.000001437 34 1 0.000000271 -0.000002504 0.000000887 35 1 -0.000000162 0.000002067 -0.000002445 36 1 -0.000000079 0.000001570 -0.000002917 37 1 0.000000073 0.000000723 -0.000004113 38 1 -0.000000255 0.000001549 0.000001805 39 1 -0.000000391 0.000002941 0.000000642 40 1 0.000000213 -0.000001465 -0.000000814 41 1 -0.000000455 0.000003570 0.000000537 42 1 0.000000256 -0.000003040 0.000003427 43 1 0.000000550 -0.000003822 -0.000001989 44 1 -0.000000377 0.000001185 0.000006083 45 1 0.000000406 -0.000002628 -0.000001605 46 1 -0.000000206 0.000001927 -0.000000638 47 1 0.000000202 -0.000001317 -0.000001096 48 1 -0.000000392 0.000003273 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006083 RMS 0.000001648 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 0.000000017 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= -2.32D-11 DEPred=-1.15D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-3.75594242D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71103 0.28897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 -0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55384 R8 2.73977 0.00000 -0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 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-0.00000 3.14085 D98 -0.00228 0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 0.00000 0.00000 -0.00000 -0.00000 3.13791 D101 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D102 0.00258 -0.00000 -0.00000 -0.00000 -0.00000 0.00258 D103 0.00048 0.00000 -0.00000 -0.00000 -0.00000 0.00048 D104 -3.13938 -0.00000 -0.00000 -0.00000 -0.00000 -3.13938 D105 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D106 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 -0.00000 -0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14128 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 0.00000 -0.00000 0.00000 -0.00000 0.00017 D122 -3.14153 0.00000 -0.00000 0.00000 0.00000 -3.14153 D123 3.14135 0.00000 -0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 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 0.000008 0.000004 NO Predicted change in Energy=-7.932146D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715056 2.562905 2 9 0 -3.569144 -1.141880 1.732320 3 9 0 -7.010472 -1.112023 -1.437613 4 8 0 -0.873476 0.289517 -1.258827 5 7 0 -2.130150 2.040755 0.730029 6 7 0 1.550129 -1.017929 0.230149 7 7 0 -1.822761 2.742859 -0.383049 8 7 0 -3.484052 3.761747 0.750016 9 7 0 8.660229 0.931280 -1.670420 10 6 0 -1.561190 -0.210100 -0.138946 11 6 0 -0.886813 -1.562558 0.256365 12 6 0 -1.437736 0.801624 1.025176 13 6 0 -3.038173 -0.457749 -0.476158 14 6 0 -0.805412 -2.514203 -0.940378 15 6 0 0.478305 -1.383664 0.866438 16 6 0 -3.968969 -0.907071 0.462172 17 6 0 -3.519362 -0.243090 -1.770074 18 6 0 2.652039 -0.968862 1.055483 19 6 0 -5.304215 -1.134347 0.171268 20 6 0 -4.851056 -0.457124 -2.113404 21 6 0 -3.121526 2.659973 1.389429 22 6 0 2.404127 -1.316512 2.361229 23 6 0 -5.722505 -0.899726 -1.130310 24 6 0 3.948662 -0.565587 0.491680 25 6 0 -2.664982 3.762545 -0.327571 26 6 0 5.114084 -0.524621 1.273148 27 6 0 4.033017 -0.209922 -0.863085 28 6 0 6.325901 -0.140929 0.723251 29 6 0 5.239891 0.175408 -1.424863 30 6 0 6.396328 0.212367 -0.632984 31 6 0 7.644071 0.608583 -1.204819 32 1 0 -1.527244 -2.012062 1.021194 33 1 0 -0.379681 1.026511 1.181821 34 1 0 -1.858862 0.401624 1.947327 35 1 0 -0.152156 -2.101185 -1.710366 36 1 0 -1.796919 -2.678407 -1.369967 37 1 0 -0.404161 -3.480215 -0.623016 38 1 0 -1.071867 1.244829 -1.315725 39 1 0 -2.815576 0.094665 -2.522319 40 1 0 -5.989143 -1.481702 0.935507 41 1 0 -5.210970 -0.286999 -3.121824 42 1 0 -3.534960 2.283559 2.314771 43 1 0 3.087242 -1.361449 3.197302 44 1 0 -2.679218 4.528686 -1.090751 45 1 0 5.081684 -0.795754 2.323094 46 1 0 3.134176 -0.240053 -1.468331 47 1 0 7.219921 -0.113486 1.336938 48 1 0 5.293130 0.448549 -2.473432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436844 0.000000 3 F 8.752977 4.678900 0.000000 4 O 4.611313 4.273463 6.297539 0.000000 5 N 5.076312 3.633794 6.201308 2.932851 0.000000 6 N 2.562360 5.336557 8.722052 3.130548 4.811433 7 N 5.931106 4.755611 6.548631 2.772548 1.351436 8 N 7.156890 5.001771 6.401171 4.786119 2.189809 9 N 9.352730 12.862123 15.805068 9.564142 11.109698 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833223 3.090358 6.369596 2.392941 3.841108 12 C 3.672962 2.969876 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023838 4.306889 16 C 5.229521 1.352136 3.591926 3.738413 3.484635 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260284 9.979987 4.401001 5.659775 19 C 6.536646 2.333969 2.345274 4.868676 4.524177 20 C 7.405261 4.111178 2.355560 4.136293 4.661313 21 C 5.959660 3.843439 6.110975 4.205478 1.342037 22 C 1.712012 6.008826 10.154196 5.140702 5.872965 23 C 7.497745 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641251 11.141068 5.200817 6.618292 25 C 7.073238 5.395743 6.623963 4.017294 2.090244 26 C 4.702503 8.717241 12.437770 6.551687 7.704224 27 C 4.977126 8.086874 11.095158 4.947699 6.751903 28 C 6.077595 9.996601 13.545154 7.479636 8.732960 29 C 6.294649 9.449981 12.317834 6.116686 7.901935 30 C 6.767109 10.331470 13.496063 7.297101 8.826191 31 C 8.191692 11.722931 14.757043 8.523693 10.066288 32 H 2.767191 2.330724 6.076314 3.305023 4.107749 33 H 3.271537 3.895850 7.443262 2.596874 2.072908 34 H 3.416547 2.313806 6.347286 3.356036 2.059651 35 H 4.384789 4.944508 6.934648 2.537646 5.198428 36 H 4.784298 3.889201 5.444197 3.110253 5.176052 37 H 3.821155 4.586124 7.065072 3.851674 5.940613 38 H 5.208554 4.606881 6.390355 0.977352 2.436919 39 H 6.469775 4.494314 4.497759 2.325109 3.851603 40 H 6.938150 2.570367 2.609880 5.841435 5.228934 41 H 8.360949 5.195106 2.599123 4.755731 5.454050 42 H 5.867151 3.474773 6.139181 4.881630 2.131632 43 H 2.446142 6.819227 11.113438 6.186281 6.699523 44 H 8.006418 6.396641 7.120229 4.610803 3.131536 45 H 4.433272 8.677883 12.667407 7.033627 7.911649 46 H 4.909590 7.482777 10.182100 4.047914 6.143940 47 H 6.775667 10.845176 14.532698 8.509024 9.614204 48 H 7.118504 9.937692 12.445358 6.287097 8.240289 6 7 8 9 10 6 N 0.000000 7 N 5.088805 0.000000 8 N 6.961217 2.254297 0.000000 9 N 7.613482 10.715980 12.702504 0.000000 10 C 3.235603 2.974554 4.501468 10.398345 0.000000 11 C 2.497197 4.452131 5.944541 10.053743 1.562114 12 C 3.587503 2.428937 3.609079 10.452366 1.547258 13 C 4.676023 3.424878 4.416611 11.840958 1.535096 14 C 3.026144 5.383523 7.029942 10.099638 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317708 4.702750 12.939247 2.577695 17 C 5.504635 3.703807 4.731894 12.236483 2.548745 18 C 1.377602 5.989164 7.753940 6.865817 4.444511 19 C 6.855586 5.240278 5.255443 14.236022 3.867907 20 C 6.839731 4.733349 5.278896 13.589656 3.844831 21 C 6.057661 2.198939 1.324455 12.294747 3.606646 22 C 2.315159 6.471177 7.940741 7.774676 4.816509 23 C 7.399732 5.388397 5.502329 14.508871 4.333005 24 C 2.454786 6.709717 8.604522 5.395753 5.557206 25 C 6.397745 1.323696 1.353540 11.750732 4.127450 26 C 3.746061 7.844695 9.621567 4.833155 6.830243 27 C 2.830684 6.575674 8.653472 4.833759 5.640880 28 C 4.880602 8.714404 10.557783 3.511179 7.934379 29 C 4.216332 7.586714 9.679829 3.511461 6.932308 30 C 5.073881 8.603446 10.589273 2.591980 7.984024 31 C 6.468447 9.739166 11.730258 1.163398 9.302857 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968094 2.734437 4.159938 9.479679 2.160925 34 H 4.072475 3.303534 3.919849 11.136423 2.194391 35 H 2.799432 5.293152 7.178369 9.319634 2.833892 36 H 4.064516 5.510427 6.986868 11.066710 2.768307 37 H 3.257299 6.387227 7.988551 10.135163 3.502384 38 H 3.792713 1.917765 4.052259 9.743604 1.934183 39 H 5.279520 3.546138 4.960094 11.537754 2.710504 40 H 7.586385 6.078178 5.814090 15.073734 4.730559 41 H 7.581718 5.306684 5.862229 14.000034 4.714273 42 H 6.411210 3.228129 2.153158 12.900894 4.016819 43 H 3.359273 7.332966 8.684368 7.746581 5.836444 44 H 7.099092 2.103221 2.150437 11.910517 4.961049 45 H 4.111162 8.216834 9.829406 5.633541 7.108615 46 H 2.449312 5.886155 8.045893 5.652445 4.880022 47 H 5.847182 9.637799 11.398989 3.494314 8.904801 48 H 4.844581 7.763341 9.920021 3.495027 7.270856 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815509 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456658 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586005 6.197327 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582756 7.054375 5.333772 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147306 26 C 6.174295 6.689302 8.338096 6.625600 4.732210 27 C 5.223746 5.875193 7.086103 5.359672 4.123699 28 C 7.366292 7.826469 9.445890 7.697774 5.979905 29 C 6.586619 7.140415 8.356271 6.634336 5.509397 30 C 7.548870 8.029276 9.459570 7.706733 6.310196 31 C 8.923278 9.353575 10.760035 9.011964 7.720580 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149895 2.577702 34 H 2.768076 1.089821 2.828883 4.236820 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733130 3.787110 3.751512 39 H 3.766643 3.870783 2.131077 3.653695 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943457 6.408194 5.626055 43 H 4.947997 5.465569 7.199423 5.796723 3.498568 44 H 6.490816 4.461997 5.036974 7.289448 6.982580 45 H 6.362571 6.836596 8.595472 6.947029 4.864009 46 H 4.570771 5.310842 6.255373 4.579394 3.716536 47 H 8.305816 8.711466 10.422779 8.680759 6.876344 48 H 7.048974 7.594042 8.615166 6.951286 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826178 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309118 6.827445 4.543667 4.997740 22 C 6.662612 7.301206 1.373788 8.015463 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925047 7.809668 1.470285 9.275877 9.177869 25 C 4.912168 4.342337 7.250500 5.585154 5.076783 26 C 9.127201 9.158430 2.511253 10.494134 10.525080 27 C 8.140890 7.606717 2.482740 9.439722 8.975030 28 C 10.326639 10.156589 3.780623 11.685511 11.535639 29 C 9.462333 8.776036 3.762771 10.744359 10.134170 30 C 10.482933 9.991062 4.273865 11.805218 11.364133 31 C 11.829571 11.210133 5.702428 13.137333 12.573363 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492567 3.631639 5.471888 5.749163 34 H 2.893255 4.122134 4.798109 4.169419 5.116661 35 H 4.551251 3.846317 4.098242 5.569474 4.994501 36 H 3.348457 3.009595 5.347764 4.130454 3.848968 37 H 4.528416 4.636722 4.297047 5.490401 5.579893 38 H 4.023032 2.900097 4.938677 5.077833 4.220806 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803140 7.102324 4.405332 5.371424 43 H 7.581392 8.341029 2.220567 8.923285 9.593643 44 H 5.798490 4.892563 7.953091 6.368143 5.533625 45 H 9.240657 9.541354 2.745902 10.611875 10.883773 46 H 7.390968 6.660377 2.670815 8.642597 8.014185 47 H 11.251055 11.180452 4.655795 12.619624 12.559118 48 H 9.810298 8.867530 4.630082 11.036472 10.190897 21 22 23 24 25 21 C 0.000000 22 C 6.876748 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822898 2.538640 9.811931 0.000000 25 C 2.090977 7.663049 5.632904 7.946331 0.000000 26 C 8.830652 3.025703 11.106258 1.403773 9.025295 27 C 8.031039 3.778098 9.783529 1.403212 7.805796 28 C 9.876371 4.409680 12.213744 2.425948 9.857855 29 C 9.165510 4.960027 11.018929 2.426825 8.749777 30 C 10.033467 5.219239 12.179910 2.803774 9.736754 31 C 11.262166 6.624176 13.451613 4.232355 10.816358 32 H 4.950277 4.211313 4.844221 5.688429 6.038186 33 H 3.198282 3.824964 6.132056 4.663220 3.871271 34 H 2.646829 4.614800 5.108141 6.064795 4.137726 35 H 6.410500 4.871158 5.727893 4.901406 6.527614 36 H 6.153629 5.781467 4.316407 6.398550 6.582248 37 H 7.009701 4.633984 5.933048 5.355808 7.593166 38 H 3.677171 5.671242 5.124639 5.634717 3.139006 39 H 4.687876 7.285997 3.372942 7.434719 4.277025 40 H 5.057939 8.515101 2.162728 9.989806 6.336208 41 H 5.779431 9.439993 2.145514 9.850578 5.539739 42 H 1.081145 6.945173 5.175639 8.212545 3.150593 43 H 7.615053 1.080595 9.826142 2.948870 8.471607 44 H 3.136721 8.480737 6.223408 8.507908 1.081489 45 H 8.950219 2.727995 11.343162 2.165823 9.370963 46 H 7.463962 4.044411 8.887644 2.147325 7.138091 47 H 10.707023 5.068364 13.198935 3.408810 10.747349 48 H 9.519376 5.902180 11.178821 3.409979 8.883627 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709273 5.018198 6.821879 6.252900 7.061915 34 H 7.066429 6.556420 8.293556 7.862260 8.651126 35 H 6.254614 4.670164 7.192379 5.859910 7.028223 36 H 7.706284 6.351260 8.763593 7.593679 8.719462 37 H 6.540796 5.517337 7.632628 6.772139 7.738341 38 H 6.935359 5.327384 7.797738 6.402645 7.570076 39 H 8.812979 7.053301 9.703393 8.130281 9.404393 40 H 11.149514 10.261386 12.389634 11.593470 12.598807 41 H 11.224036 9.516257 12.161634 10.597829 11.881627 42 H 9.152968 8.578490 10.278505 9.768683 10.564544 43 H 2.917317 4.325188 4.254352 5.325433 5.300758 44 H 9.584335 8.219509 10.304760 9.042950 10.060104 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381605 3.252019 0.000000 34 H 10.014220 2.606449 1.778893 0.000000 35 H 8.269194 3.059450 4.266028 4.749276 0.000000 36 H 9.998193 2.496876 4.716631 4.527126 1.776036 37 H 9.046038 2.473907 4.854752 4.877653 1.774137 38 H 8.739834 4.034339 2.600869 3.460905 3.492480 39 H 10.554816 4.319095 4.530185 4.581186 3.546101 40 H 13.957608 4.494126 6.149624 4.650798 6.438542 41 H 13.028011 5.806056 6.602123 6.116137 5.556536 42 H 11.839080 4.914939 3.580438 2.546762 6.846245 43 H 6.635088 5.143173 4.667341 5.397667 5.926729 44 H 11.043121 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869383 7.053091 6.735431 46 H 4.596605 5.573740 4.579812 6.083494 3.784490 47 H 2.676157 8.956404 7.686196 9.113847 8.220981 48 H 2.676175 8.048883 6.773160 8.408109 6.060903 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412315 0.000000 40 H 4.931740 6.133113 6.056535 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357818 4.701337 43 H 6.815377 5.592308 6.667705 8.347311 9.354729 44 H 7.266265 8.338894 3.663046 4.661386 7.154445 45 H 8.031081 6.780885 7.434459 9.307932 11.178512 46 H 5.501903 4.871657 4.463066 6.051650 9.516043 47 H 9.757538 8.561712 8.811095 10.753994 13.285802 48 H 7.827150 7.163683 6.518246 8.116572 11.943049 41 42 43 44 45 41 H 0.000000 42 H 6.242864 0.000000 43 H 10.485520 7.610421 0.000000 44 H 5.807396 4.167790 9.291564 0.000000 45 H 11.655243 9.150344 2.249900 10.011773 0.000000 46 H 8.507509 8.072041 4.798736 7.528544 4.298429 47 H 13.207487 11.062073 4.700787 11.199839 2.451540 48 H 10.549766 10.209277 6.348170 9.061879 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367606809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2437 722. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 -0.000003225 -0.000002044 2 9 0.000000309 -0.000002331 -0.000000770 3 9 -0.000000161 0.000001404 -0.000000207 4 8 -0.000000176 0.000001445 0.000000620 5 7 -0.000000139 -0.000001199 0.000003264 6 7 -0.000000040 -0.000000343 -0.000001168 7 7 0.000000068 0.000000404 0.000003522 8 7 0.000000129 -0.000001360 0.000005285 9 7 -0.000000327 0.000002434 -0.000000027 10 6 -0.000000001 0.000000058 0.000000033 11 6 0.000000157 -0.000000418 -0.000001568 12 6 0.000000202 -0.000001440 0.000001273 13 6 -0.000000084 0.000000419 0.000000053 14 6 -0.000000010 0.000001112 -0.000002860 15 6 0.000000422 -0.000000918 -0.000001864 16 6 0.000000080 -0.000000784 -0.000000441 17 6 -0.000000241 0.000001991 0.000000350 18 6 0.000000049 -0.000001160 -0.000001865 19 6 0.000000149 -0.000000491 -0.000000439 20 6 -0.000000292 0.000002350 0.000000258 21 6 -0.000000072 -0.000001580 0.000003718 22 6 0.000000488 -0.000002777 -0.000001747 23 6 -0.000000167 0.000001075 -0.000000132 24 6 0.000000116 -0.000000424 -0.000001204 25 6 -0.000000560 0.000000435 0.000005317 26 6 0.000000223 -0.000001352 -0.000001269 27 6 -0.000000123 0.000001236 -0.000000728 28 6 0.000000153 -0.000000623 -0.000000964 29 6 -0.000000290 0.000001976 -0.000000450 30 6 -0.000000181 0.000001044 -0.000000594 31 6 -0.000000111 0.000001861 -0.000000308 32 1 0.000000245 -0.000001344 -0.000002150 33 1 0.000000132 -0.000001480 0.000001438 34 1 0.000000260 -0.000002494 0.000000885 35 1 -0.000000166 0.000002063 -0.000002440 36 1 -0.000000068 0.000001575 -0.000002911 37 1 0.000000065 0.000000731 -0.000004113 38 1 -0.000000277 0.000001557 0.000001817 39 1 -0.000000379 0.000002956 0.000000658 40 1 0.000000202 -0.000001469 -0.000000823 41 1 -0.000000463 0.000003569 0.000000536 42 1 0.000000280 -0.000003059 0.000003390 43 1 0.000000597 -0.000003810 -0.000001948 44 1 -0.000000338 0.000001144 0.000006092 45 1 0.000000381 -0.000002650 -0.000001622 46 1 -0.000000190 0.000001942 -0.000000626 47 1 0.000000222 -0.000001329 -0.000001110 48 1 -0.000000382 0.000003281 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006092 RMS 0.000001651 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 0.000000045 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 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-1.71806849D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.36437093D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 0.00000 0.00000 0.00000 0.00000 2.55385 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 -0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R23 2.05946 -0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 -0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 -0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R49 2.64952 0.00000 0.00000 0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 0.00000 0.00000 0.00000 0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 -0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 -0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79180 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 -0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 0.00000 0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 0.00000 0.00000 2.14814 A28 2.10603 -0.00000 0.00000 -0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 -0.00000 2.02900 A30 1.92642 0.00000 0.00000 -0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 -0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 -0.00000 0.00000 -0.00000 -0.00000 2.04179 A41 2.15834 0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 0.00000 0.00000 -0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 0.00000 0.00000 0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 -0.00000 2.09197 A45 1.99992 -0.00000 0.00000 0.00000 0.00000 1.99992 A46 2.07765 0.00000 0.00000 -0.00000 -0.00000 2.07765 A47 2.20561 -0.00000 0.00000 0.00000 0.00000 2.20561 A48 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 A49 2.11040 0.00000 0.00000 -0.00000 -0.00000 2.11040 A50 2.12407 -0.00000 0.00000 0.00000 0.00000 2.12407 A51 2.06648 -0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 0.00000 0.00000 -0.00000 -0.00000 2.12111 A53 2.09558 0.00000 0.00000 -0.00000 -0.00000 2.09558 A54 1.92710 0.00000 0.00000 0.00000 0.00000 1.92710 A55 2.14406 -0.00000 0.00000 -0.00000 -0.00000 2.14406 A56 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A57 1.92313 -0.00000 0.00000 -0.00000 -0.00000 1.92313 A58 2.10534 0.00000 0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 -0.00000 -0.00000 2.25472 A60 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 A61 2.08493 0.00000 0.00000 -0.00000 -0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 0.00000 0.00000 2.12549 A64 2.08606 -0.00000 0.00000 -0.00000 -0.00000 2.08606 A65 2.07164 0.00000 0.00000 0.00000 0.00000 2.07164 A66 2.00197 0.00000 0.00000 -0.00000 -0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 -0.00000 -0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 -0.00000 0.00000 -0.00000 -0.00000 2.07391 A74 2.09841 0.00000 0.00000 0.00000 0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 -0.00000 -0.00000 3.14152 A85 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D1 0.00707 0.00000 0.00000 -0.00000 -0.00000 0.00707 D2 3.12089 -0.00000 0.00000 -0.00000 -0.00000 3.12089 D3 -0.00374 -0.00000 0.00000 0.00000 0.00000 -0.00374 D4 3.14007 0.00000 0.00000 -0.00001 -0.00001 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80442 D6 -0.72515 -0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 -0.00000 -0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00036 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-7.516223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751412 -1.715036 2.562921 2 9 0 -3.569149 -1.141874 1.732322 3 9 0 -7.010464 -1.112038 -1.437625 4 8 0 -0.873472 0.289514 -1.258821 5 7 0 -2.130156 2.040760 0.730021 6 7 0 1.550130 -1.017926 0.230159 7 7 0 -1.822760 2.742861 -0.383057 8 7 0 -3.484066 3.761745 0.749988 9 7 0 8.660225 0.931277 -1.670433 10 6 0 -1.561189 -0.210098 -0.138940 11 6 0 -0.886812 -1.562554 0.256381 12 6 0 -1.437741 0.801632 1.025177 13 6 0 -3.038170 -0.457751 -0.476156 14 6 0 -0.805410 -2.514207 -0.940355 15 6 0 0.478306 -1.383654 0.866452 16 6 0 -3.968969 -0.907072 0.462171 17 6 0 -3.519354 -0.243098 -1.770075 18 6 0 2.652041 -0.968856 1.055491 19 6 0 -5.304213 -1.134352 0.171263 20 6 0 -4.851047 -0.457137 -2.113410 21 6 0 -3.121540 2.659976 1.389409 22 6 0 2.404131 -1.316497 2.361239 23 6 0 -5.722499 -0.899736 -1.130318 24 6 0 3.948664 -0.565586 0.491683 25 6 0 -2.664986 3.762543 -0.327591 26 6 0 5.114102 -0.524690 1.273129 27 6 0 4.033000 -0.209854 -0.863066 28 6 0 6.325918 -0.141000 0.723228 29 6 0 5.239872 0.175476 -1.424848 30 6 0 6.396326 0.212365 -0.632990 31 6 0 7.644068 0.608580 -1.204829 32 1 0 -1.527243 -2.012052 1.021213 33 1 0 -0.379687 1.026521 1.181824 34 1 0 -1.858870 0.401637 1.947329 35 1 0 -0.152156 -2.101193 -1.710348 36 1 0 -1.796917 -2.678417 -1.369942 37 1 0 -0.404157 -3.480216 -0.622987 38 1 0 -1.071864 1.244825 -1.315724 39 1 0 -2.815566 0.094656 -2.522319 40 1 0 -5.989144 -1.481705 0.935501 41 1 0 -5.210957 -0.287016 -3.121832 42 1 0 -3.534982 2.283564 2.314749 43 1 0 3.087247 -1.361425 3.197313 44 1 0 -2.679219 4.528681 -1.090775 45 1 0 5.081717 -0.795884 2.323060 46 1 0 3.134146 -0.239932 -1.468295 47 1 0 7.219951 -0.113613 1.336899 48 1 0 5.293098 0.448670 -2.473404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436853 0.000000 3 F 8.752983 4.678900 0.000000 4 O 4.611310 4.273463 6.297539 0.000000 5 N 5.076314 3.633796 6.201309 2.932850 0.000000 6 N 2.562360 5.336560 8.722049 3.130544 4.811437 7 N 5.931105 4.755615 6.548636 2.772548 1.351437 8 N 7.156894 5.001770 6.401163 4.786116 2.189808 9 N 9.352731 12.862126 15.805057 9.564134 11.109701 10 C 3.861737 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369595 2.392942 3.841108 12 C 3.672964 2.969877 6.386139 2.407761 1.449826 13 C 5.017738 2.372201 4.139038 2.420101 2.919231 14 C 3.916033 4.082249 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839913 3.023835 4.306890 16 C 5.229527 1.352136 3.591926 3.738413 3.484636 17 C 6.259465 3.616222 3.612953 2.746953 3.660104 18 C 2.538015 6.260291 9.979987 4.400997 5.659782 19 C 6.536652 2.333969 2.345274 4.868676 4.524178 20 C 7.405264 4.111178 2.355560 4.136292 4.661313 21 C 5.959666 3.843437 6.110968 4.205475 1.342037 22 C 1.712012 6.008835 10.154200 5.140699 5.872972 23 C 7.497750 3.590300 1.341031 4.994386 5.001231 24 C 3.979156 7.641257 11.141065 5.200812 6.618300 25 C 7.073239 5.395745 6.623964 4.017293 2.090245 26 C 4.702504 8.717260 12.437776 6.551698 7.704270 27 C 4.977125 8.086864 11.095141 4.947672 6.751865 28 C 6.077596 9.996618 13.545157 7.479644 8.733001 29 C 6.294649 9.449973 12.317816 6.116661 7.901902 30 C 6.767109 10.331474 13.496055 7.297094 8.826195 31 C 8.191693 11.722934 14.757033 8.523685 10.066292 32 H 2.767192 2.330723 6.076317 3.305023 4.107747 33 H 3.271536 3.895851 7.443263 2.596874 2.072909 34 H 3.416552 2.313808 6.347287 3.356036 2.059651 35 H 4.384789 4.944503 6.934638 2.537647 5.198428 36 H 4.784297 3.889192 5.444190 3.110259 5.176053 37 H 3.821153 4.586120 7.065069 3.851675 5.940613 38 H 5.208551 4.606881 6.390355 0.977352 2.436918 39 H 6.469775 4.494315 4.497759 2.325108 3.851600 40 H 6.938158 2.570366 2.609881 5.841435 5.228936 41 H 8.360952 5.195106 2.599123 4.755731 5.454049 42 H 5.867160 3.474768 6.139170 4.881626 2.131631 43 H 2.446143 6.819238 11.113443 6.186277 6.699529 44 H 8.006418 6.396644 7.120232 4.610803 3.131536 45 H 4.433273 8.677912 12.667421 7.033650 7.911728 46 H 4.909588 7.482755 10.182074 4.047863 6.143861 47 H 6.775668 10.845200 14.532706 8.509040 9.614267 48 H 7.118503 9.937675 12.445332 6.287060 8.240229 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961221 2.254297 0.000000 9 N 7.613481 10.715977 12.702511 0.000000 10 C 3.235603 2.974556 4.501465 10.398342 0.000000 11 C 2.497197 4.452132 5.944539 10.053741 1.562114 12 C 3.587508 2.428937 3.609079 10.452369 1.547258 13 C 4.676022 3.424881 4.416605 11.840952 1.535096 14 C 3.026142 5.383526 7.029938 10.099635 2.553896 15 C 1.299011 4.887158 6.495313 8.873470 2.558825 16 C 5.525085 4.317711 4.702746 12.939245 2.577695 17 C 5.504631 3.703809 4.731885 12.236471 2.548745 18 C 1.377602 5.989166 7.753949 6.865816 4.444512 19 C 6.855585 5.240283 5.255437 14.236018 3.867907 20 C 6.839727 4.733353 5.278887 13.589643 3.844831 21 C 6.057666 2.198939 1.324454 12.294756 3.606643 22 C 2.315159 6.471179 7.940752 7.774676 4.816511 23 C 7.399729 5.388402 5.502321 14.508862 4.333005 24 C 2.454785 6.709719 8.604533 5.395753 5.557206 25 C 6.397747 1.323696 1.353540 11.750731 4.127449 26 C 3.746060 7.844738 9.621627 4.833155 6.830258 27 C 2.830683 6.575627 8.653429 4.833759 5.640861 28 C 4.880601 8.714441 10.557837 3.511179 7.934391 29 C 4.216332 7.586671 9.679790 3.511461 6.932291 30 C 5.073880 8.603445 10.589281 2.591980 7.984022 31 C 6.468446 9.739163 11.730266 1.163398 9.302855 32 H 3.329306 4.966740 6.102414 10.940413 2.143396 33 H 2.968101 2.734436 4.159941 9.479686 2.160925 34 H 4.072482 3.303534 3.919849 11.136430 2.194391 35 H 2.799431 5.293154 7.178365 9.319631 2.833890 36 H 4.064515 5.510433 6.986864 11.066707 2.768308 37 H 3.257295 6.387229 7.988548 10.135158 3.502384 38 H 3.792710 1.917766 4.052256 9.743597 1.934182 39 H 5.279515 3.546138 4.960084 11.537739 2.710504 40 H 7.586386 6.078183 5.814086 15.073731 4.730559 41 H 7.581713 5.306686 5.862219 14.000017 4.714273 42 H 6.411217 3.228129 2.153158 12.900908 4.016815 43 H 3.359274 7.332966 8.684378 7.746581 5.836445 44 H 7.099092 2.103221 2.150437 11.910512 4.961049 45 H 4.111161 8.216909 9.829506 5.633541 7.108642 46 H 2.449312 5.886062 8.045802 5.652445 4.879984 47 H 5.847181 9.637859 11.399072 3.494314 8.904820 48 H 4.844581 7.763266 9.919946 3.495027 7.270828 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070783 0.000000 15 C 1.505901 2.910654 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815504 4.490972 17 C 3.574600 3.638408 1.397082 3.634813 4.922746 18 C 3.676212 4.456665 5.914869 4.280827 2.221017 19 C 4.438923 4.407586 2.451916 4.835176 5.829492 20 C 4.749002 4.804778 2.442769 4.687726 6.175760 21 C 4.909941 2.534026 3.634213 6.128983 5.439055 22 C 3.914240 4.586012 6.197330 4.757750 2.438790 23 C 5.074065 5.089201 2.798017 5.178838 6.532323 24 C 4.942786 5.582764 7.054374 5.333768 3.585118 25 C 5.644430 3.478952 4.239366 6.575036 6.147306 26 C 6.174294 6.689339 8.338107 6.625581 4.732210 27 C 5.223744 5.875166 7.086085 5.359686 4.123698 28 C 7.366290 7.826501 9.445899 7.697757 5.979905 29 C 6.586617 7.140392 8.356254 6.634347 5.509396 30 C 7.548868 8.029281 9.459565 7.706729 6.310195 31 C 8.923276 9.353579 10.760030 9.011960 7.720579 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149897 2.577704 34 H 2.768077 1.089821 2.828883 4.236820 3.133361 35 H 2.167457 4.190730 3.543051 1.090968 2.748134 36 H 2.172181 4.239852 2.696464 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718959 38 H 3.222908 2.410416 2.733130 3.787113 3.751509 39 H 3.766644 3.870781 2.131077 3.653697 4.951643 40 H 5.147964 5.092832 3.427754 5.608564 6.468562 41 H 5.633609 5.711392 3.427791 5.397042 7.033971 42 H 5.103166 2.873593 3.943448 6.408188 5.626058 43 H 4.947997 5.465574 7.199426 5.796722 3.498568 44 H 6.490816 4.461997 5.036974 7.289449 6.982579 45 H 6.362569 6.836657 8.595494 6.946998 4.864008 46 H 4.570770 5.310782 6.255340 4.579427 3.716534 47 H 8.305814 8.711513 10.422795 8.680735 6.876343 48 H 7.048973 7.594000 8.615139 6.951308 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826175 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160890 2.425636 0.000000 21 C 3.781763 4.309110 6.827457 4.543662 4.997732 22 C 6.662618 7.301206 1.373788 8.015469 8.567297 23 C 2.368743 2.386275 8.655371 1.387126 1.386288 24 C 7.925048 7.809663 1.470285 9.275877 9.177864 25 C 4.912168 4.342334 7.250505 5.585155 5.076781 26 C 9.127214 9.158436 2.511253 10.494146 10.525085 27 C 8.140877 7.606696 2.482739 9.439708 8.975010 28 C 10.326650 10.156592 3.780623 11.685519 11.535640 29 C 9.462320 8.776015 3.762770 10.744345 10.134148 30 C 10.482932 9.991052 4.273865 11.805215 11.364122 31 C 11.829569 11.210123 5.702428 13.137329 12.573351 32 H 2.737798 3.858626 4.307650 3.969670 4.826106 33 H 4.140004 4.492567 3.631647 5.471889 5.749163 34 H 2.893256 4.122133 4.798119 4.169420 5.116661 35 H 4.551244 3.846311 4.098239 5.569465 4.994493 36 H 3.348449 3.009597 5.347761 4.130445 3.848966 37 H 4.528413 4.636723 4.297041 5.490398 5.579893 38 H 4.023032 2.900097 4.938675 5.077834 4.220806 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929819 3.401640 1.084155 42 H 3.714908 4.803129 7.102339 4.405322 5.371411 43 H 7.581399 8.341029 2.220567 8.923292 9.593645 44 H 5.798492 4.892561 7.953094 6.368145 5.533624 45 H 9.240681 9.541371 2.745902 10.611896 10.883787 46 H 7.390942 6.660342 2.670814 8.642572 8.014154 47 H 11.251073 11.180462 4.655795 12.619640 12.559125 48 H 9.810276 8.867498 4.630081 11.036450 10.190866 21 22 23 24 25 21 C 0.000000 22 C 6.876760 0.000000 23 C 5.077948 8.854759 0.000000 24 C 7.822911 2.538640 9.811928 0.000000 25 C 2.090977 7.663054 5.632904 7.946337 0.000000 26 C 8.830709 3.025704 11.106266 1.403773 9.025347 27 C 8.031003 3.778097 9.783513 1.403211 7.805747 28 C 9.876422 4.409681 12.213749 2.425948 9.857901 29 C 9.165479 4.960027 11.018911 2.426825 8.749732 30 C 10.033478 5.219239 12.179902 2.803774 9.736755 31 C 11.262176 6.624176 13.451605 4.232355 10.816359 32 H 4.950273 4.211314 4.844224 5.688429 6.038185 33 H 3.198285 3.824970 6.132056 4.663230 3.871272 34 H 2.646830 4.614811 5.108142 6.064806 4.137726 35 H 6.410496 4.871156 5.727884 4.901403 6.527613 36 H 6.153623 5.781465 4.316401 6.398547 6.582249 37 H 7.009698 4.633979 5.933045 5.355801 7.593166 38 H 3.677169 5.671240 5.124639 5.634714 3.139005 39 H 4.687867 7.285995 3.372942 7.434712 4.277020 40 H 5.057934 8.515109 2.162728 9.989808 6.336211 41 H 5.779422 9.439993 2.145514 9.850571 5.539737 42 H 1.081145 6.945189 5.175627 8.212562 3.150593 43 H 7.615065 1.080595 9.826147 2.948870 8.471610 44 H 3.136721 8.480740 6.223410 8.507911 1.081489 45 H 8.950313 2.727997 11.343178 2.165823 9.371052 46 H 7.463883 4.044409 8.887617 2.147325 7.137993 47 H 10.707100 5.068366 13.198945 3.408810 10.747422 48 H 9.519313 5.902179 11.178794 3.409979 8.883544 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384958 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810519 6.141232 8.078475 7.520793 8.394484 33 H 5.709318 5.018168 6.821916 6.252876 7.061922 34 H 7.066468 6.556399 8.293589 7.862243 8.651135 35 H 6.254596 4.670180 7.192363 5.859923 7.028219 36 H 7.706267 6.351272 8.763578 7.593689 8.719458 37 H 6.540762 5.517360 7.632599 6.772158 7.738335 38 H 6.935382 5.327347 7.797756 6.402611 7.570070 39 H 8.812983 7.053277 9.703393 8.130256 9.404381 40 H 11.149526 10.261375 12.389644 11.593459 12.598806 41 H 11.224038 9.516235 12.161632 10.597806 11.881614 42 H 9.153027 8.578461 10.278559 9.768658 10.564559 43 H 2.917319 4.325187 4.254353 5.325432 5.300758 44 H 9.584386 8.219456 10.304805 9.042898 10.060103 45 H 1.084873 3.405090 2.129876 3.874966 3.388657 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381612 3.252016 0.000000 34 H 10.014227 2.606446 1.778893 0.000000 35 H 8.269191 3.059450 4.266031 4.749276 0.000000 36 H 9.998190 2.496876 4.716633 4.527125 1.776036 37 H 9.046033 2.473908 4.854753 4.877653 1.774137 38 H 8.739826 4.034339 2.600868 3.460905 3.492481 39 H 10.554802 4.319099 4.530184 4.581185 3.546097 40 H 13.957606 4.494127 6.149625 4.650799 6.438533 41 H 13.027995 5.806059 6.602122 6.116137 5.556528 42 H 11.839094 4.914933 3.580441 2.546762 6.846240 43 H 6.635088 5.143174 4.667345 5.397677 5.926729 44 H 11.043118 6.969127 4.766307 5.189947 7.122159 45 H 4.580847 6.844868 5.869456 7.053154 6.735401 46 H 4.596605 5.573742 4.579744 6.083445 3.784529 47 H 2.676157 8.956401 7.686250 9.113896 8.220957 48 H 2.676175 8.048884 6.773115 8.408075 6.060927 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990046 4.822005 0.000000 39 H 3.171049 4.711907 2.412314 0.000000 40 H 4.931729 6.133108 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768717 2.498597 4.300559 42 H 6.420208 7.187038 4.508466 5.357808 4.701328 43 H 6.815376 5.592304 6.667701 8.347309 9.354738 44 H 7.266268 8.338895 3.663046 4.661383 7.154449 45 H 8.031052 6.780829 7.434501 9.307945 11.178534 46 H 5.501933 4.871711 4.462992 6.051611 9.516021 47 H 9.757516 8.561670 8.811126 10.754001 13.285819 48 H 7.827171 7.163720 6.518191 8.116536 11.943029 41 42 43 44 45 41 H 0.000000 42 H 6.242851 0.000000 43 H 10.485520 7.610438 0.000000 44 H 5.807394 4.167790 9.291565 0.000000 45 H 11.655254 9.150441 2.249904 10.011863 0.000000 46 H 8.507476 8.071971 4.798734 7.528440 4.298429 47 H 13.207491 11.062153 4.700789 11.199913 2.451541 48 H 10.549733 10.209223 6.348169 9.061787 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369077801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3650 2984. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003234 -0.000002232 2 9 0.000000313 -0.000002310 -0.000000791 3 9 -0.000000142 0.000001402 -0.000000181 4 8 -0.000000205 0.000001456 0.000000509 5 7 0.000000118 -0.000000975 0.000002580 6 7 0.000000393 -0.000000156 -0.000001636 7 7 -0.000000226 0.000000425 0.000003985 8 7 -0.000000164 -0.000000671 0.000005362 9 7 -0.000000204 0.000002480 -0.000000090 10 6 -0.000000003 0.000000191 0.000000140 11 6 0.000000012 -0.000000342 -0.000001734 12 6 0.000000032 -0.000001217 0.000001381 13 6 -0.000000054 0.000000401 -0.000000105 14 6 -0.000000020 0.000001031 -0.000002926 15 6 -0.000000165 -0.000001131 -0.000001316 16 6 0.000000064 -0.000000850 -0.000000245 17 6 -0.000000311 0.000001973 0.000000289 18 6 0.000000308 -0.000001397 -0.000001030 19 6 0.000000126 -0.000000495 -0.000000420 20 6 -0.000000319 0.000002330 0.000000331 21 6 0.000000126 -0.000002146 0.000003962 22 6 0.000000368 -0.000002658 -0.000001978 23 6 -0.000000112 0.000001158 -0.000000296 24 6 0.000000116 -0.000000467 -0.000001064 25 6 -0.000000113 -0.000000206 0.000005009 26 6 0.000000209 -0.000001342 -0.000001295 27 6 -0.000000111 0.000001263 -0.000000859 28 6 0.000000064 -0.000000644 -0.000000855 29 6 -0.000000197 0.000001984 -0.000000533 30 6 -0.000000053 0.000001095 -0.000000662 31 6 -0.000000371 0.000001787 -0.000000182 32 1 0.000000263 -0.000001353 -0.000002143 33 1 0.000000105 -0.000001505 0.000001454 34 1 0.000000280 -0.000002540 0.000000898 35 1 -0.000000135 0.000002096 -0.000002467 36 1 -0.000000074 0.000001597 -0.000002891 37 1 0.000000064 0.000000728 -0.000004086 38 1 -0.000000218 0.000001562 0.000001812 39 1 -0.000000383 0.000002926 0.000000676 40 1 0.000000187 -0.000001473 -0.000000803 41 1 -0.000000459 0.000003569 0.000000551 42 1 0.000000170 -0.000003057 0.000003542 43 1 0.000000417 -0.000003797 -0.000002150 44 1 -0.000000399 0.000001213 0.000006091 45 1 0.000000439 -0.000002584 -0.000001672 46 1 -0.000000217 0.000001919 -0.000000671 47 1 0.000000195 -0.000001305 -0.000001102 48 1 -0.000000406 0.000003270 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006091 RMS 0.000001652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000066 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= -2.09D-11 DEPred=-7.52D-12 R= 2.78D+00 Trust test= 2.78D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-5.04702859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24272 0.75728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 -0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55385 -0.00000 -0.00000 0.00000 -0.00000 2.55385 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 -0.00000 -0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R23 2.05946 0.00000 -0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 -0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R40 2.65275 -0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R49 2.64952 0.00000 -0.00000 0.00000 -0.00000 2.64952 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.098925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715032 2.562914 2 9 0 -3.569148 -1.141888 1.732315 3 9 0 -7.010465 -1.112036 -1.437630 4 8 0 -0.873474 0.289525 -1.258818 5 7 0 -2.130162 2.040757 0.730035 6 7 0 1.550132 -1.017926 0.230152 7 7 0 -1.822766 2.742866 -0.383038 8 7 0 -3.484071 3.761743 0.750016 9 7 0 8.660235 0.931252 -1.670435 10 6 0 -1.561191 -0.210095 -0.138940 11 6 0 -0.886811 -1.562552 0.256372 12 6 0 -1.437745 0.801628 1.025184 13 6 0 -3.038172 -0.457749 -0.476158 14 6 0 -0.805408 -2.514197 -0.940370 15 6 0 0.478307 -1.383653 0.866444 16 6 0 -3.968969 -0.907078 0.462166 17 6 0 -3.519357 -0.243088 -1.770075 18 6 0 2.652041 -0.968853 1.055485 19 6 0 -5.304213 -1.134358 0.171257 20 6 0 -4.851049 -0.457126 -2.113411 21 6 0 -3.121545 2.659969 1.389428 22 6 0 2.404129 -1.316490 2.361234 23 6 0 -5.722500 -0.899734 -1.130322 24 6 0 3.948666 -0.565585 0.491679 25 6 0 -2.664992 3.762547 -0.327564 26 6 0 5.114091 -0.524634 1.273141 27 6 0 4.033017 -0.209913 -0.863085 28 6 0 6.325909 -0.140950 0.723241 29 6 0 5.239891 0.175410 -1.424866 30 6 0 6.396333 0.212353 -0.632992 31 6 0 7.644077 0.608561 -1.204831 32 1 0 -1.527241 -2.012056 1.021201 33 1 0 -0.379692 1.026518 1.181834 34 1 0 -1.858874 0.401626 1.947332 35 1 0 -0.152152 -2.101178 -1.710359 36 1 0 -1.796914 -2.678404 -1.369959 37 1 0 -0.404154 -3.480208 -0.623008 38 1 0 -1.071866 1.244837 -1.315715 39 1 0 -2.815569 0.094673 -2.522317 40 1 0 -5.989143 -1.481718 0.935492 41 1 0 -5.210960 -0.286998 -3.121832 42 1 0 -3.534986 2.283550 2.314766 43 1 0 3.087244 -1.361419 3.197309 44 1 0 -2.679225 4.528691 -1.090743 45 1 0 5.081694 -0.795775 2.323085 46 1 0 3.134172 -0.240033 -1.468326 47 1 0 7.219932 -0.113519 1.336924 48 1 0 5.293128 0.448556 -2.473434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436848 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611306 4.273463 6.297539 0.000000 5 N 5.076304 3.633797 6.201309 2.932851 0.000000 6 N 2.562360 5.336562 8.722051 3.130548 4.811443 7 N 5.931094 4.755616 6.548637 2.772549 1.351437 8 N 7.156883 5.001775 6.401169 4.786118 2.189808 9 N 9.352730 12.862133 15.805065 9.564145 11.109722 10 C 3.861733 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672955 2.969877 6.386139 2.407761 1.449826 13 C 5.017735 2.372201 4.139037 2.420101 2.919232 14 C 3.916037 4.082247 6.380914 2.822570 5.029198 15 C 1.749974 4.146092 7.839913 3.023835 4.306890 16 C 5.229524 1.352136 3.591926 3.738413 3.484637 17 C 6.259462 3.616222 3.612953 2.746953 3.660103 18 C 2.538015 6.260291 9.979988 4.400997 5.659782 19 C 6.536650 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661312 21 C 5.959656 3.843441 6.110971 4.205476 1.342037 22 C 1.712012 6.008832 10.154198 5.140695 5.872964 23 C 7.497748 3.590300 1.341031 4.994386 5.001230 24 C 3.979156 7.641259 11.141067 5.200816 6.618306 25 C 7.073228 5.395748 6.623967 4.017294 2.090245 26 C 4.702503 8.717253 12.437772 6.551688 7.704246 27 C 4.977126 8.086878 11.095153 4.947696 6.751912 28 C 6.077595 9.996613 13.545156 7.479638 8.732985 29 C 6.294649 9.449987 12.317828 6.116685 7.901949 30 C 6.767109 10.331479 13.496061 7.297103 8.826212 31 C 8.191692 11.722940 14.757040 8.523695 10.066312 32 H 2.767193 2.330722 6.076318 3.305023 4.107747 33 H 3.271525 3.895851 7.443263 2.596875 2.072908 34 H 3.416544 2.313808 6.347285 3.356036 2.059651 35 H 4.384792 4.944503 6.934640 2.537648 5.198430 36 H 4.784301 3.889191 5.444190 3.110257 5.176052 37 H 3.821161 4.586117 7.065068 3.851676 5.940613 38 H 5.208543 4.606882 6.390357 0.977352 2.436918 39 H 6.469772 4.494314 4.497759 2.325108 3.851600 40 H 6.938156 2.570367 2.609880 5.841435 5.228937 41 H 8.360950 5.195107 2.599123 4.755731 5.454048 42 H 5.867149 3.474773 6.139172 4.881627 2.131631 43 H 2.446143 6.819235 11.113441 6.186273 6.699520 44 H 8.006407 6.396647 7.120236 4.610803 3.131536 45 H 4.433272 8.677896 12.667411 7.033629 7.911674 46 H 4.909590 7.482778 10.182092 4.047908 6.143941 47 H 6.775667 10.845190 14.532701 8.509028 9.614233 48 H 7.118504 9.937695 12.445350 6.287095 8.240300 6 7 8 9 10 6 N 0.000000 7 N 5.088811 0.000000 8 N 6.961227 2.254297 0.000000 9 N 7.613482 10.716000 12.702537 0.000000 10 C 3.235606 2.974556 4.501467 10.398351 0.000000 11 C 2.497197 4.452132 5.944540 10.053742 1.562114 12 C 3.587514 2.428937 3.609079 10.452386 1.547258 13 C 4.676024 3.424882 4.416609 11.840961 1.535097 14 C 3.026139 5.383526 7.029941 10.099629 2.553896 15 C 1.299012 4.887157 6.495313 8.873471 2.558826 16 C 5.525088 4.317713 4.702751 12.939252 2.577695 17 C 5.504634 3.703810 4.731889 12.236481 2.548745 18 C 1.377602 5.989166 7.753949 6.865817 4.444513 19 C 6.855587 5.240285 5.255443 14.236025 3.867907 20 C 6.839730 4.733353 5.278892 13.589651 3.844831 21 C 6.057672 2.198940 1.324454 12.294779 3.606644 22 C 2.315159 6.471170 7.940741 7.774675 4.816507 23 C 7.399732 5.388403 5.502327 14.508870 4.333005 24 C 2.454786 6.709725 8.604538 5.395753 5.557209 25 C 6.397753 1.323696 1.353540 11.750758 4.127450 26 C 3.746061 7.844710 9.621594 4.833155 6.830249 27 C 2.830684 6.575678 8.653482 4.833759 5.640881 28 C 4.880602 8.714422 10.557814 3.511179 7.934386 29 C 4.216332 7.586723 9.679845 3.511461 6.932311 30 C 5.073881 8.603462 10.589299 2.591980 7.984030 31 C 6.468447 9.739184 11.730288 1.163398 9.302864 32 H 3.329305 4.966740 6.102416 10.940413 2.143396 33 H 2.968108 2.734436 4.159939 9.479704 2.160925 34 H 4.072488 3.303534 3.919849 11.136445 2.194391 35 H 2.799427 5.293155 7.178368 9.319625 2.833891 36 H 4.064512 5.510431 6.986866 11.066701 2.768307 37 H 3.257292 6.387229 7.988550 10.135149 3.502384 38 H 3.792713 1.917766 4.052257 9.743611 1.934183 39 H 5.279518 3.546138 4.960086 11.537749 2.710504 40 H 7.586387 6.078185 5.814093 15.073738 4.730559 41 H 7.581716 5.306687 5.862223 14.000027 4.714273 42 H 6.411223 3.228129 2.153158 12.900929 4.016816 43 H 3.359274 7.332956 8.684366 7.746580 5.836442 44 H 7.099097 2.103221 2.150437 11.910540 4.961050 45 H 4.111162 8.216852 9.829438 5.633541 7.108622 46 H 2.449313 5.886152 8.045893 5.652445 4.880020 47 H 5.847182 9.637821 11.399026 3.494314 8.904809 48 H 4.844581 7.763347 9.920033 3.495027 7.270857 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070783 0.000000 15 C 1.505901 2.910654 3.876275 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815503 4.490972 17 C 3.574601 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456666 5.914870 4.280827 2.221017 19 C 4.438923 4.407585 2.451916 4.835176 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175761 21 C 4.909942 2.534026 3.634216 6.128984 5.439056 22 C 3.914240 4.586006 6.197328 4.757753 2.438790 23 C 5.074065 5.089200 2.798017 5.178838 6.532324 24 C 4.942787 5.582770 7.054377 5.333767 3.585118 25 C 5.644430 3.478952 4.239368 6.575037 6.147305 26 C 6.174295 6.689321 8.338100 6.625591 4.732210 27 C 5.223745 5.875203 7.086102 5.359669 4.123699 28 C 7.366291 7.826490 9.445895 7.697765 5.979905 29 C 6.586619 7.140428 8.356271 6.634332 5.509397 30 C 7.548870 8.029294 9.459572 7.706726 6.310196 31 C 8.923278 9.353594 10.760038 9.011956 7.720580 32 H 1.094152 2.815110 2.634553 2.149640 2.107383 33 H 2.795878 1.092974 3.466915 4.149898 2.577704 34 H 2.768077 1.089821 2.828882 4.236820 3.133362 35 H 2.167457 4.190731 3.543052 1.090968 2.748133 36 H 2.172180 4.239851 2.696463 1.092976 3.443038 37 H 2.164179 4.703080 4.011842 1.093115 2.718961 38 H 3.222907 2.410416 2.733132 3.787113 3.751508 39 H 3.766645 3.870781 2.131076 3.653698 4.951643 40 H 5.147964 5.092832 3.427755 5.608564 6.468562 41 H 5.633610 5.711392 3.427791 5.397044 7.033972 42 H 5.103168 2.873593 3.943450 6.408189 5.626059 43 H 4.947997 5.465567 7.199424 5.796725 3.498568 44 H 6.490817 4.461997 5.036977 7.289450 6.982578 45 H 6.362570 6.836617 8.595478 6.947020 4.864008 46 H 4.570771 5.310845 6.255368 4.579394 3.716536 47 H 8.305815 8.711490 10.422786 8.680749 6.876344 48 H 7.048974 7.594053 8.615164 6.951283 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647828 6.826176 0.000000 19 C 1.385338 2.783675 8.006949 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309112 6.827457 4.543665 4.997734 22 C 6.662616 7.301204 1.373788 8.015467 8.567296 23 C 2.368743 2.386275 8.655372 1.387127 1.386288 24 C 7.925051 7.809666 1.470285 9.275879 9.177867 25 C 4.912172 4.342337 7.250504 5.585159 5.076784 26 C 9.127208 9.158431 2.511254 10.494140 10.525080 27 C 8.140891 7.606712 2.482739 9.439721 8.975024 28 C 10.326647 10.156590 3.780624 11.685516 11.535638 29 C 9.462335 8.776031 3.762771 10.744358 10.134163 30 C 10.482937 9.991060 4.273865 11.805220 11.364129 31 C 11.829576 11.210131 5.702428 13.137336 12.573359 32 H 2.737798 3.858626 4.307650 3.969670 4.826107 33 H 4.140003 4.492567 3.631649 5.471889 5.749163 34 H 2.893255 4.122132 4.798121 4.169418 5.116659 35 H 4.551245 3.846314 4.098238 5.569466 4.994496 36 H 3.348448 3.009596 5.347761 4.130445 3.848966 37 H 4.528411 4.636723 4.297042 5.490396 5.579893 38 H 4.023034 2.900098 4.938674 5.077836 4.220808 39 H 3.352756 1.084097 6.620160 3.867713 2.148223 40 H 2.152987 3.867059 8.657222 1.083440 3.411871 41 H 3.843447 2.165802 8.929821 3.401640 1.084155 42 H 3.714912 4.803131 7.102339 4.405325 5.371413 43 H 7.581397 8.341027 2.220567 8.923290 9.593643 44 H 5.798495 4.892564 7.953092 6.368150 5.533628 45 H 9.240666 9.541357 2.745902 10.611884 10.883776 46 H 7.390965 6.660369 2.670815 8.642592 8.014176 47 H 11.251065 11.180454 4.655796 12.619632 12.559119 48 H 9.810297 8.867523 4.630082 11.036469 10.190888 21 22 23 24 25 21 C 0.000000 22 C 6.876751 0.000000 23 C 5.077951 8.854758 0.000000 24 C 7.822917 2.538640 9.811931 0.000000 25 C 2.090977 7.663044 5.632907 7.946342 0.000000 26 C 8.830681 3.025703 11.106261 1.403773 9.025315 27 C 8.031052 3.778098 9.783525 1.403212 7.805802 28 C 9.876403 4.409680 12.213746 2.425948 9.857879 29 C 9.165528 4.960027 11.018925 2.426825 8.749789 30 C 10.033494 5.219238 12.179908 2.803774 9.736774 31 C 11.262196 6.624175 13.451612 4.232355 10.816382 32 H 4.950274 4.211314 4.844224 5.688429 6.038186 33 H 3.198284 3.824961 6.132056 4.663237 3.871270 34 H 2.646830 4.614806 5.108140 6.064812 4.137726 35 H 6.410498 4.871158 5.727886 4.901400 6.527615 36 H 6.153624 5.781468 4.316401 6.398546 6.582249 37 H 7.009699 4.633986 5.933044 5.355800 7.593166 38 H 3.677170 5.671234 5.124641 5.634717 3.139006 39 H 4.687869 7.285993 3.372942 7.434715 4.277022 40 H 5.057939 8.515107 2.162728 9.989810 6.336215 41 H 5.779424 9.439992 2.145514 9.850574 5.539739 42 H 1.081145 6.945181 5.175630 8.212568 3.150593 43 H 7.615054 1.080595 9.826145 2.948870 8.471598 44 H 3.136721 8.480729 6.223414 8.507916 1.081489 45 H 8.950252 2.727995 11.343167 2.165823 9.370987 46 H 7.463965 4.044411 8.887637 2.147325 7.138088 47 H 10.707061 5.068364 13.198939 3.408811 10.747378 48 H 9.519389 5.902180 11.178814 3.409979 8.883635 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427732 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810520 6.141231 8.078476 7.520793 8.394484 33 H 5.709296 5.018212 6.821904 6.252918 7.061938 34 H 7.066452 6.556432 8.293580 7.862275 8.651147 35 H 6.254605 4.670160 7.192370 5.859905 7.028215 36 H 7.706277 6.351257 8.763585 7.593675 8.719455 37 H 6.540782 5.517332 7.632613 6.772131 7.738328 38 H 6.935364 5.327382 7.797745 6.402645 7.570081 39 H 8.812977 7.053294 9.703391 8.130274 9.404389 40 H 11.149521 10.261387 12.389642 11.593471 12.598811 41 H 11.224034 9.516248 12.161631 10.597821 11.881621 42 H 9.153001 8.578506 10.278541 9.768704 10.564574 43 H 2.917317 4.325188 4.254352 5.325432 5.300758 44 H 9.584353 8.219512 10.304781 9.042958 10.060121 45 H 1.084873 3.405090 2.129876 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381629 3.252016 0.000000 34 H 10.014241 2.606446 1.778893 0.000000 35 H 8.269186 3.059450 4.266033 4.749277 0.000000 36 H 9.998185 2.496876 4.716632 4.527123 1.776036 37 H 9.046025 2.473907 4.854753 4.877652 1.774137 38 H 8.739840 4.034339 2.600868 3.460905 3.492482 39 H 10.554811 4.319099 4.530184 4.581184 3.546100 40 H 13.957612 4.494127 6.149624 4.650798 6.438534 41 H 13.028004 5.806060 6.602122 6.116135 5.556531 42 H 11.839113 4.914935 3.580440 2.546762 6.846243 43 H 6.635087 5.143174 4.667336 5.397671 5.926731 44 H 11.043142 6.969128 4.766305 5.189946 7.122161 45 H 4.580847 6.844871 5.869407 7.053116 6.735421 46 H 4.596605 5.573741 4.579819 6.083500 3.784491 47 H 2.676157 8.956403 7.686223 9.113874 8.220971 48 H 2.676175 8.048883 6.773175 8.408122 6.060900 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171048 4.711908 2.412315 0.000000 40 H 4.931729 6.133106 6.056537 4.951063 0.000000 41 H 4.521459 6.288568 4.768718 2.498597 4.300559 42 H 6.420209 7.187039 4.508467 5.357809 4.701332 43 H 6.815379 5.592311 6.667694 8.347306 9.354736 44 H 7.266268 8.338896 3.663047 4.661385 7.154453 45 H 8.031072 6.780868 7.434465 9.307931 11.178523 46 H 5.501904 4.871658 4.463058 6.051640 9.516040 47 H 9.757529 8.561695 8.811104 10.753994 13.285812 48 H 7.827147 7.163678 6.518246 8.116563 11.943047 41 42 43 44 45 41 H 0.000000 42 H 6.242853 0.000000 43 H 10.485519 7.610428 0.000000 44 H 5.807398 4.167790 9.291552 0.000000 45 H 11.655244 9.150382 2.249900 10.011794 0.000000 46 H 8.507498 8.072047 4.798735 7.528538 4.298429 47 H 13.207486 11.062115 4.700787 11.199865 2.451540 48 H 10.549755 10.209293 6.348169 9.061884 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741158 0.0623074 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3364709181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1638 1439. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1635 996. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000513 -0.000003074 -0.000002111 2 9 0.000000314 -0.000002328 -0.000000741 3 9 -0.000000194 0.000001405 -0.000000210 4 8 -0.000000216 0.000001518 0.000000604 5 7 0.000000054 -0.000000935 0.000002866 6 7 0.000000073 -0.000000192 -0.000001379 7 7 -0.000000335 0.000000287 0.000003874 8 7 -0.000000172 -0.000001019 0.000005209 9 7 -0.000000285 0.000002463 -0.000000036 10 6 -0.000000051 0.000000033 0.000000137 11 6 0.000000083 -0.000000346 -0.000001711 12 6 0.000000080 -0.000001314 0.000001330 13 6 -0.000000047 0.000000414 -0.000000019 14 6 -0.000000035 0.000001098 -0.000002843 15 6 0.000000159 -0.000001146 -0.000001660 16 6 0.000000151 -0.000000768 -0.000000441 17 6 -0.000000212 0.000001977 0.000000402 18 6 0.000000256 -0.000001182 -0.000001369 19 6 0.000000036 -0.000000491 -0.000000515 20 6 -0.000000311 0.000002341 0.000000270 21 6 0.000000218 -0.000002059 0.000003891 22 6 0.000000410 -0.000002868 -0.000001912 23 6 -0.000000078 0.000001095 -0.000000096 24 6 0.000000089 -0.000000448 -0.000001148 25 6 -0.000000093 0.000000245 0.000005101 26 6 0.000000207 -0.000001350 -0.000001332 27 6 -0.000000094 0.000001248 -0.000000764 28 6 0.000000112 -0.000000590 -0.000001105 29 6 -0.000000154 0.000001995 -0.000000419 30 6 -0.000000062 0.000001075 -0.000000563 31 6 -0.000000316 0.000001786 -0.000000242 32 1 0.000000261 -0.000001368 -0.000002134 33 1 0.000000111 -0.000001505 0.000001435 34 1 0.000000283 -0.000002514 0.000000890 35 1 -0.000000151 0.000002074 -0.000002458 36 1 -0.000000084 0.000001569 -0.000002920 37 1 0.000000081 0.000000713 -0.000004113 38 1 -0.000000245 0.000001533 0.000001793 39 1 -0.000000399 0.000002936 0.000000639 40 1 0.000000215 -0.000001462 -0.000000807 41 1 -0.000000450 0.000003568 0.000000541 42 1 0.000000213 -0.000003043 0.000003499 43 1 0.000000519 -0.000003827 -0.000002034 44 1 -0.000000403 0.000001212 0.000006084 45 1 0.000000403 -0.000002644 -0.000001605 46 1 -0.000000230 0.000001936 -0.000000653 47 1 0.000000180 -0.000001330 -0.000001106 48 1 -0.000000404 0.000003282 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006084 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000027 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= 3.91D-11 DEPred=-2.10D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.09795076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68275 0.31725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 0.00000 -0.00000 0.00000 0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 0.00000 0.00000 1.84693 R7 2.55385 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 -0.00000 -0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 -0.00000 2.50142 R13 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-0.00228 -0.00000 0.00000 -0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 -0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 -0.00000 -0.00000 3.13791 D101 -3.14074 0.00000 0.00000 0.00000 0.00000 -3.14074 D102 0.00258 0.00000 0.00000 0.00000 0.00000 0.00258 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00049 D104 -3.13937 -0.00000 0.00000 -0.00000 0.00000 -3.13937 D105 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14101 D106 0.00048 -0.00000 -0.00000 -0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 0.00000 -0.00000 0.00000 -0.00000 3.13947 D112 -0.00127 0.00000 -0.00000 0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 -0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 -0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 0.00000 -0.00000 -0.00000 -3.14139 D119 3.14083 0.00000 -0.00000 0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 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 0.000021 0.000004 NO Predicted change in Energy=-5.251181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715059 2.562909 2 9 0 -3.569144 -1.141873 1.732323 3 9 0 -7.010473 -1.112024 -1.437610 4 8 0 -0.873475 0.289509 -1.258829 5 7 0 -2.130146 2.040757 0.730020 6 7 0 1.550128 -1.017931 0.230153 7 7 0 -1.822755 2.742856 -0.383060 8 7 0 -3.484045 3.761750 0.750000 9 7 0 8.660222 0.931297 -1.670419 10 6 0 -1.561189 -0.210102 -0.138946 11 6 0 -0.886814 -1.562560 0.256370 12 6 0 -1.437734 0.801626 1.025172 13 6 0 -3.038173 -0.457751 -0.476157 14 6 0 -0.805414 -2.514210 -0.940369 15 6 0 0.478304 -1.383665 0.866442 16 6 0 -3.968969 -0.907069 0.462174 17 6 0 -3.519361 -0.243097 -1.770073 18 6 0 2.652038 -0.968864 1.055486 19 6 0 -5.304215 -1.134344 0.171272 20 6 0 -4.851056 -0.457130 -2.113403 21 6 0 -3.121521 2.659978 1.389417 22 6 0 2.404127 -1.316515 2.361232 23 6 0 -5.722505 -0.899727 -1.130308 24 6 0 3.948661 -0.565587 0.491683 25 6 0 -2.664974 3.762543 -0.327587 26 6 0 5.114090 -0.524653 1.273141 27 6 0 4.033007 -0.209887 -0.863074 28 6 0 6.325905 -0.140957 0.723243 29 6 0 5.239879 0.175447 -1.424852 30 6 0 6.396323 0.212375 -0.632982 31 6 0 7.644065 0.608595 -1.204818 32 1 0 -1.527246 -2.012060 1.021200 33 1 0 -0.379678 1.026512 1.181816 34 1 0 -1.858861 0.401630 1.947325 35 1 0 -0.152157 -2.101195 -1.710359 36 1 0 -1.796921 -2.678414 -1.369958 37 1 0 -0.404164 -3.480221 -0.623004 38 1 0 -1.071864 1.244821 -1.315731 39 1 0 -2.815575 0.094655 -2.522320 40 1 0 -5.989144 -1.481695 0.935512 41 1 0 -5.210969 -0.287008 -3.121824 42 1 0 -3.534957 2.283568 2.314761 43 1 0 3.087243 -1.361450 3.197305 44 1 0 -2.679209 4.528681 -1.090770 45 1 0 5.081697 -0.795817 2.323079 46 1 0 3.134160 -0.239994 -1.468313 47 1 0 7.219931 -0.113539 1.336924 48 1 0 5.293111 0.448616 -2.473415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611316 4.273463 6.297539 0.000000 5 N 5.076318 3.633794 6.201309 2.932851 0.000000 6 N 2.562360 5.336556 8.722051 3.130547 4.811429 7 N 5.931110 4.755612 6.548633 2.772547 1.351437 8 N 7.156896 5.001772 6.401172 4.786118 2.189809 9 N 9.352730 12.862118 15.805063 9.564135 11.109683 10 C 3.861740 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672967 2.969876 6.386139 2.407761 1.449826 13 C 5.017737 2.372201 4.139037 2.420101 2.919232 14 C 3.916031 4.082254 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839912 3.023839 4.306889 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660106 18 C 2.538015 6.260284 9.979987 4.401001 5.659773 19 C 6.536647 2.333969 2.345274 4.868676 4.524177 20 C 7.405262 4.111178 2.355560 4.136292 4.661314 21 C 5.959667 3.843439 6.110976 4.205477 1.342037 22 C 1.712012 6.008827 10.154196 5.140704 5.872968 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641249 11.141067 5.200815 6.618287 25 C 7.073244 5.395744 6.623965 4.017293 2.090244 26 C 4.702504 8.717245 12.437773 6.551692 7.704236 27 C 4.977126 8.086865 11.095151 4.947685 6.751874 28 C 6.077595 9.996604 13.545155 7.479639 8.732968 29 C 6.294649 9.449973 12.317827 6.116671 7.901906 30 C 6.767109 10.331467 13.496060 7.297096 8.826179 31 C 8.191692 11.722926 14.757039 8.523686 10.066275 32 H 2.767191 2.330724 6.076314 3.305023 4.107749 33 H 3.271542 3.895850 7.443263 2.596875 2.072908 34 H 3.416553 2.313806 6.347286 3.356037 2.059651 35 H 4.384787 4.944509 6.934648 2.537645 5.198428 36 H 4.784296 3.889201 5.444196 3.110253 5.176053 37 H 3.821150 4.586124 7.065072 3.851674 5.940613 38 H 5.208557 4.606881 6.390355 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325109 3.851603 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454051 42 H 5.867158 3.474773 6.139181 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186283 6.699526 44 H 8.006423 6.396642 7.120232 4.610802 3.131536 45 H 4.433273 8.677892 12.667413 7.033639 7.911679 46 H 4.909589 7.482763 10.182089 4.047888 6.143892 47 H 6.775667 10.845181 14.532701 8.509031 9.614222 48 H 7.118504 9.937679 12.445347 6.287076 8.240246 6 7 8 9 10 6 N 0.000000 7 N 5.088800 0.000000 8 N 6.961213 2.254297 0.000000 9 N 7.613481 10.715962 12.702484 0.000000 10 C 3.235601 2.974554 4.501468 10.398338 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587500 2.428937 3.609079 10.452355 1.547258 13 C 4.676022 3.424879 4.416611 11.840952 1.535096 14 C 3.026145 5.383523 7.029942 10.099641 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525084 4.317709 4.702751 12.939242 2.577695 17 C 5.504634 3.703808 4.731894 12.236477 2.548745 18 C 1.377602 5.989162 7.753938 6.865817 4.444511 19 C 6.855585 5.240280 5.255444 14.236018 3.867907 20 C 6.839730 4.733351 5.278897 13.589650 3.844831 21 C 6.057657 2.198939 1.324455 12.294730 3.606645 22 C 2.315159 6.471180 7.940745 7.774676 4.816510 23 C 7.399731 5.388399 5.502330 14.508866 4.333005 24 C 2.454785 6.709710 8.604516 5.395753 5.557203 25 C 6.397741 1.323696 1.353540 11.750711 4.127449 26 C 3.746060 7.844707 9.621583 4.833155 6.830248 27 C 2.830683 6.575641 8.653437 4.833759 5.640868 28 C 4.880601 8.714411 10.557792 3.511179 7.934382 29 C 4.216332 7.586680 9.679793 3.511461 6.932296 30 C 5.073880 8.603432 10.589258 2.591980 7.984019 31 C 6.468446 9.739150 11.730240 1.163398 9.302852 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968090 2.734437 4.159939 9.479668 2.160925 34 H 4.072473 3.303534 3.919850 11.136414 2.194391 35 H 2.799433 5.293152 7.178368 9.319637 2.833891 36 H 4.064517 5.510427 6.986868 11.066713 2.768307 37 H 3.257301 6.387227 7.988551 10.135170 3.502384 38 H 3.792710 1.917765 4.052258 9.743593 1.934183 39 H 5.279519 3.546139 4.960093 11.537748 2.710504 40 H 7.586385 6.078179 5.814091 15.073729 4.730559 41 H 7.581718 5.306685 5.862230 14.000028 4.714273 42 H 6.411207 3.228129 2.153158 12.900879 4.016818 43 H 3.359273 7.332968 8.684372 7.746581 5.836446 44 H 7.099087 2.103221 2.150437 11.910493 4.961049 45 H 4.111162 8.216864 9.829443 5.633541 7.108627 46 H 2.449312 5.886100 8.045838 5.652445 4.880001 47 H 5.847181 9.637817 11.399011 3.494314 8.904807 48 H 4.844581 7.763290 9.919966 3.495027 7.270838 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526963 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105439 1.395970 3.815509 4.490970 17 C 3.574599 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280831 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586008 6.197328 4.757751 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582753 7.054374 5.333773 3.585118 25 C 5.644430 3.478952 4.239367 6.575035 6.147305 26 C 6.174295 6.689312 8.338099 6.625594 4.732210 27 C 5.223745 5.875171 7.086093 5.359682 4.123699 28 C 7.366291 7.826475 9.445892 7.697769 5.979905 29 C 6.586618 7.140394 8.356261 6.634346 5.509397 30 C 7.548869 8.029268 9.459566 7.706736 6.310195 31 C 8.923277 9.353565 10.760030 9.011967 7.720579 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828883 4.236821 3.133357 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239852 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751512 39 H 3.766643 3.870783 2.131077 3.653695 4.951645 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397044 7.033972 42 H 5.103170 2.873593 3.943456 6.408194 5.626055 43 H 4.947997 5.465572 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036975 7.289447 6.982579 45 H 6.362571 6.836619 8.595481 6.947018 4.864009 46 H 4.570770 5.310805 6.255356 4.579413 3.716535 47 H 8.305815 8.711479 10.422784 8.680751 6.876344 48 H 7.048974 7.594011 8.615151 6.951300 6.139565 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006946 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781768 4.309118 6.827444 4.543668 4.997740 22 C 6.662613 7.301207 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655371 1.387127 1.386287 24 C 7.925045 7.809666 1.470285 9.275875 9.177867 25 C 4.912169 4.342338 7.250498 5.585155 5.076785 26 C 9.127204 9.158433 2.511254 10.494137 10.525083 27 C 8.140882 7.606708 2.482739 9.439714 8.975022 28 C 10.326641 10.156591 3.780623 11.685512 11.535640 29 C 9.462324 8.776026 3.762771 10.744351 10.134161 30 C 10.482929 9.991057 4.273865 11.805214 11.364129 31 C 11.829567 11.210128 5.702428 13.137329 12.573358 32 H 2.737796 3.858622 4.307650 3.969668 4.826102 33 H 4.140003 4.492568 3.631637 5.471888 5.749164 34 H 2.893254 4.122133 4.798108 4.169418 5.116661 35 H 4.551251 3.846317 4.098242 5.569474 4.994501 36 H 3.348457 3.009595 5.347764 4.130454 3.848968 37 H 4.528416 4.636722 4.297048 5.490401 5.579893 38 H 4.023032 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102324 4.405331 5.371423 43 H 7.581393 8.341030 2.220567 8.923286 9.593644 44 H 5.798491 4.892563 7.953089 6.368145 5.533626 45 H 9.240666 9.541363 2.745902 10.611883 10.883780 46 H 7.390954 6.660361 2.670815 8.642585 8.014172 47 H 11.251060 11.180457 4.655795 12.619629 12.559122 48 H 9.810285 8.867515 4.630082 11.036460 10.190884 21 22 23 24 25 21 C 0.000000 22 C 6.876751 0.000000 23 C 5.077955 8.854756 0.000000 24 C 7.822894 2.538640 9.811929 0.000000 25 C 2.090977 7.663052 5.632905 7.946325 0.000000 26 C 8.830667 3.025704 11.106261 1.403773 9.025309 27 C 8.031009 3.778098 9.783522 1.403212 7.805760 28 C 9.876380 4.409681 12.213746 2.425948 9.857863 29 C 9.165479 4.960027 11.018921 2.426825 8.749740 30 C 10.033455 5.219239 12.179906 2.803774 9.736738 31 C 11.262152 6.624176 13.451609 4.232355 10.816340 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198283 3.824967 6.132056 4.663216 3.871271 34 H 2.646830 4.614803 5.108141 6.064793 4.137726 35 H 6.410499 4.871156 5.727893 4.901407 6.527613 36 H 6.153629 5.781466 4.316407 6.398551 6.582248 37 H 7.009701 4.633982 5.933047 5.355811 7.593165 38 H 3.677171 5.671244 5.124640 5.634713 3.139005 39 H 4.687875 7.285998 3.372942 7.434717 4.277025 40 H 5.057939 8.515102 2.162728 9.989805 6.336210 41 H 5.779431 9.439994 2.145514 9.850577 5.539740 42 H 1.081145 6.945177 5.175638 8.212541 3.150593 43 H 7.615057 1.080595 9.826143 2.948870 8.471610 44 H 3.136721 8.480739 6.223410 8.507901 1.081489 45 H 8.950253 2.727997 11.343168 2.165823 9.370997 46 H 7.463913 4.044410 8.887632 2.147325 7.138033 47 H 10.707044 5.068365 13.198938 3.408810 10.747370 48 H 9.519329 5.902179 11.178809 3.409979 8.883570 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718240 3.718393 2.452915 2.452783 1.428582 32 H 6.810521 6.141232 8.078477 7.520794 8.394485 33 H 5.709285 5.018172 6.821886 6.252876 7.061906 34 H 7.066439 6.556401 8.293562 7.862241 8.651119 35 H 6.254608 4.670175 7.192374 5.859920 7.028225 36 H 7.706279 6.351269 8.763589 7.593688 8.719464 37 H 6.540786 5.517355 7.632621 6.772156 7.738346 38 H 6.935367 5.327361 7.797743 6.402622 7.570067 39 H 8.812982 7.053291 9.703394 8.130271 9.404389 40 H 11.149517 10.261380 12.389636 11.593463 12.598803 41 H 11.224039 9.516249 12.161635 10.597821 11.881623 42 H 9.152983 8.578463 10.278514 9.768655 10.564533 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584350 8.219471 10.304768 9.042909 10.060087 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381595 3.252019 0.000000 34 H 10.014212 2.606449 1.778893 0.000000 35 H 8.269197 3.059450 4.266028 4.749276 0.000000 36 H 9.998196 2.496876 4.716631 4.527127 1.776036 37 H 9.046045 2.473907 4.854752 4.877653 1.774137 38 H 8.739823 4.034339 2.600869 3.460905 3.492480 39 H 10.554810 4.319095 4.530185 4.581186 3.546101 40 H 13.957604 4.494126 6.149624 4.650798 6.438542 41 H 13.028006 5.806055 6.602123 6.116137 5.556535 42 H 11.839067 4.914939 3.580438 2.546763 6.846245 43 H 6.635088 5.143173 4.667344 5.397670 5.926728 44 H 11.043100 6.969128 4.766307 5.189946 7.122158 45 H 4.580847 6.844871 5.869411 7.053114 6.735419 46 H 4.596605 5.573741 4.579768 6.083462 3.784512 47 H 2.676157 8.956403 7.686211 9.113860 8.220973 48 H 2.676175 8.048884 6.773125 8.408082 6.060919 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711904 2.412316 0.000000 40 H 4.931740 6.133113 6.056536 4.951063 0.000000 41 H 4.521458 6.288567 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357817 4.701337 43 H 6.815376 5.592305 6.667707 8.347312 9.354729 44 H 7.266265 8.338894 3.663046 4.661387 7.154447 45 H 8.031070 6.780864 7.434478 9.307940 11.178519 46 H 5.501920 4.871689 4.463025 6.051633 9.516032 47 H 9.757531 8.561699 8.811106 10.753999 13.285806 48 H 7.827164 7.163709 6.518212 8.116556 11.943038 41 42 43 44 45 41 H 0.000000 42 H 6.242863 0.000000 43 H 10.485521 7.610426 0.000000 44 H 5.807397 4.167790 9.291566 0.000000 45 H 11.655250 9.150378 2.249903 10.011808 0.000000 46 H 8.507496 8.071997 4.798735 7.528483 4.298429 47 H 13.207491 11.062093 4.700789 11.199860 2.451540 48 H 10.549753 10.209234 6.348170 9.061817 4.959805 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741155 0.0623076 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3369590537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3141. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1641 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3141. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3148 593. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000003148 -0.000002128 2 9 0.000000319 -0.000002340 -0.000000742 3 9 -0.000000119 0.000001413 -0.000000189 4 8 -0.000000198 0.000001468 0.000000607 5 7 0.000000043 -0.000000998 0.000002828 6 7 0.000000158 -0.000000225 -0.000001537 7 7 -0.000000199 0.000000392 0.000003833 8 7 -0.000000115 -0.000001076 0.000005302 9 7 -0.000000226 0.000002466 -0.000000070 10 6 0.000000016 0.000000138 0.000000068 11 6 0.000000122 -0.000000425 -0.000001702 12 6 0.000000095 -0.000001313 0.000001317 13 6 -0.000000033 0.000000409 0.000000002 14 6 -0.000000015 0.000001069 -0.000002877 15 6 0.000000068 -0.000001071 -0.000001523 16 6 0.000000071 -0.000000800 -0.000000385 17 6 -0.000000307 0.000001997 0.000000285 18 6 0.000000222 -0.000001227 -0.000001305 19 6 0.000000089 -0.000000493 -0.000000480 20 6 -0.000000284 0.000002337 0.000000311 21 6 0.000000050 -0.000001929 0.000003914 22 6 0.000000349 -0.000002801 -0.000001861 23 6 -0.000000165 0.000001086 -0.000000184 24 6 0.000000110 -0.000000431 -0.000001199 25 6 -0.000000162 0.000000160 0.000005101 26 6 0.000000299 -0.000001323 -0.000001260 27 6 -0.000000109 0.000001242 -0.000000802 28 6 0.000000126 -0.000000571 -0.000001126 29 6 -0.000000092 0.000001987 -0.000000389 30 6 0.000000009 0.000001090 -0.000000632 31 6 -0.000000518 0.000001737 -0.000000138 32 1 0.000000247 -0.000001352 -0.000002120 33 1 0.000000142 -0.000001512 0.000001437 34 1 0.000000269 -0.000002523 0.000000886 35 1 -0.000000151 0.000002083 -0.000002449 36 1 -0.000000074 0.000001584 -0.000002905 37 1 0.000000069 0.000000729 -0.000004102 38 1 -0.000000273 0.000001541 0.000001831 39 1 -0.000000372 0.000002956 0.000000674 40 1 0.000000211 -0.000001471 -0.000000813 41 1 -0.000000457 0.000003568 0.000000551 42 1 0.000000225 -0.000003039 0.000003450 43 1 0.000000529 -0.000003801 -0.000002067 44 1 -0.000000389 0.000001198 0.000006102 45 1 0.000000356 -0.000002630 -0.000001638 46 1 -0.000000226 0.000001919 -0.000000663 47 1 0.000000178 -0.000001315 -0.000001106 48 1 -0.000000413 0.000003247 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006102 RMS 0.000001649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000035 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= 1.05D-11 DEPred=-5.25D-12 R=-1.99D+00 Trust test=-1.99D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-2.13691433D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35000 0.65000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 0.00000 -0.00000 0.00000 3.30697 R2 3.23523 -0.00000 0.00000 -0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 0.00000 0.00000 2.55517 R4 2.53418 -0.00000 -0.00000 0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 -0.00000 0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 -0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 -0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 -0.00000 0.00000 2.53608 R10 2.45478 0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 0.00000 -0.00000 0.00000 0.00000 2.60329 R12 2.50142 -0.00000 0.00000 -0.00000 0.00000 2.50142 R13 2.50286 0.00000 -0.00000 0.00000 -0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 -0.00000 0.00000 2.95197 R17 2.92389 0.00000 -0.00000 0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 0.00000 -0.00000 0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 -0.00000 0.00000 -0.00000 2.84574 R21 2.06765 0.00000 -0.00000 0.00000 -0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 -0.00000 0.00000 -0.00000 2.05946 R24 2.63800 0.00000 -0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 0.00000 0.00000 -0.00000 0.00000 2.64010 R26 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 -0.00000 0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 -0.00000 0.00000 -0.00000 2.06569 R29 2.61791 -0.00000 -0.00000 0.00000 -0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 -0.00000 0.00000 -0.00000 0.00000 2.59608 R33 2.77844 0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 -0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 0.00000 -0.00000 0.00000 2.61970 R37 2.04876 -0.00000 0.00000 -0.00000 0.00000 2.04876 R38 2.04307 -0.00000 -0.00000 0.00000 -0.00000 2.04307 R39 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R40 2.65275 0.00000 0.00000 -0.00000 0.00000 2.65275 R41 2.65169 0.00000 -0.00000 0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 -0.00000 0.00000 -0.00000 2.04372 R43 2.61719 -0.00000 -0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 -0.00000 -0.00000 0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 -0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 -0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 0.00000 -0.00000 0.00000 -0.00000 1.56317 A2 1.86965 -0.00000 0.00000 -0.00000 0.00000 1.86965 A3 2.09794 0.00000 -0.00000 0.00000 -0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 0.00000 1.91027 A5 2.27460 -0.00000 0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 -0.00000 0.00000 -0.00000 1.95687 A7 1.79360 -0.00000 -0.00000 0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 -0.00000 0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 -0.00000 0.00000 -0.00000 0.00000 1.93155 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 0.00000 0.00000 -0.00000 0.00000 1.90846 A14 1.92573 0.00000 -0.00000 0.00000 -0.00000 1.92573 A15 1.94256 0.00000 -0.00000 0.00000 0.00000 1.94256 A16 1.97253 -0.00000 -0.00000 0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 -0.00000 0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 -0.00000 0.00000 -0.00000 1.92014 A19 1.89877 -0.00000 0.00000 -0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 -0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 -0.00000 0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 -0.00000 0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 0.00000 -0.00000 0.00000 1.89612 A25 1.94528 -0.00000 -0.00000 0.00000 -0.00000 1.94528 A26 1.90532 0.00000 -0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 0.00000 2.10603 A29 2.02900 -0.00000 0.00000 -0.00000 0.00000 2.02900 A30 1.92642 -0.00000 0.00000 -0.00000 0.00000 1.92642 A31 1.93088 -0.00000 -0.00000 0.00000 -0.00000 1.93088 A32 1.91968 -0.00000 -0.00000 0.00000 -0.00000 1.91968 A33 1.89934 0.00000 0.00000 -0.00000 0.00000 1.89934 A34 1.89618 0.00000 -0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 0.00000 0.00000 -0.00000 0.00000 1.89056 A36 1.98166 -0.00000 0.00000 -0.00000 0.00000 1.98166 A37 2.10797 0.00000 0.00000 -0.00000 0.00000 2.10797 A38 2.19319 -0.00000 -0.00000 0.00000 -0.00000 2.19319 A39 2.08305 0.00000 -0.00000 -0.00000 -0.00000 2.08305 A40 2.04179 0.00000 0.00000 -0.00000 0.00000 2.04179 A41 2.15834 -0.00000 0.00000 0.00000 0.00000 2.15834 A42 2.13458 -0.00000 -0.00000 0.00000 -0.00000 2.13458 A43 2.05661 -0.00000 -0.00000 0.00000 -0.00000 2.05661 A44 2.09197 0.00000 0.00000 -0.00000 0.00000 2.09197 A45 1.99992 0.00000 0.00000 -0.00000 0.00000 1.99992 A46 2.07765 -0.00000 0.00000 -0.00000 0.00000 2.07765 A47 2.20561 0.00000 -0.00000 0.00000 -0.00000 2.20561 A48 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 A49 2.11040 -0.00000 0.00000 -0.00000 0.00000 2.11040 A50 2.12407 -0.00000 -0.00000 0.00000 -0.00000 2.12407 A51 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 A52 2.12111 -0.00000 0.00000 -0.00000 0.00000 2.12111 A53 2.09558 -0.00000 -0.00000 0.00000 -0.00000 2.09558 A54 1.92710 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.742966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715047 2.562911 2 9 0 -3.569146 -1.141881 1.732320 3 9 0 -7.010469 -1.112029 -1.437619 4 8 0 -0.873475 0.289518 -1.258824 5 7 0 -2.130154 2.040757 0.730028 6 7 0 1.550130 -1.017928 0.230153 7 7 0 -1.822761 2.742861 -0.383049 8 7 0 -3.484058 3.761746 0.750009 9 7 0 8.660229 0.931275 -1.670426 10 6 0 -1.561190 -0.210099 -0.138944 11 6 0 -0.886812 -1.562556 0.256370 12 6 0 -1.437739 0.801627 1.025178 13 6 0 -3.038172 -0.457750 -0.476158 14 6 0 -0.805411 -2.514203 -0.940371 15 6 0 0.478306 -1.383659 0.866442 16 6 0 -3.968969 -0.907073 0.462171 17 6 0 -3.519359 -0.243092 -1.770074 18 6 0 2.652040 -0.968859 1.055486 19 6 0 -5.304214 -1.134351 0.171265 20 6 0 -4.851053 -0.457128 -2.113407 21 6 0 -3.121533 2.659973 1.389423 22 6 0 2.404128 -1.316504 2.361232 23 6 0 -5.722503 -0.899730 -1.130314 24 6 0 3.948663 -0.565586 0.491681 25 6 0 -2.664983 3.762545 -0.327575 26 6 0 5.114090 -0.524641 1.273142 27 6 0 4.033013 -0.209903 -0.863080 28 6 0 6.325907 -0.140950 0.723243 29 6 0 5.239886 0.175426 -1.424859 30 6 0 6.396328 0.212364 -0.632987 31 6 0 7.644071 0.608578 -1.204824 32 1 0 -1.527243 -2.012059 1.021200 33 1 0 -0.379684 1.026515 1.181824 34 1 0 -1.858867 0.401628 1.947329 35 1 0 -0.152155 -2.101186 -1.710360 36 1 0 -1.796917 -2.678409 -1.369960 37 1 0 -0.404159 -3.480214 -0.623007 38 1 0 -1.071866 1.244829 -1.315723 39 1 0 -2.815573 0.094664 -2.522319 40 1 0 -5.989143 -1.481706 0.935503 41 1 0 -5.210965 -0.287003 -3.121828 42 1 0 -3.534971 2.283559 2.314764 43 1 0 3.087243 -1.361437 3.197306 44 1 0 -2.679218 4.528686 -1.090756 45 1 0 5.081695 -0.795791 2.323084 46 1 0 3.134167 -0.240019 -1.468321 47 1 0 7.219931 -0.113524 1.336926 48 1 0 5.293121 0.448581 -2.473425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752979 4.678900 0.000000 4 O 4.611311 4.273463 6.297539 0.000000 5 N 5.076311 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336559 8.722051 3.130547 4.811436 7 N 5.931103 4.755614 6.548634 2.772548 1.351437 8 N 7.156890 5.001773 6.401170 4.786118 2.189809 9 N 9.352730 12.862125 15.805064 9.564140 11.109702 10 C 3.861736 2.898574 5.674035 1.405952 2.478948 11 C 2.833224 3.090357 6.369596 2.392941 3.841108 12 C 3.672961 2.969877 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916034 4.082251 6.380917 2.822569 5.029198 15 C 1.749974 4.146090 7.839913 3.023837 4.306889 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259463 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260287 9.979987 4.400999 5.659778 19 C 6.536648 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661313 21 C 5.959661 3.843440 6.110973 4.205477 1.342037 22 C 1.712012 6.008829 10.154197 5.140700 5.872967 23 C 7.497747 3.590300 1.341031 4.994386 5.001230 24 C 3.979155 7.641254 11.141067 5.200816 6.618296 25 C 7.073236 5.395745 6.623965 4.017293 2.090244 26 C 4.702504 8.717248 12.437772 6.551690 7.704239 27 C 4.977126 8.086872 11.095153 4.947692 6.751895 28 C 6.077595 9.996608 13.545155 7.479638 8.732975 29 C 6.294649 9.449980 12.317828 6.116679 7.901929 30 C 6.767109 10.331473 13.496061 7.297100 8.826195 31 C 8.191692 11.722933 14.757040 8.523691 10.066293 32 H 2.767192 2.330723 6.076316 3.305023 4.107748 33 H 3.271534 3.895850 7.443263 2.596875 2.072908 34 H 3.416548 2.313807 6.347286 3.356036 2.059651 35 H 4.384789 4.944506 6.934644 2.537646 5.198429 36 H 4.784298 3.889197 5.444194 3.110255 5.176052 37 H 3.821156 4.586121 7.065071 3.851675 5.940613 38 H 5.208551 4.606881 6.390356 0.977352 2.436918 39 H 6.469774 4.494314 4.497759 2.325109 3.851602 40 H 6.938153 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454049 42 H 5.867153 3.474773 6.139177 4.881628 2.131632 43 H 2.446142 6.819231 11.113439 6.186278 6.699524 44 H 8.006416 6.396644 7.120233 4.610803 3.131536 45 H 4.433273 8.677893 12.667411 7.033634 7.911674 46 H 4.909589 7.482771 10.182092 4.047900 6.143920 47 H 6.775667 10.845184 14.532700 8.509029 9.614225 48 H 7.118504 9.937688 12.445350 6.287087 8.240276 6 7 8 9 10 6 N 0.000000 7 N 5.088806 0.000000 8 N 6.961220 2.254297 0.000000 9 N 7.613481 10.715982 12.702510 0.000000 10 C 3.235604 2.974555 4.501468 10.398345 0.000000 11 C 2.497197 4.452131 5.944540 10.053742 1.562114 12 C 3.587507 2.428937 3.609079 10.452370 1.547258 13 C 4.676023 3.424880 4.416610 11.840957 1.535096 14 C 3.026142 5.383524 7.029941 10.099635 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525086 4.317710 4.702751 12.939247 2.577695 17 C 5.504634 3.703809 4.731891 12.236479 2.548745 18 C 1.377602 5.989164 7.753943 6.865816 4.444512 19 C 6.855586 5.240281 5.255443 14.236021 3.867907 20 C 6.839730 4.733352 5.278894 13.589651 3.844831 21 C 6.057664 2.198939 1.324455 12.294754 3.606645 22 C 2.315159 6.471176 7.940743 7.774675 4.816509 23 C 7.399731 5.388400 5.502328 14.508868 4.333005 24 C 2.454786 6.709718 8.604527 5.395753 5.557206 25 C 6.397747 1.323696 1.353540 11.750735 4.127449 26 C 3.746061 7.844708 9.621587 4.833155 6.830248 27 C 2.830683 6.575662 8.653462 4.833759 5.640875 28 C 4.880601 8.714416 10.557801 3.511179 7.934383 29 C 4.216332 7.586704 9.679821 3.511461 6.932304 30 C 5.073881 8.603448 10.589279 2.591980 7.984025 31 C 6.468446 9.739168 11.730264 1.163398 9.302858 32 H 3.329306 4.966740 6.102417 10.940413 2.143396 33 H 2.968099 2.734437 4.159939 9.479685 2.160925 34 H 4.072480 3.303534 3.919849 11.136429 2.194391 35 H 2.799430 5.293153 7.178368 9.319631 2.833891 36 H 4.064515 5.510429 6.986867 11.066707 2.768307 37 H 3.257297 6.387228 7.988551 10.135159 3.502384 38 H 3.792712 1.917766 4.052258 9.743603 1.934183 39 H 5.279519 3.546138 4.960090 11.537749 2.710504 40 H 7.586386 6.078181 5.814091 15.073733 4.730559 41 H 7.581717 5.306686 5.862226 14.000028 4.714273 42 H 6.411214 3.228129 2.153158 12.900903 4.016817 43 H 3.359273 7.332963 8.684370 7.746581 5.836444 44 H 7.099092 2.103221 2.150437 11.910518 4.961049 45 H 4.111162 8.216856 9.829437 5.633541 7.108624 46 H 2.449312 5.886130 8.045870 5.652444 4.880012 47 H 5.847181 9.637817 11.399016 3.494314 8.904807 48 H 4.844581 7.763322 9.920003 3.495027 7.270849 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906142 3.070785 0.000000 15 C 1.505901 2.910653 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815506 4.490971 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456661 5.914869 4.280829 2.221017 19 C 4.438924 4.407585 2.451916 4.835179 5.829491 20 C 4.749002 4.804778 2.442769 4.687728 6.175761 21 C 4.909943 2.534026 3.634217 6.128985 5.439054 22 C 3.914240 4.586007 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178841 6.532323 24 C 4.942787 5.582761 7.054375 5.333770 3.585118 25 C 5.644430 3.478952 4.239367 6.575036 6.147305 26 C 6.174295 6.689315 8.338100 6.625593 4.732210 27 C 5.223745 5.875188 7.086099 5.359675 4.123699 28 C 7.366291 7.826481 9.445893 7.697768 5.979905 29 C 6.586618 7.140412 8.356267 6.634338 5.509397 30 C 7.548870 8.029281 9.459569 7.706731 6.310196 31 C 8.923277 9.353579 10.760034 9.011961 7.720579 32 H 1.094152 2.815111 2.634552 2.149639 2.107383 33 H 2.795878 1.092974 3.466915 4.149896 2.577703 34 H 2.768077 1.089821 2.828882 4.236820 3.133359 35 H 2.167457 4.190730 3.543055 1.090968 2.748133 36 H 2.172180 4.239851 2.696465 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410416 2.733131 3.787111 3.751510 39 H 3.766644 3.870782 2.131076 3.653697 4.951644 40 H 5.147965 5.092831 3.427755 5.608568 6.468561 41 H 5.633610 5.711393 3.427791 5.397044 7.033972 42 H 5.103169 2.873593 3.943454 6.408192 5.626057 43 H 4.947997 5.465570 7.199424 5.796723 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836616 8.595479 6.947020 4.864009 46 H 4.570770 5.310827 6.255364 4.579402 3.716535 47 H 8.305815 8.711482 10.422784 8.680751 6.876344 48 H 7.048974 7.594033 8.615159 6.951291 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647826 6.826177 0.000000 19 C 1.385338 2.783675 8.006948 0.000000 20 C 2.759370 1.391796 8.160891 2.425636 0.000000 21 C 3.781767 4.309115 6.827450 4.543666 4.997737 22 C 6.662614 7.301206 1.373788 8.015465 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925048 7.809667 1.470285 9.275877 9.177867 25 C 4.912169 4.342337 7.250502 5.585156 5.076784 26 C 9.127206 9.158432 2.511254 10.494138 10.525082 27 C 8.140887 7.606711 2.482739 9.439718 8.975024 28 C 10.326643 10.156590 3.780624 11.685514 11.535639 29 C 9.462330 8.776030 3.762771 10.744355 10.134163 30 C 10.482933 9.991059 4.273865 11.805217 11.364130 31 C 11.829571 11.210130 5.702427 13.137333 12.573359 32 H 2.737797 3.858624 4.307650 3.969669 4.826104 33 H 4.140003 4.492567 3.631643 5.471888 5.749163 34 H 2.893255 4.122133 4.798114 4.169419 5.116660 35 H 4.551249 3.846315 4.098241 5.569470 4.994499 36 H 3.348453 3.009596 5.347763 4.130450 3.848967 37 H 4.528414 4.636722 4.297045 5.490399 5.579893 38 H 4.023033 2.900098 4.938676 5.077835 4.220807 39 H 3.352756 1.084097 6.620163 3.867713 2.148223 40 H 2.152987 3.867059 8.657220 1.083440 3.411871 41 H 3.843447 2.165802 8.929822 3.401640 1.084155 42 H 3.714915 4.803136 7.102331 4.405328 5.371418 43 H 7.581395 8.341029 2.220567 8.923287 9.593644 44 H 5.798492 4.892563 7.953091 6.368146 5.533626 45 H 9.240665 9.541359 2.745902 10.611882 10.883777 46 H 7.390961 6.660366 2.670815 8.642590 8.014176 47 H 11.251061 11.180455 4.655795 12.619630 12.559120 48 H 9.810292 8.867521 4.630082 11.036466 10.190887 21 22 23 24 25 21 C 0.000000 22 C 6.876751 0.000000 23 C 5.077953 8.854757 0.000000 24 C 7.822905 2.538640 9.811930 0.000000 25 C 2.090977 7.663049 5.632905 7.946334 0.000000 26 C 8.830672 3.025704 11.106261 1.403773 9.025311 27 C 8.031032 3.778098 9.783525 1.403212 7.805784 28 C 9.876390 4.409681 12.213746 2.425948 9.857870 29 C 9.165505 4.960027 11.018924 2.426825 8.749766 30 C 10.033474 5.219239 12.179908 2.803774 9.736756 31 C 11.262174 6.624176 13.451611 4.232355 10.816361 32 H 4.950275 4.211314 4.844222 5.688429 6.038186 33 H 3.198283 3.824964 6.132056 4.663226 3.871271 34 H 2.646830 4.614804 5.108141 6.064802 4.137726 35 H 6.410499 4.871157 5.727890 4.901404 6.527614 36 H 6.153627 5.781467 4.316404 6.398549 6.582248 37 H 7.009700 4.633984 5.933046 5.355805 7.593166 38 H 3.677170 5.671240 5.124640 5.634716 3.139005 39 H 4.687872 7.285996 3.372942 7.434717 4.277023 40 H 5.057938 8.515104 2.162728 9.989807 6.336211 41 H 5.779427 9.439993 2.145514 9.850576 5.539739 42 H 1.081145 6.945179 5.175634 8.212554 3.150593 43 H 7.615056 1.080595 9.826144 2.948870 8.471605 44 H 3.136721 8.480735 6.223411 8.507909 1.081489 45 H 8.950249 2.727996 11.343167 2.165823 9.370989 46 H 7.463942 4.044411 8.887636 2.147325 7.138065 47 H 10.707049 5.068365 13.198938 3.408810 10.747372 48 H 9.519362 5.902180 11.178813 3.409979 8.883606 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709289 5.018193 6.821893 6.252897 7.061921 34 H 7.066443 6.556417 8.293569 7.862258 8.651132 35 H 6.254608 4.670167 7.192373 5.859912 7.028220 36 H 7.706278 6.351262 8.763587 7.593681 8.719459 37 H 6.540785 5.517342 7.632618 6.772143 7.738337 38 H 6.935365 5.327374 7.797743 6.402636 7.570075 39 H 8.812980 7.053294 9.703393 8.130274 9.404390 40 H 11.149518 10.261384 12.389638 11.593468 12.598807 41 H 11.224037 9.516250 12.161633 10.597822 11.881623 42 H 9.152989 8.578486 10.278525 9.768680 10.564553 43 H 2.917318 4.325188 4.254353 5.325433 5.300758 44 H 9.584350 8.219495 10.304774 9.042936 10.060105 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381611 3.252018 0.000000 34 H 10.014226 2.606448 1.778893 0.000000 35 H 8.269191 3.059450 4.266030 4.749276 0.000000 36 H 9.998191 2.496876 4.716631 4.527125 1.776036 37 H 9.046035 2.473907 4.854752 4.877653 1.774137 38 H 8.739832 4.034339 2.600869 3.460905 3.492481 39 H 10.554811 4.319097 4.530185 4.581185 3.546100 40 H 13.957608 4.494126 6.149624 4.650798 6.438539 41 H 13.028005 5.806057 6.602123 6.116136 5.556533 42 H 11.839089 4.914937 3.580439 2.546762 6.846244 43 H 6.635088 5.143174 4.667341 5.397670 5.926729 44 H 11.043122 6.969128 4.766306 5.189946 7.122159 45 H 4.580847 6.844872 5.869406 7.053112 6.735422 46 H 4.596605 5.573741 4.579796 6.083483 3.784500 47 H 2.676157 8.956403 7.686214 9.113865 8.220973 48 H 2.676175 8.048883 6.773151 8.408103 6.060908 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990042 4.822004 0.000000 39 H 3.171045 4.711905 2.412316 0.000000 40 H 4.931735 6.133110 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420214 7.187041 4.508468 5.357814 4.701335 43 H 6.815377 5.592308 6.667702 8.347310 9.354732 44 H 7.266266 8.338894 3.663046 4.661385 7.154449 45 H 8.031072 6.780868 7.434470 9.307936 11.178520 46 H 5.501911 4.871671 4.463045 6.051639 9.516037 47 H 9.757531 8.561699 8.811104 10.753996 13.285808 48 H 7.827155 7.163692 6.518231 8.116561 11.943044 41 42 43 44 45 41 H 0.000000 42 H 6.242858 0.000000 43 H 10.485520 7.610427 0.000000 44 H 5.807397 4.167790 9.291561 0.000000 45 H 11.655247 9.150376 2.249901 10.011799 0.000000 46 H 8.507499 8.072025 4.798735 7.528515 4.298429 47 H 13.207488 11.062101 4.700788 11.199861 2.451540 48 H 10.549756 10.209266 6.348170 9.061855 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741157 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3367347603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2519 970. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2272. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2406 721. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000003172 -0.000002108 2 9 0.000000308 -0.000002326 -0.000000773 3 9 -0.000000168 0.000001408 -0.000000202 4 8 -0.000000206 0.000001482 0.000000601 5 7 0.000000038 -0.000001024 0.000002890 6 7 0.000000087 -0.000000237 -0.000001365 7 7 -0.000000215 0.000000361 0.000003808 8 7 -0.000000075 -0.000001067 0.000005272 9 7 -0.000000284 0.000002456 -0.000000041 10 6 -0.000000009 0.000000085 0.000000095 11 6 0.000000122 -0.000000389 -0.000001664 12 6 0.000000099 -0.000001342 0.000001323 13 6 -0.000000061 0.000000410 -0.000000002 14 6 -0.000000014 0.000001091 -0.000002870 15 6 0.000000200 -0.000001052 -0.000001657 16 6 0.000000125 -0.000000788 -0.000000382 17 6 -0.000000259 0.000001984 0.000000342 18 6 0.000000204 -0.000001201 -0.000001490 19 6 0.000000087 -0.000000492 -0.000000468 20 6 -0.000000289 0.000002344 0.000000277 21 6 0.000000083 -0.000001920 0.000003882 22 6 0.000000417 -0.000002799 -0.000001876 23 6 -0.000000137 0.000001094 -0.000000156 24 6 0.000000091 -0.000000445 -0.000001166 25 6 -0.000000217 0.000000214 0.000005122 26 6 0.000000215 -0.000001346 -0.000001286 27 6 -0.000000131 0.000001231 -0.000000755 28 6 0.000000109 -0.000000612 -0.000000988 29 6 -0.000000234 0.000001982 -0.000000455 30 6 -0.000000083 0.000001075 -0.000000598 31 6 -0.000000227 0.000001823 -0.000000273 32 1 0.000000249 -0.000001355 -0.000002133 33 1 0.000000125 -0.000001501 0.000001437 34 1 0.000000274 -0.000002512 0.000000882 35 1 -0.000000159 0.000002072 -0.000002443 36 1 -0.000000075 0.000001578 -0.000002910 37 1 0.000000071 0.000000725 -0.000004107 38 1 -0.000000258 0.000001539 0.000001812 39 1 -0.000000380 0.000002943 0.000000656 40 1 0.000000205 -0.000001465 -0.000000809 41 1 -0.000000458 0.000003565 0.000000543 42 1 0.000000230 -0.000003041 0.000003465 43 1 0.000000549 -0.000003812 -0.000002019 44 1 -0.000000388 0.000001189 0.000006098 45 1 0.000000383 -0.000002641 -0.000001633 46 1 -0.000000207 0.000001934 -0.000000647 47 1 0.000000208 -0.000001324 -0.000001102 48 1 -0.000000398 0.000003278 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006098 RMS 0.000001648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000039 RMS 0.000000008 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= -4.55D-12 DEPred=-5.74D-12 R= 7.92D-01 Trust test= 7.92D-01 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.14337630D-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: 0.92088 0.07912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 -0.00000 -0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 -0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 0.00000 0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 0.00000 -0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 -0.00000 0.00000 0.00000 2.45478 R11 2.60329 -0.00000 -0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 -0.00000 0.00000 0.00000 2.55782 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 0.00000 0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 -0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 0.00000 0.00000 2.63800 R25 2.64010 0.00000 -0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 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 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.232374D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751410 -1.715057 2.562908 2 9 0 -3.569145 -1.141877 1.732322 3 9 0 -7.010472 -1.112024 -1.437612 4 8 0 -0.873475 0.289512 -1.258828 5 7 0 -2.130148 2.040756 0.730024 6 7 0 1.550129 -1.017930 0.230152 7 7 0 -1.822757 2.742858 -0.383055 8 7 0 -3.484048 3.761749 0.750006 9 7 0 8.660224 0.931289 -1.670420 10 6 0 -1.561190 -0.210101 -0.138946 11 6 0 -0.886813 -1.562559 0.256369 12 6 0 -1.437735 0.801625 1.025174 13 6 0 -3.038173 -0.457750 -0.476157 14 6 0 -0.805413 -2.514207 -0.940372 15 6 0 0.478305 -1.383664 0.866441 16 6 0 -3.968969 -0.907071 0.462173 17 6 0 -3.519361 -0.243094 -1.770074 18 6 0 2.652039 -0.968863 1.055485 19 6 0 -5.304215 -1.134346 0.171269 20 6 0 -4.851056 -0.457128 -2.113404 21 6 0 -3.121523 2.659976 1.389421 22 6 0 2.404127 -1.316512 2.361231 23 6 0 -5.722505 -0.899727 -1.130310 24 6 0 3.948662 -0.565587 0.491681 25 6 0 -2.664976 3.762544 -0.327580 26 6 0 5.114088 -0.524641 1.273143 27 6 0 4.033010 -0.209900 -0.863079 28 6 0 6.325904 -0.140947 0.723246 29 6 0 5.239883 0.175432 -1.424857 30 6 0 6.396325 0.212371 -0.632984 31 6 0 7.644067 0.608589 -1.204819 32 1 0 -1.527245 -2.012061 1.021198 33 1 0 -0.379680 1.026511 1.181819 34 1 0 -1.858862 0.401628 1.947326 35 1 0 -0.152156 -2.101191 -1.710361 36 1 0 -1.796920 -2.678411 -1.369961 37 1 0 -0.404163 -3.480219 -0.623008 38 1 0 -1.071865 1.244824 -1.315728 39 1 0 -2.815575 0.094659 -2.522320 40 1 0 -5.989144 -1.481699 0.935509 41 1 0 -5.210969 -0.287004 -3.121825 42 1 0 -3.534960 2.283564 2.314764 43 1 0 3.087243 -1.361447 3.197305 44 1 0 -2.679211 4.528684 -1.090762 45 1 0 5.081693 -0.795793 2.323084 46 1 0 3.134166 -0.240016 -1.468320 47 1 0 7.219927 -0.113520 1.336928 48 1 0 5.293118 0.448590 -2.473422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436846 0.000000 3 F 8.752978 4.678900 0.000000 4 O 4.611314 4.273463 6.297539 0.000000 5 N 5.076315 3.633795 6.201309 2.932851 0.000000 6 N 2.562360 5.336557 8.722051 3.130547 4.811431 7 N 5.931108 4.755613 6.548633 2.772547 1.351436 8 N 7.156893 5.001773 6.401173 4.786119 2.189809 9 N 9.352730 12.862120 15.805064 9.564137 11.109689 10 C 3.861738 2.898574 5.674036 1.405952 2.478948 11 C 2.833224 3.090358 6.369596 2.392941 3.841108 12 C 3.672965 2.969876 6.386139 2.407761 1.449826 13 C 5.017736 2.372201 4.139037 2.420101 2.919232 14 C 3.916032 4.082253 6.380919 2.822568 5.029198 15 C 1.749974 4.146089 7.839913 3.023838 4.306889 16 C 5.229523 1.352136 3.591926 3.738413 3.484636 17 C 6.259464 3.616222 3.612953 2.746953 3.660105 18 C 2.538015 6.260285 9.979987 4.401000 5.659774 19 C 6.536647 2.333969 2.345274 4.868676 4.524178 20 C 7.405262 4.111178 2.355560 4.136293 4.661314 21 C 5.959664 3.843440 6.110976 4.205478 1.342037 22 C 1.712012 6.008827 10.154196 5.140702 5.872967 23 C 7.497746 3.590300 1.341031 4.994386 5.001231 24 C 3.979155 7.641250 11.141067 5.200816 6.618290 25 C 7.073240 5.395745 6.623966 4.017294 2.090244 26 C 4.702504 8.717245 12.437772 6.551690 7.704232 27 C 4.977126 8.086869 11.095153 4.947690 6.751885 28 C 6.077595 9.996604 13.545155 7.479637 8.732966 29 C 6.294649 9.449976 12.317829 6.116677 7.901918 30 C 6.767109 10.331469 13.496061 7.297097 8.826184 31 C 8.191692 11.722928 14.757040 8.523688 10.066281 32 H 2.767191 2.330723 6.076314 3.305023 4.107749 33 H 3.271539 3.895850 7.443263 2.596875 2.072908 34 H 3.416550 2.313806 6.347285 3.356036 2.059651 35 H 4.384788 4.944508 6.934648 2.537646 5.198428 36 H 4.784297 3.889200 5.444196 3.110253 5.176053 37 H 3.821152 4.586123 7.065072 3.851674 5.940613 38 H 5.208555 4.606881 6.390356 0.977352 2.436918 39 H 6.469776 4.494314 4.497759 2.325109 3.851602 40 H 6.938152 2.570367 2.609880 5.841435 5.228935 41 H 8.360950 5.195106 2.599123 4.755731 5.454050 42 H 5.867155 3.474774 6.139181 4.881629 2.131632 43 H 2.446142 6.819229 11.113438 6.186281 6.699524 44 H 8.006420 6.396643 7.120233 4.610803 3.131536 45 H 4.433273 8.677889 12.667411 7.033634 7.911669 46 H 4.909589 7.482769 10.182093 4.047897 6.143911 47 H 6.775667 10.845180 14.532700 8.509028 9.614216 48 H 7.118504 9.937684 12.445350 6.287084 8.240263 6 7 8 9 10 6 N 0.000000 7 N 5.088802 0.000000 8 N 6.961215 2.254297 0.000000 9 N 7.613481 10.715969 12.702493 0.000000 10 C 3.235602 2.974555 4.501468 10.398341 0.000000 11 C 2.497197 4.452131 5.944541 10.053742 1.562114 12 C 3.587502 2.428937 3.609079 10.452360 1.547258 13 C 4.676022 3.424879 4.416612 11.840954 1.535096 14 C 3.026144 5.383523 7.029942 10.099639 2.553896 15 C 1.299012 4.887158 6.495312 8.873471 2.558826 16 C 5.525085 4.317709 4.702752 12.939244 2.577695 17 C 5.504634 3.703808 4.731894 12.236479 2.548745 18 C 1.377602 5.989162 7.753939 6.865816 4.444511 19 C 6.855585 5.240281 5.255445 14.236019 3.867907 20 C 6.839731 4.733351 5.278897 13.589651 3.844831 21 C 6.057659 2.198939 1.324455 12.294738 3.606646 22 C 2.315159 6.471178 7.940742 7.774676 4.816510 23 C 7.399731 5.388400 5.502330 14.508868 4.333005 24 C 2.454786 6.709712 8.604518 5.395753 5.557204 25 C 6.397743 1.323696 1.353540 11.750719 4.127450 26 C 3.746061 7.844702 9.621577 4.833155 6.830246 27 C 2.830683 6.575653 8.653451 4.833759 5.640873 28 C 4.880601 8.714408 10.557789 3.511179 7.934381 29 C 4.216332 7.586693 9.679807 3.511461 6.932301 30 C 5.073881 8.603438 10.589264 2.591980 7.984021 31 C 6.468446 9.739156 11.730247 1.163398 9.302854 32 H 3.329306 4.966740 6.102418 10.940414 2.143396 33 H 2.968093 2.734437 4.159938 9.479674 2.160925 34 H 4.072475 3.303534 3.919849 11.136419 2.194391 35 H 2.799432 5.293152 7.178369 9.319634 2.833892 36 H 4.064516 5.510428 6.986869 11.066710 2.768307 37 H 3.257300 6.387227 7.988552 10.135166 3.502384 38 H 3.792710 1.917765 4.052258 9.743597 1.934183 39 H 5.279519 3.546139 4.960093 11.537749 2.710504 40 H 7.586385 6.078180 5.814093 15.073731 4.730559 41 H 7.581718 5.306685 5.862230 14.000029 4.714273 42 H 6.411209 3.228129 2.153158 12.900886 4.016819 43 H 3.359273 7.332966 8.684369 7.746581 5.836445 44 H 7.099088 2.103221 2.150437 11.910501 4.961049 45 H 4.111162 8.216852 9.829429 5.633541 7.108622 46 H 2.449312 5.886121 8.045859 5.652444 4.880009 47 H 5.847181 9.637810 11.399003 3.494314 8.904805 48 H 4.844581 7.763310 9.919987 3.495027 7.270845 11 12 13 14 15 11 C 0.000000 12 C 2.546359 0.000000 13 C 2.526964 2.530104 0.000000 14 C 1.531159 3.906142 3.070786 0.000000 15 C 1.505901 2.910652 3.876274 2.488098 0.000000 16 C 3.157800 3.105440 1.395970 3.815508 4.490970 17 C 3.574600 3.638408 1.397082 3.634814 4.922747 18 C 3.676212 4.456657 5.914869 4.280830 2.221017 19 C 4.438924 4.407585 2.451916 4.835182 5.829490 20 C 4.749002 4.804778 2.442769 4.687729 6.175761 21 C 4.909943 2.534026 3.634219 6.128986 5.439053 22 C 3.914240 4.586007 6.197328 4.757752 2.438790 23 C 5.074065 5.089200 2.798017 5.178843 6.532323 24 C 4.942787 5.582755 7.054374 5.333772 3.585118 25 C 5.644430 3.478952 4.239368 6.575036 6.147305 26 C 6.174295 6.689309 8.338098 6.625595 4.732210 27 C 5.223745 5.875180 7.086097 5.359678 4.123699 28 C 7.366291 7.826474 9.445891 7.697770 5.979905 29 C 6.586618 7.140403 8.356265 6.634342 5.509397 30 C 7.548870 8.029272 9.459567 7.706734 6.310196 31 C 8.923277 9.353570 10.760032 9.011965 7.720579 32 H 1.094152 2.815112 2.634551 2.149639 2.107383 33 H 2.795877 1.092974 3.466915 4.149895 2.577702 34 H 2.768077 1.089821 2.828882 4.236820 3.133358 35 H 2.167457 4.190729 3.543056 1.090968 2.748133 36 H 2.172180 4.239851 2.696466 1.092976 3.443038 37 H 2.164179 4.703080 4.011843 1.093115 2.718961 38 H 3.222908 2.410417 2.733131 3.787110 3.751511 39 H 3.766644 3.870782 2.131076 3.653696 4.951644 40 H 5.147965 5.092831 3.427755 5.608571 6.468560 41 H 5.633609 5.711393 3.427791 5.397045 7.033972 42 H 5.103170 2.873593 3.943456 6.408194 5.626055 43 H 4.947997 5.465570 7.199424 5.796722 3.498568 44 H 6.490816 4.461997 5.036975 7.289448 6.982579 45 H 6.362571 6.836611 8.595478 6.947022 4.864009 46 H 4.570770 5.310820 6.255362 4.579405 3.716535 47 H 8.305816 8.711475 10.422783 8.680754 6.876344 48 H 7.048974 7.594024 8.615157 6.951294 6.139566 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647825 6.826177 0.000000 19 C 1.385338 2.783675 8.006947 0.000000 20 C 2.759370 1.391796 8.160892 2.425636 0.000000 21 C 3.781769 4.309118 6.827445 4.543668 4.997740 22 C 6.662613 7.301206 1.373788 8.015463 8.567297 23 C 2.368743 2.386275 8.655372 1.387127 1.386287 24 C 7.925046 7.809667 1.470285 9.275876 9.177868 25 C 4.912170 4.342338 7.250498 5.585156 5.076785 26 C 9.127203 9.158432 2.511254 10.494136 10.525082 27 C 8.140885 7.606711 2.482739 9.439717 8.975024 28 C 10.326641 10.156590 3.780624 11.685512 11.535639 29 C 9.462328 8.776030 3.762771 10.744354 10.134164 30 C 10.482931 9.991059 4.273865 11.805215 11.364130 31 C 11.829568 11.210129 5.702427 13.137331 12.573360 32 H 2.737796 3.858623 4.307650 3.969668 4.826103 33 H 4.140003 4.492568 3.631638 5.471888 5.749164 34 H 2.893254 4.122133 4.798109 4.169418 5.116660 35 H 4.551251 3.846317 4.098241 5.569473 4.994501 36 H 3.348456 3.009595 5.347764 4.130454 3.848968 37 H 4.528415 4.636722 4.297047 5.490401 5.579893 38 H 4.023033 2.900098 4.938676 5.077834 4.220807 39 H 3.352756 1.084097 6.620164 3.867713 2.148223 40 H 2.152987 3.867059 8.657218 1.083440 3.411871 41 H 3.843447 2.165802 8.929823 3.401640 1.084155 42 H 3.714917 4.803139 7.102325 4.405332 5.371423 43 H 7.581393 8.341029 2.220567 8.923286 9.593644 44 H 5.798492 4.892564 7.953088 6.368146 5.533627 45 H 9.240663 9.541359 2.745902 10.611880 10.883777 46 H 7.390959 6.660366 2.670815 8.642589 8.014177 47 H 11.251059 11.180455 4.655795 12.619627 12.559120 48 H 9.810290 8.867520 4.630082 11.036464 10.190888 21 22 23 24 25 21 C 0.000000 22 C 6.876750 0.000000 23 C 5.077956 8.854756 0.000000 24 C 7.822896 2.538640 9.811930 0.000000 25 C 2.090977 7.663050 5.632906 7.946327 0.000000 26 C 8.830662 3.025704 11.106260 1.403773 9.025304 27 C 8.031021 3.778098 9.783525 1.403212 7.805773 28 C 9.876378 4.409681 12.213745 2.425948 9.857860 29 C 9.165492 4.960027 11.018923 2.426825 8.749754 30 C 10.033461 5.219239 12.179907 2.803774 9.736744 31 C 11.262158 6.624176 13.451610 4.232355 10.816347 32 H 4.950277 4.211313 4.844221 5.688429 6.038187 33 H 3.198282 3.824965 6.132056 4.663219 3.871271 34 H 2.646830 4.614802 5.108140 6.064795 4.137726 35 H 6.410500 4.871157 5.727893 4.901406 6.527614 36 H 6.153629 5.781467 4.316407 6.398550 6.582248 37 H 7.009701 4.633983 5.933047 5.355809 7.593166 38 H 3.677171 5.671242 5.124640 5.634714 3.139005 39 H 4.687875 7.285998 3.372942 7.434717 4.277025 40 H 5.057940 8.515102 2.162728 9.989806 6.336211 41 H 5.779431 9.439993 2.145514 9.850577 5.539741 42 H 1.081145 6.945176 5.175638 8.212544 3.150593 43 H 7.615055 1.080595 9.826143 2.948870 8.471607 44 H 3.136721 8.480737 6.223411 8.507903 1.081489 45 H 8.950241 2.727996 11.343166 2.165823 9.370984 46 H 7.463932 4.044411 8.887636 2.147325 7.138055 47 H 10.707037 5.068365 13.198937 3.408810 10.747362 48 H 9.519347 5.902179 11.178813 3.409979 8.883591 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789003 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452783 1.428581 32 H 6.810521 6.141231 8.078477 7.520793 8.394485 33 H 5.709282 5.018183 6.821884 6.252886 7.061911 34 H 7.066437 6.556410 8.293561 7.862250 8.651123 35 H 6.254609 4.670170 7.192375 5.859916 7.028223 36 H 7.706280 6.351265 8.763590 7.593684 8.719462 37 H 6.540789 5.517348 7.632623 6.772149 7.738343 38 H 6.935364 5.327370 7.797741 6.402630 7.570070 39 H 8.812980 7.053294 9.703393 8.130274 9.404390 40 H 11.149516 10.261382 12.389636 11.593466 12.598805 41 H 11.224037 9.516251 12.161634 10.597823 11.881624 42 H 9.152978 8.578475 10.278513 9.768667 10.564539 43 H 2.917318 4.325188 4.254353 5.325433 5.300759 44 H 9.584344 8.219485 10.304764 9.042924 10.060093 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397665 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794689 0.000000 33 H 8.381600 3.252019 0.000000 34 H 10.014216 2.606449 1.778893 0.000000 35 H 8.269195 3.059450 4.266028 4.749276 0.000000 36 H 9.998194 2.496876 4.716630 4.527126 1.776036 37 H 9.046041 2.473907 4.854752 4.877653 1.774137 38 H 8.739827 4.034339 2.600869 3.460905 3.492480 39 H 10.554811 4.319095 4.530185 4.581186 3.546101 40 H 13.957605 4.494126 6.149624 4.650798 6.438542 41 H 13.028007 5.806056 6.602123 6.116136 5.556536 42 H 11.839073 4.914939 3.580438 2.546762 6.846245 43 H 6.635088 5.143173 4.667342 5.397669 5.926729 44 H 11.043107 6.969128 4.766307 5.189946 7.122159 45 H 4.580847 6.844872 5.869401 7.053107 6.735423 46 H 4.596605 5.573741 4.579786 6.083475 3.784503 47 H 2.676157 8.956404 7.686206 9.113857 8.220975 48 H 2.676175 8.048883 6.773139 8.408094 6.060912 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990040 4.822003 0.000000 39 H 3.171042 4.711905 2.412316 0.000000 40 H 4.931739 6.133112 6.056536 4.951063 0.000000 41 H 4.521458 6.288568 4.768718 2.498597 4.300559 42 H 6.420217 7.187043 4.508469 5.357817 4.701338 43 H 6.815376 5.592307 6.667705 8.347311 9.354730 44 H 7.266265 8.338894 3.663046 4.661387 7.154449 45 H 8.031074 6.780871 7.434470 9.307936 11.178517 46 H 5.501913 4.871676 4.463040 6.051639 9.516036 47 H 9.757533 8.561704 8.811101 10.753997 13.285805 48 H 7.827158 7.163699 6.518225 8.116561 11.943042 41 42 43 44 45 41 H 0.000000 42 H 6.242862 0.000000 43 H 10.485521 7.610424 0.000000 44 H 5.807398 4.167790 9.291563 0.000000 45 H 11.655247 9.150367 2.249902 10.011794 0.000000 46 H 8.507500 8.072014 4.798735 7.528506 4.298429 47 H 13.207489 11.062087 4.700788 11.199852 2.451540 48 H 10.549757 10.209251 6.348170 9.061840 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479009 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741156 0.0623075 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3368610243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3532 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 583. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3362 1637. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 2 cycles NFock= 2 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000333 -0.000003179 -0.000002069 2 9 0.000000297 -0.000002325 -0.000000807 3 9 -0.000000192 0.000001399 -0.000000213 4 8 -0.000000210 0.000001496 0.000000621 5 7 0.000000043 -0.000001059 0.000002931 6 7 -0.000000017 -0.000000304 -0.000001192 7 7 -0.000000181 0.000000340 0.000003804 8 7 -0.000000061 -0.000001107 0.000005210 9 7 -0.000000276 0.000002451 -0.000000046 10 6 -0.000000024 0.000000067 0.000000079 11 6 0.000000156 -0.000000402 -0.000001593 12 6 0.000000123 -0.000001353 0.000001313 13 6 -0.000000089 0.000000411 0.000000006 14 6 -0.000000017 0.000001105 -0.000002857 15 6 0.000000353 -0.000000990 -0.000001827 16 6 0.000000171 -0.000000778 -0.000000385 17 6 -0.000000227 0.000001984 0.000000383 18 6 0.000000128 -0.000001150 -0.000001747 19 6 0.000000101 -0.000000500 -0.000000453 20 6 -0.000000282 0.000002354 0.000000254 21 6 0.000000082 -0.000001873 0.000003841 22 6 0.000000493 -0.000002802 -0.000001818 23 6 -0.000000136 0.000001090 -0.000000143 24 6 0.000000089 -0.000000439 -0.000001171 25 6 -0.000000284 0.000000283 0.000005195 26 6 0.000000221 -0.000001340 -0.000001296 27 6 -0.000000122 0.000001226 -0.000000723 28 6 0.000000135 -0.000000596 -0.000001043 29 6 -0.000000206 0.000001976 -0.000000422 30 6 -0.000000084 0.000001069 -0.000000607 31 6 -0.000000294 0.000001804 -0.000000240 32 1 0.000000246 -0.000001350 -0.000002148 33 1 0.000000113 -0.000001496 0.000001437 34 1 0.000000271 -0.000002504 0.000000883 35 1 -0.000000164 0.000002066 -0.000002443 36 1 -0.000000074 0.000001572 -0.000002916 37 1 0.000000069 0.000000726 -0.000004115 38 1 -0.000000255 0.000001531 0.000001800 39 1 -0.000000388 0.000002949 0.000000656 40 1 0.000000201 -0.000001471 -0.000000812 41 1 -0.000000462 0.000003567 0.000000541 42 1 0.000000227 -0.000003053 0.000003464 43 1 0.000000591 -0.000003814 -0.000001962 44 1 -0.000000378 0.000001179 0.000006100 45 1 0.000000373 -0.000002643 -0.000001614 46 1 -0.000000197 0.000001934 -0.000000642 47 1 0.000000201 -0.000001323 -0.000001104 48 1 -0.000000395 0.000003268 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006100 RMS 0.000001649 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 0.000000025 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 Trust test= 0.00D+00 RLast= 1.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.89684613D-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= 5.36437089D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 0.00000 0.00000 0.00000 0.00000 3.30697 R2 3.23523 0.00000 0.00000 0.00000 0.00000 3.23523 R3 2.55517 -0.00000 0.00000 -0.00000 -0.00000 2.55517 R4 2.53418 0.00000 0.00000 -0.00000 -0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 -0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 -0.00000 1.84693 R7 2.55384 -0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 -0.00000 0.00000 -0.00000 -0.00000 2.73977 R9 2.53608 0.00000 0.00000 0.00000 0.00000 2.53608 R10 2.45478 -0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 -0.00000 0.00000 -0.00000 -0.00000 2.60329 R12 2.50142 0.00000 0.00000 0.00000 0.00000 2.50142 R13 2.50286 0.00000 0.00000 -0.00000 -0.00000 2.50286 R14 2.55782 -0.00000 0.00000 -0.00000 -0.00000 2.55782 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.95197 0.00000 0.00000 0.00000 0.00000 2.95197 R17 2.92389 0.00000 0.00000 0.00000 0.00000 2.92389 R18 2.90091 -0.00000 0.00000 0.00000 0.00000 2.90091 R19 2.89347 0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 -0.00000 0.00000 -0.00000 -0.00000 2.84574 R21 2.06765 -0.00000 0.00000 -0.00000 -0.00000 2.06765 R22 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R23 2.05946 -0.00000 0.00000 -0.00000 -0.00000 2.05946 R24 2.63800 -0.00000 0.00000 -0.00000 -0.00000 2.63800 R25 2.64010 -0.00000 0.00000 -0.00000 -0.00000 2.64010 R26 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 R27 2.06542 -0.00000 0.00000 -0.00000 -0.00000 2.06542 R28 2.06569 -0.00000 0.00000 -0.00000 -0.00000 2.06569 R29 2.61791 0.00000 0.00000 -0.00000 -0.00000 2.61791 R30 2.63011 0.00000 0.00000 0.00000 0.00000 2.63011 R31 2.04865 -0.00000 0.00000 -0.00000 -0.00000 2.04865 R32 2.59608 0.00000 0.00000 0.00000 0.00000 2.59608 R33 2.77844 -0.00000 0.00000 0.00000 0.00000 2.77844 R34 2.62129 0.00000 0.00000 0.00000 0.00000 2.62129 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61970 0.00000 0.00000 0.00000 0.00000 2.61970 R37 2.04876 0.00000 0.00000 0.00000 0.00000 2.04876 R38 2.04307 0.00000 0.00000 -0.00000 -0.00000 2.04307 R39 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R40 2.65275 0.00000 0.00000 0.00000 0.00000 2.65275 R41 2.65169 -0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 -0.00000 0.00000 -0.00000 -0.00000 2.04372 R43 2.61719 0.00000 0.00000 -0.00000 -0.00000 2.61719 R44 2.05011 0.00000 0.00000 -0.00000 -0.00000 2.05011 R45 2.61890 -0.00000 0.00000 -0.00000 -0.00000 2.61890 R46 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R47 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 -0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 -0.00000 2.05010 R51 2.69963 -0.00000 0.00000 -0.00000 -0.00000 2.69963 A1 1.56317 -0.00000 0.00000 -0.00000 -0.00000 1.56317 A2 1.86965 0.00000 0.00000 0.00000 0.00000 1.86965 A3 2.09794 0.00000 0.00000 -0.00000 -0.00000 2.09794 A4 1.91027 -0.00000 0.00000 0.00000 0.00000 1.91027 A5 2.27460 0.00000 0.00000 0.00000 0.00000 2.27460 A6 1.95687 0.00000 0.00000 -0.00000 -0.00000 1.95687 A7 1.79360 0.00000 0.00000 -0.00000 -0.00000 1.79360 A8 1.79179 -0.00000 0.00000 -0.00000 -0.00000 1.79179 A9 1.87346 0.00000 0.00000 -0.00000 -0.00000 1.87346 A10 1.90488 0.00000 0.00000 0.00000 0.00000 1.90488 A11 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 0.00000 0.00000 0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 -0.00000 1.92573 A15 1.94256 0.00000 0.00000 -0.00000 -0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 -0.00000 1.97253 A17 1.85448 -0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 -0.00000 0.00000 -0.00000 -0.00000 1.92014 A19 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A20 1.87153 0.00000 0.00000 0.00000 0.00000 1.87153 A21 1.94721 0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 -0.00000 0.00000 -0.00000 -0.00000 1.89193 A23 1.87696 -0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A25 1.94528 -0.00000 0.00000 -0.00000 -0.00000 1.94528 A26 1.90532 0.00000 0.00000 -0.00000 -0.00000 1.90532 A27 2.14814 -0.00000 0.00000 -0.00000 -0.00000 2.14814 A28 2.10603 -0.00000 0.00000 0.00000 0.00000 2.10603 A29 2.02900 0.00000 0.00000 0.00000 0.00000 2.02900 A30 1.92642 0.00000 0.00000 0.00000 0.00000 1.92642 A31 1.93088 0.00000 0.00000 -0.00000 -0.00000 1.93088 A32 1.91968 0.00000 0.00000 -0.00000 -0.00000 1.91968 A33 1.89934 -0.00000 0.00000 0.00000 0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 0.00000 0.00000 0.00000 1.89056 A36 1.98166 0.00000 0.00000 0.00000 0.00000 1.98166 A37 2.10797 -0.00000 0.00000 0.00000 0.00000 2.10797 A38 2.19319 -0.00000 0.00000 -0.00000 -0.00000 2.19319 A39 2.08305 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10534 A59 2.25472 0.00000 0.00000 0.00000 0.00000 2.25472 A60 2.06902 0.00000 0.00000 -0.00000 -0.00000 2.06902 A61 2.08493 0.00000 0.00000 0.00000 0.00000 2.08493 A62 2.12923 -0.00000 0.00000 -0.00000 -0.00000 2.12923 A63 2.12549 -0.00000 0.00000 -0.00000 -0.00000 2.12549 A64 2.08606 0.00000 0.00000 0.00000 0.00000 2.08606 A65 2.07164 0.00000 0.00000 -0.00000 -0.00000 2.07164 A66 2.00197 0.00000 0.00000 0.00000 0.00000 2.00197 A67 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A68 2.15827 0.00000 0.00000 0.00000 0.00000 2.15827 A69 2.11002 -0.00000 0.00000 0.00000 0.00000 2.11002 A70 2.10213 -0.00000 0.00000 -0.00000 -0.00000 2.10213 A71 2.07104 0.00000 0.00000 0.00000 0.00000 2.07104 A72 2.11086 -0.00000 0.00000 -0.00000 -0.00000 2.11086 A73 2.07391 0.00000 0.00000 0.00000 0.00000 2.07391 A74 2.09841 0.00000 0.00000 -0.00000 -0.00000 2.09841 A75 2.09140 -0.00000 0.00000 -0.00000 -0.00000 2.09140 A76 2.09847 0.00000 0.00000 0.00000 0.00000 2.09847 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09055 0.00000 0.00000 0.00000 0.00000 2.09055 A79 2.09965 -0.00000 0.00000 -0.00000 -0.00000 2.09965 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A82 2.09501 -0.00000 0.00000 -0.00000 -0.00000 2.09501 A83 2.09628 -0.00000 0.00000 -0.00000 -0.00000 2.09628 A84 3.14152 0.00000 0.00000 0.00000 0.00000 3.14152 A85 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D1 0.00707 0.00000 0.00000 0.00000 0.00000 0.00707 D2 3.12089 -0.00000 0.00000 0.00000 0.00000 3.12089 D3 -0.00374 -0.00000 0.00000 -0.00000 -0.00000 -0.00374 D4 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D5 -2.80442 -0.00000 0.00000 0.00000 0.00000 -2.80441 D6 -0.72515 -0.00000 0.00000 0.00000 0.00000 -0.72515 D7 1.39733 -0.00000 0.00000 0.00000 0.00000 1.39733 D8 3.11386 -0.00000 0.00000 0.00000 0.00000 3.11386 D9 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D10 -0.98144 -0.00000 0.00000 -0.00000 -0.00000 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-0.00811 D29 3.13823 0.00000 0.00000 0.00000 0.00000 3.13823 D30 -0.92395 -0.00000 0.00000 -0.00001 -0.00001 -0.92395 D31 1.24704 -0.00000 0.00000 -0.00001 -0.00001 1.24704 D32 -2.98836 -0.00000 0.00000 -0.00001 -0.00001 -2.98837 D33 -2.99407 -0.00000 0.00000 -0.00001 -0.00001 -2.99407 D34 -0.82308 -0.00000 0.00000 -0.00001 -0.00001 -0.82308 D35 1.22471 -0.00000 0.00000 -0.00001 -0.00001 1.22470 D36 1.17225 -0.00000 0.00000 -0.00001 -0.00001 1.17225 D37 -2.93994 -0.00000 0.00000 -0.00001 -0.00001 -2.93995 D38 -0.89216 -0.00000 0.00000 -0.00001 -0.00001 -0.89217 D39 1.15759 0.00000 0.00000 -0.00000 -0.00000 1.15759 D40 -0.92704 -0.00000 0.00000 -0.00000 -0.00000 -0.92704 D41 -3.02707 -0.00000 0.00000 -0.00000 -0.00000 -3.02707 D42 -3.07491 0.00000 0.00000 -0.00000 -0.00000 -3.07491 D43 1.12365 0.00000 0.00000 -0.00000 -0.00000 1.12365 D44 -0.97638 0.00000 0.00000 -0.00000 -0.00000 -0.97638 D45 -0.96842 0.00000 0.00000 -0.00000 -0.00000 -0.96842 D46 -3.05305 -0.00000 0.00000 -0.00000 -0.00000 -3.05305 D47 1.13011 -0.00000 0.00000 -0.00000 -0.00000 1.13011 D48 -3.09917 -0.00000 0.00000 -0.00000 -0.00000 -3.09917 D49 0.04744 -0.00000 0.00000 -0.00000 -0.00000 0.04744 D50 1.12381 -0.00000 0.00000 -0.00000 -0.00000 1.12381 D51 -2.01276 -0.00000 0.00000 -0.00000 -0.00000 -2.01276 D52 -0.98902 -0.00000 0.00000 -0.00000 -0.00000 -0.98902 D53 2.15760 -0.00000 0.00000 -0.00000 -0.00000 2.15759 D54 1.12783 0.00000 0.00000 0.00000 0.00000 1.12783 D55 -0.97540 0.00000 0.00000 0.00000 0.00000 -0.97539 D56 -3.06330 0.00000 0.00000 0.00000 0.00000 -3.06330 D57 -1.07242 0.00000 0.00000 0.00000 0.00000 -1.07242 D58 3.10754 0.00000 0.00000 0.00000 0.00000 3.10754 D59 1.01964 0.00000 0.00000 0.00000 0.00000 1.01964 D60 -3.11780 -0.00000 0.00000 0.00000 0.00000 -3.11780 D61 1.06216 -0.00000 0.00000 0.00000 0.00000 1.06216 D62 -1.02574 -0.00000 0.00000 0.00000 0.00000 -1.02574 D63 1.92810 -0.00000 0.00000 -0.00002 -0.00002 1.92808 D64 -1.24483 -0.00000 0.00000 -0.00002 -0.00002 -1.24484 D65 -2.17190 -0.00000 0.00000 -0.00002 -0.00002 -2.17192 D66 0.93836 -0.00000 0.00000 -0.00002 -0.00002 0.93834 D67 -0.10963 -0.00000 0.00000 -0.00002 -0.00002 -0.10965 D68 3.00063 -0.00000 0.00000 -0.00002 -0.00002 3.00061 D69 -0.00117 0.00000 0.00000 0.00000 0.00000 -0.00117 D70 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D71 3.13561 -0.00000 0.00000 0.00000 0.00000 3.13561 D72 -0.00495 0.00000 0.00000 0.00000 0.00000 -0.00495 D73 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D74 0.00787 -0.00000 0.00000 0.00000 0.00000 0.00787 D75 0.00425 -0.00000 0.00000 -0.00000 -0.00000 0.00425 D76 -3.12902 -0.00000 0.00000 -0.00000 -0.00000 -3.12902 D77 -3.13847 0.00000 0.00000 -0.00000 -0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 -0.00000 0.00313 D79 0.00211 -0.00000 0.00000 -0.00000 -0.00000 0.00211 D80 -3.13947 -0.00000 0.00000 -0.00000 -0.00000 -3.13947 D81 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D82 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 -0.00000 3.13227 D84 -0.00789 0.00000 0.00000 -0.00000 -0.00000 -0.00789 D85 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D86 3.13916 -0.00000 0.00000 -0.00000 -0.00000 3.13916 D87 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14083 D88 -0.00171 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D89 -3.11635 0.00000 0.00000 -0.00003 -0.00003 -3.11638 D90 0.02561 -0.00000 0.00000 -0.00004 -0.00004 0.02558 D91 0.02449 -0.00000 0.00000 -0.00004 -0.00004 0.02445 D92 -3.11673 -0.00000 0.00000 -0.00004 -0.00004 -3.11677 D93 -3.14144 -0.00000 0.00000 -0.00000 -0.00000 -3.14144 D94 0.00167 0.00000 0.00000 -0.00000 -0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D98 -0.00228 0.00000 0.00000 0.00000 0.00000 -0.00228 D99 -0.00214 0.00000 0.00000 0.00000 0.00000 -0.00214 D100 3.13791 0.00000 0.00000 0.00000 0.00000 3.13791 D101 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D102 0.00258 -0.00000 0.00000 -0.00001 -0.00001 0.00258 D103 0.00048 -0.00000 0.00000 -0.00000 -0.00000 0.00048 D104 -3.13937 0.00000 0.00000 -0.00000 -0.00000 -3.13938 D105 3.14101 0.00000 0.00000 0.00000 0.00000 3.14102 D106 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D107 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D108 -3.14076 -0.00000 0.00000 0.00000 0.00000 -3.14076 D109 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 D110 -3.14116 0.00000 0.00000 -0.00000 -0.00000 -3.14116 D111 3.13947 -0.00000 0.00000 0.00000 0.00000 3.13947 D112 -0.00127 -0.00000 0.00000 0.00000 0.00000 -0.00127 D113 -0.00010 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D114 -3.14128 -0.00000 0.00000 -0.00000 -0.00000 -3.14128 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00076 0.00000 0.00000 -0.00000 -0.00000 -0.00076 D117 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D118 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D119 3.14083 -0.00000 0.00000 0.00000 0.00000 3.14083 D120 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 -0.00000 0.00017 D122 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D123 3.14135 0.00000 0.00000 -0.00000 -0.00000 3.14135 D124 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.642160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715026 2.562910 2 9 0 -3.569149 -1.141901 1.732310 3 9 0 -7.010463 -1.112036 -1.437639 4 8 0 -0.873475 0.289536 -1.258813 5 7 0 -2.130169 2.040755 0.730048 6 7 0 1.550133 -1.017925 0.230148 7 7 0 -1.822773 2.742870 -0.383021 8 7 0 -3.484079 3.761740 0.750037 9 7 0 8.660244 0.931228 -1.670440 10 6 0 -1.561192 -0.210091 -0.138939 11 6 0 -0.886809 -1.562549 0.256367 12 6 0 -1.437750 0.801626 1.025191 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805405 -2.514189 -0.940379 15 6 0 0.478308 -1.383650 0.866439 16 6 0 -3.968969 -0.907083 0.462162 17 6 0 -3.519357 -0.243078 -1.770075 18 6 0 2.652042 -0.968849 1.055482 19 6 0 -5.304213 -1.134365 0.171250 20 6 0 -4.851048 -0.457117 -2.113414 21 6 0 -3.121554 2.659962 1.389443 22 6 0 2.404128 -1.316483 2.361231 23 6 0 -5.722499 -0.899734 -1.130328 24 6 0 3.948668 -0.565585 0.491675 25 6 0 -2.664999 3.762550 -0.327543 26 6 0 5.114084 -0.524593 1.273149 27 6 0 4.033030 -0.209958 -0.863100 28 6 0 6.325904 -0.140914 0.723248 29 6 0 5.239906 0.175358 -1.424881 30 6 0 6.396338 0.212342 -0.632996 31 6 0 7.644084 0.608543 -1.204835 32 1 0 -1.527238 -2.012058 1.021195 33 1 0 -0.379698 1.026518 1.181844 34 1 0 -1.858880 0.401618 1.947337 35 1 0 -0.152150 -2.101165 -1.710366 36 1 0 -1.796911 -2.678395 -1.369969 37 1 0 -0.404150 -3.480200 -0.623021 38 1 0 -1.071868 1.244848 -1.315705 39 1 0 -2.815569 0.094688 -2.522314 40 1 0 -5.989143 -1.481731 0.935483 41 1 0 -5.210959 -0.286984 -3.121834 42 1 0 -3.534995 2.283538 2.314779 43 1 0 3.087244 -1.361412 3.197306 44 1 0 -2.679232 4.528698 -1.090717 45 1 0 5.081678 -0.795694 2.323103 46 1 0 3.134192 -0.240109 -1.468350 47 1 0 7.219920 -0.113451 1.336941 48 1 0 5.293151 0.448468 -2.473458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076296 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336564 8.722052 3.130549 4.811450 7 N 5.931085 4.755618 6.548638 2.772549 1.351436 8 N 7.156874 5.001778 6.401171 4.786118 2.189809 9 N 9.352730 12.862139 15.805069 9.564153 11.109744 10 C 3.861729 2.898574 5.674036 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672947 2.969878 6.386138 2.407762 1.449826 13 C 5.017733 2.372201 4.139037 2.420102 2.919232 14 C 3.916041 4.082245 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839914 3.023833 4.306890 16 C 5.229523 1.352136 3.591926 3.738413 3.484638 17 C 6.259461 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260293 9.979988 4.400996 5.659785 19 C 6.536649 2.333969 2.345274 4.868676 4.524179 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959647 3.843444 6.110972 4.205477 1.342037 22 C 1.712012 6.008832 10.154199 5.140691 5.872960 23 C 7.497748 3.590300 1.341031 4.994387 5.001230 24 C 3.979156 7.641262 11.141069 5.200818 6.618314 25 C 7.073219 5.395750 6.623969 4.017294 2.090244 26 C 4.702503 8.717250 12.437770 6.551680 7.704231 27 C 4.977127 8.086890 11.095160 4.947714 6.751951 28 C 6.077594 9.996612 13.545154 7.479634 8.732978 29 C 6.294650 9.449999 12.317836 6.116702 7.901989 30 C 6.767109 10.331485 13.496064 7.297109 8.826229 31 C 8.191692 11.722946 14.757044 8.523702 10.066331 32 H 2.767193 2.330721 6.076319 3.305023 4.107747 33 H 3.271515 3.895851 7.443262 2.596876 2.072908 34 H 3.416538 2.313808 6.347284 3.356037 2.059651 35 H 4.384794 4.944501 6.934639 2.537649 5.198430 36 H 4.784304 3.889187 5.444188 3.110257 5.176051 37 H 3.821168 4.586114 7.065067 3.851676 5.940613 38 H 5.208536 4.606883 6.390358 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851598 40 H 6.938156 2.570367 2.609880 5.841436 5.228937 41 H 8.360950 5.195107 2.599123 4.755732 5.454047 42 H 5.867142 3.474776 6.139172 4.881628 2.131632 43 H 2.446143 6.819235 11.113441 6.186269 6.699514 44 H 8.006397 6.396649 7.120238 4.610803 3.131536 45 H 4.433271 8.677886 12.667404 7.033612 7.911637 46 H 4.909591 7.482796 10.182104 4.047942 6.144005 47 H 6.775666 10.845185 14.532696 8.509018 9.614213 48 H 7.118505 9.937712 12.445361 6.287122 8.240359 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613482 10.716022 12.702563 0.000000 10 C 3.235609 2.974556 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587521 2.428937 3.609079 10.452402 1.547258 13 C 4.676026 3.424882 4.416611 11.840968 1.535097 14 C 3.026136 5.383526 7.029942 10.099624 2.553896 15 C 1.299012 4.887156 6.495314 8.873471 2.558825 16 C 5.525089 4.317714 4.702754 12.939259 2.577695 17 C 5.504635 3.703810 4.731889 12.236486 2.548745 18 C 1.377602 5.989167 7.753951 6.865816 4.444513 19 C 6.855588 5.240286 5.255447 14.236030 3.867907 20 C 6.839731 4.733354 5.278893 13.589656 3.844831 21 C 6.057679 2.198939 1.324455 12.294802 3.606644 22 C 2.315159 6.471164 7.940736 7.774674 4.816505 23 C 7.399733 5.388404 5.502329 14.508875 4.333005 24 C 2.454786 6.709731 8.604546 5.395752 5.557212 25 C 6.397758 1.323696 1.353540 11.750783 4.127450 26 C 3.746061 7.844692 9.621575 4.833155 6.830243 27 C 2.830684 6.575720 8.653527 4.833758 5.640898 28 C 4.880602 8.714412 10.557803 3.511179 7.934383 29 C 4.216333 7.586766 9.679893 3.511460 6.932327 30 C 5.073882 8.603479 10.589318 2.591979 7.984036 31 C 6.468447 9.739205 11.730311 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968117 2.734435 4.159938 9.479723 2.160925 34 H 4.072495 3.303534 3.919849 11.136461 2.194391 35 H 2.799423 5.293156 7.178369 9.319619 2.833892 36 H 4.064510 5.510431 6.986866 11.066696 2.768306 37 H 3.257288 6.387229 7.988551 10.135139 3.502384 38 H 3.792715 1.917767 4.052258 9.743624 1.934183 39 H 5.279519 3.546137 4.960086 11.537755 2.710504 40 H 7.586389 6.078186 5.814096 15.073743 4.730559 41 H 7.581716 5.306687 5.862223 14.000031 4.714273 42 H 6.411231 3.228129 2.153158 12.900953 4.016816 43 H 3.359274 7.332948 8.684359 7.746579 5.836439 44 H 7.099101 2.103221 2.150437 11.910566 4.961050 45 H 4.111163 8.216811 9.829392 5.633541 7.108608 46 H 2.449313 5.886222 8.045965 5.652444 4.880049 47 H 5.847182 9.637797 11.398998 3.494314 8.904802 48 H 4.844582 7.763413 9.920104 3.495027 7.270881 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815501 4.490973 17 C 3.574602 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456669 5.914871 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835174 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439057 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074066 5.089200 2.798017 5.178838 6.532325 24 C 4.942787 5.582777 7.054380 5.333765 3.585118 25 C 5.644430 3.478952 4.239369 6.575037 6.147305 26 C 6.174295 6.689311 8.338096 6.625598 4.732210 27 C 5.223746 5.875234 7.086115 5.359655 4.123700 28 C 7.366292 7.826486 9.445893 7.697769 5.979906 29 C 6.586619 7.140459 8.356284 6.634319 5.509398 30 C 7.548870 8.029308 9.459578 7.706721 6.310196 31 C 8.923278 9.353609 10.760044 9.011950 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133364 35 H 2.167458 4.190732 3.543052 1.090968 2.748133 36 H 2.172180 4.239850 2.696462 1.092975 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787113 3.751506 39 H 3.766646 3.870780 2.131076 3.653699 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468563 41 H 5.633612 5.711391 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943451 6.408190 5.626061 43 H 4.947997 5.465563 7.199422 5.796727 3.498568 44 H 6.490817 4.461996 5.036978 7.289450 6.982577 45 H 6.362571 6.836589 8.595467 6.947034 4.864008 46 H 4.570772 5.310896 6.255390 4.579369 3.716537 47 H 8.305816 8.711476 10.422780 8.680758 6.876344 48 H 7.048975 7.594096 8.615183 6.951263 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826176 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425637 0.000000 21 C 3.781769 4.309112 6.827460 4.543667 4.997734 22 C 6.662616 7.301203 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809668 1.470285 9.275882 9.177868 25 C 4.912174 4.342337 7.250505 5.585161 5.076784 26 C 9.127205 9.158426 2.511254 10.494137 10.525076 27 C 8.140902 7.606723 2.482740 9.439730 8.975033 28 C 10.326645 10.156587 3.780624 11.685515 11.535636 29 C 9.462346 8.776043 3.762771 10.744368 10.134173 30 C 10.482943 9.991064 4.273865 11.805225 11.364133 31 C 11.829582 11.210136 5.702427 13.137341 12.573364 32 H 2.737798 3.858628 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631653 5.471888 5.749163 34 H 2.893254 4.122131 4.798125 4.169418 5.116658 35 H 4.551244 3.846314 4.098237 5.569464 4.994495 36 H 3.348445 3.009596 5.347760 4.130442 3.848966 37 H 4.528409 4.636723 4.297042 5.490394 5.579893 38 H 4.023035 2.900099 4.938672 5.077837 4.220809 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714914 4.803131 7.102344 4.405327 5.371413 43 H 7.581396 8.341026 2.220567 8.923290 9.593642 44 H 5.798497 4.892564 7.953092 6.368152 5.533629 45 H 9.240656 9.541346 2.745902 10.611875 10.883767 46 H 7.390984 6.660387 2.670816 8.642608 8.014192 47 H 11.251059 11.180448 4.655795 12.619628 12.559113 48 H 9.810314 8.867541 4.630082 11.036483 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077952 8.854758 0.000000 24 C 7.822926 2.538639 9.811932 0.000000 25 C 2.090977 7.663037 5.632908 7.946349 0.000000 26 C 8.830665 3.025702 11.106258 1.403773 9.025295 27 C 8.031093 3.778098 9.783534 1.403212 7.805846 28 C 9.876395 4.409679 12.213745 2.425948 9.857867 29 C 9.165571 4.960027 11.018934 2.426825 8.749836 30 C 10.033513 5.219238 12.179912 2.803774 9.736792 31 C 11.262218 6.624174 13.451616 4.232354 10.816404 32 H 4.950275 4.211314 4.844226 5.688429 6.038186 33 H 3.198283 3.824956 6.132056 4.663247 3.871270 34 H 2.646830 4.614804 5.108139 6.064820 4.137726 35 H 6.410500 4.871159 5.727885 4.901398 6.527616 36 H 6.153624 5.781470 4.316399 6.398544 6.582249 37 H 7.009699 4.633990 5.933043 5.355797 7.593167 38 H 3.677171 5.671228 5.124642 5.634720 3.139006 39 H 4.687868 7.285991 3.372942 7.434716 4.277021 40 H 5.057941 8.515108 2.162728 9.989813 6.336217 41 H 5.779423 9.439991 2.145514 9.850575 5.539739 42 H 1.081145 6.945178 5.175630 8.212577 3.150593 43 H 7.615049 1.080595 9.826145 2.948869 8.471590 44 H 3.136721 8.480721 6.223416 8.507922 1.081489 45 H 8.950212 2.727993 11.343159 2.165823 9.370941 46 H 7.464031 4.044412 8.887651 2.147325 7.138161 47 H 10.707038 5.068363 13.198934 3.408811 10.747350 48 H 9.519452 5.902180 11.178828 3.409979 8.883707 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709284 5.018250 6.821899 6.252954 7.061954 34 H 7.066444 6.556461 8.293577 7.862303 8.651160 35 H 6.254612 4.670145 7.192374 5.859891 7.028210 36 H 7.706283 6.351244 8.763589 7.593663 8.719451 37 H 6.540795 5.517308 7.632621 6.772109 7.738321 38 H 6.935351 5.327410 7.797737 6.402673 7.570090 39 H 8.812971 7.053305 9.703387 8.130286 9.404393 40 H 11.149519 10.261396 12.389641 11.593481 12.598815 41 H 11.224030 9.516256 12.161628 10.597829 11.881624 42 H 9.152987 8.578545 10.278535 9.768745 10.564593 43 H 2.917315 4.325188 4.254350 5.325432 5.300757 44 H 9.584331 8.219558 10.304767 9.043007 10.060140 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381647 3.252015 0.000000 34 H 10.014256 2.606445 1.778893 0.000000 35 H 8.269180 3.059450 4.266035 4.749278 0.000000 36 H 9.998180 2.496876 4.716632 4.527122 1.776036 37 H 9.046016 2.473906 4.854754 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492483 39 H 10.554816 4.319101 4.530184 4.581183 3.546101 40 H 13.957617 4.494128 6.149624 4.650798 6.438532 41 H 13.028007 5.806063 6.602122 6.116134 5.556531 42 H 11.839135 4.914936 3.580439 2.546763 6.846244 43 H 6.635086 5.143174 4.667330 5.397669 5.926732 44 H 11.043165 6.969128 4.766305 5.189946 7.122162 45 H 4.580846 6.844873 5.869374 7.053092 6.735435 46 H 4.596604 5.573740 4.579879 6.083544 3.784461 47 H 2.676157 8.956404 7.686206 9.113863 8.220979 48 H 2.676175 8.048882 6.773226 8.408161 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171049 4.711909 2.412316 0.000000 40 H 4.931726 6.133103 6.056539 4.951063 0.000000 41 H 4.521460 6.288569 4.768719 2.498597 4.300559 42 H 6.420209 7.187039 4.508468 5.357808 4.701334 43 H 6.815380 5.592316 6.667688 8.347304 9.354737 44 H 7.266268 8.338896 3.663047 4.661384 7.154456 45 H 8.031085 6.780895 7.434438 9.307920 11.178516 46 H 5.501881 4.871616 4.463109 6.051661 9.516054 47 H 9.757537 8.561711 8.811087 10.753986 13.285808 48 H 7.827128 7.163644 6.518288 8.116582 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485518 7.610424 0.000000 44 H 5.807398 4.167790 9.291543 0.000000 45 H 11.655235 9.150344 2.249897 10.011745 0.000000 46 H 8.507512 8.072108 4.798736 7.528614 4.298429 47 H 13.207480 11.062094 4.700785 11.199834 2.451540 48 H 10.549768 10.209352 6.348170 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623072 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.3361440611 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-19495.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1891. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1635 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 232. Error on total polarization charges = 0.01045 SCF Done: E(RAPF) = -1794.20935470 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000002920 -0.000002120 2 9 0.000000337 -0.000002348 -0.000000663 3 9 -0.000000130 0.000001419 -0.000000197 4 8 -0.000000228 0.000001531 0.000000621 5 7 0.000000060 -0.000000849 0.000002908 6 7 0.000000158 -0.000000077 -0.000001551 7 7 -0.000000433 0.000000340 0.000003709 8 7 -0.000000193 -0.000001212 0.000005213 9 7 -0.000000341 0.000002451 0.000000002 10 6 0.000000001 -0.000000012 0.000000096 11 6 0.000000071 -0.000000340 -0.000001861 12 6 0.000000088 -0.000001414 0.000001327 13 6 0.000000083 0.000000457 0.000000038 14 6 -0.000000054 0.000001110 -0.000002805 15 6 -0.000000015 -0.000001306 -0.000001529 16 6 0.000000069 -0.000000781 -0.000000415 17 6 -0.000000286 0.000001987 0.000000283 18 6 0.000000393 -0.000001154 -0.000001026 19 6 -0.000000079 -0.000000479 -0.000000659 20 6 -0.000000340 0.000002322 0.000000319 21 6 0.000000116 -0.000001974 0.000003982 22 6 0.000000350 -0.000002974 -0.000002005 23 6 -0.000000038 0.000001077 -0.000000032 24 6 0.000000076 -0.000000447 -0.000001142 25 6 0.000000076 0.000000318 0.000005085 26 6 0.000000141 -0.000001361 -0.000001350 27 6 -0.000000100 0.000001219 -0.000000704 28 6 0.000000071 -0.000000591 -0.000001110 29 6 -0.000000175 0.000002000 -0.000000455 30 6 -0.000000082 0.000001061 -0.000000503 31 6 -0.000000128 0.000001837 -0.000000355 32 1 0.000000231 -0.000001382 -0.000002088 33 1 0.000000156 -0.000001507 0.000001424 34 1 0.000000259 -0.000002538 0.000000932 35 1 -0.000000145 0.000002085 -0.000002462 36 1 -0.000000102 0.000001560 -0.000002930 37 1 0.000000096 0.000000703 -0.000004108 38 1 -0.000000277 0.000001534 0.000001814 39 1 -0.000000389 0.000002940 0.000000624 40 1 0.000000248 -0.000001451 -0.000000808 41 1 -0.000000422 0.000003566 0.000000564 42 1 0.000000241 -0.000003037 0.000003474 43 1 0.000000466 -0.000003832 -0.000002110 44 1 -0.000000415 0.000001221 0.000006085 45 1 0.000000392 -0.000002653 -0.000001611 46 1 -0.000000256 0.000001942 -0.000000674 47 1 0.000000193 -0.000001328 -0.000001106 48 1 -0.000000395 0.000003287 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006085 RMS 0.000001651 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 0.000000049 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= -2.55D-11 DEPred=-3.64D-12 R= 6.99D+00 Trust test= 6.99D+00 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00054 0.00243 0.00318 0.00337 0.00479 Eigenvalues --- 0.00566 0.00988 0.01218 0.01461 0.01518 Eigenvalues --- 0.01797 0.01868 0.01925 0.02056 0.02066 Eigenvalues --- 0.02126 0.02133 0.02162 0.02168 0.02178 Eigenvalues --- 0.02189 0.02197 0.02206 0.02217 0.02233 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02452 Eigenvalues --- 0.02507 0.02774 0.02968 0.03860 0.03931 Eigenvalues --- 0.04814 0.04963 0.05323 0.05590 0.05620 Eigenvalues --- 0.05686 0.05911 0.06216 0.06483 0.06889 Eigenvalues --- 0.07704 0.08044 0.08894 0.09306 0.12435 Eigenvalues --- 0.13457 0.14282 0.15204 0.15962 0.16001 Eigenvalues --- 0.16005 0.16010 0.16020 0.16042 0.16051 Eigenvalues --- 0.16120 0.16130 0.16362 0.16599 0.17514 Eigenvalues --- 0.18388 0.18565 0.20275 0.20669 0.22099 Eigenvalues --- 0.22514 0.22856 0.23169 0.23751 0.23982 Eigenvalues --- 0.24263 0.24418 0.24839 0.24974 0.25029 Eigenvalues --- 0.25379 0.25826 0.25867 0.26397 0.27057 Eigenvalues --- 0.28374 0.29437 0.30293 0.31290 0.31868 Eigenvalues --- 0.32647 0.33216 0.33781 0.34432 0.34485 Eigenvalues --- 0.34546 0.34591 0.34781 0.34893 0.35315 Eigenvalues --- 0.35410 0.35463 0.35483 0.35524 0.35556 Eigenvalues --- 0.35607 0.35733 0.35942 0.36104 0.36214 Eigenvalues --- 0.38532 0.41305 0.41783 0.41995 0.42538 Eigenvalues --- 0.42955 0.43699 0.43956 0.45777 0.46173 Eigenvalues --- 0.46858 0.47071 0.47288 0.47591 0.47950 Eigenvalues --- 0.47999 0.48809 0.50161 0.51836 0.52574 Eigenvalues --- 0.53043 0.54576 0.55650 0.56742 0.60866 Eigenvalues --- 0.61689 0.65201 1.26717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.23765376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25120 0.74880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30697 -0.00000 -0.00000 0.00000 0.00000 3.30697 R2 3.23523 -0.00000 -0.00000 0.00000 -0.00000 3.23523 R3 2.55517 0.00000 0.00000 -0.00000 0.00000 2.55517 R4 2.53418 -0.00000 0.00000 0.00000 0.00000 2.53418 R5 2.65686 -0.00000 0.00000 -0.00000 0.00000 2.65686 R6 1.84693 -0.00000 0.00000 -0.00000 0.00000 1.84693 R7 2.55384 0.00000 0.00000 -0.00000 -0.00000 2.55384 R8 2.73977 0.00000 0.00000 0.00000 0.00000 2.73977 R9 2.53608 -0.00000 -0.00000 0.00000 -0.00000 2.53608 R10 2.45478 0.00000 0.00000 -0.00000 -0.00000 2.45478 R11 2.60329 0.00000 0.00000 -0.00000 0.00000 2.60329 R12 2.50142 -0.00000 -0.00000 -0.00000 -0.00000 2.50142 R13 2.50286 0.00000 0.00000 0.00000 0.00000 2.50286 R14 2.55782 0.00000 0.00000 -0.00000 0.00000 2.55782 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.95197 -0.00000 -0.00000 -0.00000 -0.00000 2.95197 R17 2.92389 -0.00000 -0.00000 -0.00000 -0.00000 2.92389 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89347 -0.00000 0.00000 -0.00000 -0.00000 2.89347 R20 2.84574 0.00000 0.00000 -0.00000 0.00000 2.84574 R21 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R22 2.06542 0.00000 0.00000 -0.00000 0.00000 2.06542 R23 2.05946 0.00000 0.00000 0.00000 0.00000 2.05946 R24 2.63800 0.00000 0.00000 -0.00000 0.00000 2.63800 R25 2.64010 0.00000 0.00000 0.00000 0.00000 2.64010 R26 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 R27 2.06542 0.00000 0.00000 0.00000 0.00000 2.06542 R28 2.06569 0.00000 0.00000 0.00000 0.00000 2.06569 R29 2.61791 0.00000 0.00000 0.00000 0.00000 2.61791 R30 2.63011 -0.00000 -0.00000 -0.00000 -0.00000 2.63011 R31 2.04865 0.00000 0.00000 0.00000 0.00000 2.04865 R32 2.59608 -0.00000 -0.00000 0.00000 -0.00000 2.59608 R33 2.77844 -0.00000 -0.00000 -0.00000 -0.00000 2.77844 R34 2.62129 -0.00000 -0.00000 -0.00000 -0.00000 2.62129 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61970 -0.00000 -0.00000 0.00000 -0.00000 2.61970 R37 2.04876 -0.00000 -0.00000 -0.00000 -0.00000 2.04876 R38 2.04307 0.00000 0.00000 0.00000 0.00000 2.04307 R39 2.04203 -0.00000 -0.00000 0.00000 0.00000 2.04203 R40 2.65275 -0.00000 -0.00000 -0.00000 -0.00000 2.65275 R41 2.65169 0.00000 0.00000 -0.00000 -0.00000 2.65169 R42 2.04372 0.00000 0.00000 -0.00000 0.00000 2.04372 R43 2.61719 0.00000 0.00000 0.00000 0.00000 2.61719 R44 2.05011 0.00000 0.00000 0.00000 0.00000 2.05011 R45 2.61890 0.00000 0.00000 0.00000 0.00000 2.61890 R46 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R47 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R48 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R49 2.64952 -0.00000 0.00000 -0.00000 0.00000 2.64952 R50 2.05010 -0.00000 0.00000 -0.00000 0.00000 2.05010 R51 2.69963 0.00000 0.00000 -0.00000 0.00000 2.69963 A1 1.56317 0.00000 0.00000 -0.00000 0.00000 1.56317 A2 1.86965 -0.00000 -0.00000 0.00000 -0.00000 1.86965 A3 2.09794 0.00000 0.00000 0.00000 0.00000 2.09794 A4 1.91027 0.00000 -0.00000 0.00000 -0.00000 1.91027 A5 2.27460 -0.00000 -0.00000 -0.00000 -0.00000 2.27460 A6 1.95687 -0.00000 0.00000 0.00000 0.00000 1.95687 A7 1.79360 0.00000 0.00000 0.00000 0.00000 1.79360 A8 1.79179 0.00000 0.00000 0.00000 0.00000 1.79179 A9 1.87346 0.00000 0.00000 0.00000 0.00000 1.87346 A10 1.90488 -0.00000 -0.00000 -0.00000 -0.00000 1.90488 A11 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90846 -0.00000 -0.00000 0.00000 -0.00000 1.90846 A14 1.92573 0.00000 0.00000 -0.00000 0.00000 1.92573 A15 1.94256 -0.00000 0.00000 0.00000 0.00000 1.94256 A16 1.97253 0.00000 0.00000 -0.00000 0.00000 1.97253 A17 1.85448 0.00000 0.00000 -0.00000 -0.00000 1.85448 A18 1.92014 0.00000 0.00000 -0.00000 0.00000 1.92014 A19 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A20 1.87153 -0.00000 -0.00000 0.00000 -0.00000 1.87153 A21 1.94721 -0.00000 0.00000 -0.00000 -0.00000 1.94721 A22 1.89193 0.00000 0.00000 0.00000 0.00000 1.89193 A23 1.87696 0.00000 0.00000 -0.00000 -0.00000 1.87696 A24 1.89612 -0.00000 -0.00000 0.00000 -0.00000 1.89612 A25 1.94528 0.00000 0.00000 0.00000 0.00000 1.94528 A26 1.90532 -0.00000 0.00000 0.00000 0.00000 1.90532 A27 2.14814 0.00000 0.00000 -0.00000 0.00000 2.14814 A28 2.10603 -0.00000 -0.00000 0.00000 -0.00000 2.10603 A29 2.02900 -0.00000 -0.00000 0.00000 -0.00000 2.02900 A30 1.92642 -0.00000 -0.00000 0.00000 -0.00000 1.92642 A31 1.93088 0.00000 0.00000 0.00000 0.00000 1.93088 A32 1.91968 0.00000 0.00000 0.00000 0.00000 1.91968 A33 1.89934 -0.00000 -0.00000 -0.00000 -0.00000 1.89934 A34 1.89618 -0.00000 0.00000 -0.00000 -0.00000 1.89618 A35 1.89056 -0.00000 -0.00000 -0.00000 -0.00000 1.89056 A36 1.98166 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1.06216 0.00000 -0.00000 -0.00000 -0.00000 1.06216 D62 -1.02574 0.00000 -0.00000 -0.00000 -0.00000 -1.02574 D63 1.92808 0.00000 0.00001 -0.00000 0.00001 1.92809 D64 -1.24484 0.00000 0.00001 -0.00000 0.00001 -1.24483 D65 -2.17192 0.00000 0.00001 -0.00000 0.00001 -2.17191 D66 0.93834 0.00000 0.00001 -0.00000 0.00001 0.93835 D67 -0.10965 0.00000 0.00001 -0.00000 0.00001 -0.10964 D68 3.00061 0.00000 0.00001 -0.00000 0.00001 3.00062 D69 -0.00117 -0.00000 -0.00000 0.00000 -0.00000 -0.00117 D70 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D71 3.13561 0.00000 -0.00000 0.00000 -0.00000 3.13561 D72 -0.00495 -0.00000 -0.00000 0.00000 -0.00000 -0.00495 D73 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D74 0.00787 0.00000 -0.00000 -0.00000 -0.00000 0.00787 D75 0.00425 0.00000 0.00000 -0.00000 0.00000 0.00425 D76 -3.12902 0.00000 0.00000 -0.00000 0.00000 -3.12902 D77 -3.13847 -0.00000 0.00000 -0.00000 0.00000 -3.13847 D78 0.00313 0.00000 0.00000 -0.00000 0.00000 0.00313 D79 0.00211 0.00000 0.00000 -0.00000 0.00000 0.00211 D80 -3.13947 0.00000 0.00000 -0.00000 0.00000 -3.13947 D81 -0.00084 0.00000 0.00000 -0.00000 0.00000 -0.00084 D82 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D83 3.13227 -0.00000 0.00000 -0.00000 0.00000 3.13227 D84 -0.00789 -0.00000 0.00000 -0.00000 0.00000 -0.00789 D85 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D86 3.13916 -0.00000 0.00000 0.00000 0.00000 3.13916 D87 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14084 D88 -0.00171 0.00000 0.00000 0.00000 0.00000 -0.00171 D89 -3.11638 0.00000 0.00003 0.00000 0.00003 -3.11635 D90 0.02558 0.00000 0.00003 0.00000 0.00003 0.02561 D91 0.02445 0.00000 0.00003 0.00000 0.00003 0.02448 D92 -3.11677 0.00000 0.00003 0.00000 0.00003 -3.11674 D93 -3.14144 0.00000 0.00000 -0.00000 0.00000 -3.14144 D94 0.00167 -0.00000 0.00000 -0.00000 0.00000 0.00167 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14085 -0.00000 -0.00000 0.00000 -0.00000 3.14085 D98 -0.00228 -0.00000 -0.00000 0.00000 -0.00000 -0.00228 D99 -0.00214 -0.00000 -0.00000 0.00000 -0.00000 -0.00214 D100 3.13791 -0.00000 -0.00000 0.00000 -0.00000 3.13791 D101 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14074 D102 0.00258 0.00000 0.00000 -0.00000 0.00000 0.00258 D103 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D104 -3.13938 0.00000 0.00000 0.00000 0.00000 -3.13938 D105 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D106 0.00048 -0.00000 -0.00000 0.00000 -0.00000 0.00048 D107 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D108 -3.14076 0.00000 -0.00000 -0.00000 -0.00000 -3.14076 D109 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 D110 -3.14116 -0.00000 0.00000 0.00000 0.00000 -3.14116 D111 3.13947 0.00000 -0.00000 -0.00000 -0.00000 3.13947 D112 -0.00127 -0.00000 -0.00000 -0.00000 -0.00000 -0.00127 D113 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D114 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D117 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D118 -3.14139 -0.00000 -0.00000 0.00000 -0.00000 -3.14139 D119 3.14083 -0.00000 -0.00000 -0.00000 -0.00000 3.14083 D120 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D121 0.00017 -0.00000 0.00000 -0.00000 0.00000 0.00017 D122 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D123 3.14135 -0.00000 0.00000 0.00000 0.00000 3.14135 D124 -0.00035 -0.00000 -0.00000 -0.00000 -0.00000 -0.00035 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.083537D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.75 -DE/DX = 0.0 ! ! R2 R(1,22) 1.712 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3521 -DE/DX = 0.0 ! ! R4 R(3,23) 1.341 -DE/DX = 0.0 ! ! R5 R(4,10) 1.406 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9774 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3514 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R9 R(5,21) 1.342 -DE/DX = 0.0 ! ! R10 R(6,15) 1.299 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3776 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3237 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3245 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5621 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5473 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5351 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5312 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5059 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0942 -DE/DX = 0.0 ! ! R22 R(12,33) 1.093 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.396 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3971 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.093 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3853 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3918 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0841 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3738 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4703 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3871 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0834 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3863 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0842 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0811 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4038 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4032 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.385 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3859 -DE/DX = 0.0 ! ! R46 R(27,46) 1.084 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4033 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4021 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0849 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4286 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.563 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1231 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.203 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4507 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3248 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1203 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7658 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6623 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.3416 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1413 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6699 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9548 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3466 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3363 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.3007 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.0178 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2537 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0159 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.7916 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2307 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5668 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.3999 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5418 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6394 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4566 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.167 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0796 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6668 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.253 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3757 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6311 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.9895 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8243 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6431 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3209 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5405 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.7778 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6603 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3501 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9859 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.664 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.3024 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8348 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.861 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5872 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0407 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3721 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.383 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9171 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4009 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5309 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0682 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4149 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8457 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.738 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.187 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.627 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1859 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.546 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4579 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.9961 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7814 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.5223 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.6963 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7044 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6355 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6596 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8952 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.443 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6617 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9435 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8264 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2301 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8286 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2337 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9377 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7796 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3008 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9195 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8568 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.035 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1082 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9958 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9973 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4049 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8139 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2143 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9127 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.6811 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.5482 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.061 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.4113 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0705 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.2324 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.3498 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.7432 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.8897 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -118.528 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.621 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2156 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8235 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.4945 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.8976 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.474 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7916 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3087 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7297 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3389 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9267 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3922 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9812 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4643 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8075 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.9385 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.4501 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.2206 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5476 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.159 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.1703 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1649 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4465 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1173 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.3248 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.1157 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.4385 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.1794 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.3802 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.9426 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.4864 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.9268 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.7504 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.5695 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.7183 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3895 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.3227 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.6667 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.6211 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6198 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.8861 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.514 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.4451 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.049 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4211 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6367 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8575 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7704 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.4716 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.3237 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.4412 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.7636 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.2819 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.9228 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0669 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9924 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6571 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2836 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9748 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4512 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2799 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8213 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1796 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1208 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8784 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0481 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9665 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4661 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4523 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0016 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8606 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9568 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0978 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.5539 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.4671 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.4027 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.5762 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9915 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0959 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0077 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.905 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9577 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1304 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1227 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7892 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.9513 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.148 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0277 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.873 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9669 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0273 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0127 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9523 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.024 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9752 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8784 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0727 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0059 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9821 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9329 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0433 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0049 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9886 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9562 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0372 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0099 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9966 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9862 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751411 -1.715026 2.562910 2 9 0 -3.569149 -1.141901 1.732310 3 9 0 -7.010463 -1.112036 -1.437639 4 8 0 -0.873475 0.289536 -1.258813 5 7 0 -2.130169 2.040755 0.730048 6 7 0 1.550133 -1.017925 0.230148 7 7 0 -1.822773 2.742870 -0.383021 8 7 0 -3.484079 3.761740 0.750037 9 7 0 8.660244 0.931228 -1.670440 10 6 0 -1.561192 -0.210091 -0.138939 11 6 0 -0.886809 -1.562549 0.256367 12 6 0 -1.437750 0.801626 1.025191 13 6 0 -3.038173 -0.457746 -0.476159 14 6 0 -0.805405 -2.514189 -0.940379 15 6 0 0.478308 -1.383650 0.866439 16 6 0 -3.968969 -0.907083 0.462162 17 6 0 -3.519357 -0.243078 -1.770075 18 6 0 2.652042 -0.968849 1.055482 19 6 0 -5.304213 -1.134365 0.171250 20 6 0 -4.851048 -0.457117 -2.113414 21 6 0 -3.121554 2.659962 1.389443 22 6 0 2.404128 -1.316483 2.361231 23 6 0 -5.722499 -0.899734 -1.130328 24 6 0 3.948668 -0.565585 0.491675 25 6 0 -2.664999 3.762550 -0.327543 26 6 0 5.114084 -0.524593 1.273149 27 6 0 4.033030 -0.209958 -0.863100 28 6 0 6.325904 -0.140914 0.723248 29 6 0 5.239906 0.175358 -1.424881 30 6 0 6.396338 0.212342 -0.632996 31 6 0 7.644084 0.608543 -1.204835 32 1 0 -1.527238 -2.012058 1.021195 33 1 0 -0.379698 1.026518 1.181844 34 1 0 -1.858880 0.401618 1.947337 35 1 0 -0.152150 -2.101165 -1.710366 36 1 0 -1.796911 -2.678395 -1.369969 37 1 0 -0.404150 -3.480200 -0.623021 38 1 0 -1.071868 1.244848 -1.315705 39 1 0 -2.815569 0.094688 -2.522314 40 1 0 -5.989143 -1.481731 0.935483 41 1 0 -5.210959 -0.286984 -3.121834 42 1 0 -3.534995 2.283538 2.314779 43 1 0 3.087244 -1.361412 3.197306 44 1 0 -2.679232 4.528698 -1.090717 45 1 0 5.081678 -0.795694 2.323103 46 1 0 3.134192 -0.240109 -1.468350 47 1 0 7.219920 -0.113451 1.336941 48 1 0 5.293151 0.448468 -2.473458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436847 0.000000 3 F 8.752981 4.678900 0.000000 4 O 4.611301 4.273463 6.297539 0.000000 5 N 5.076296 3.633798 6.201308 2.932851 0.000000 6 N 2.562360 5.336564 8.722052 3.130549 4.811450 7 N 5.931085 4.755618 6.548638 2.772549 1.351436 8 N 7.156874 5.001778 6.401171 4.786118 2.189809 9 N 9.352730 12.862139 15.805069 9.564153 11.109744 10 C 3.861729 2.898574 5.674036 1.405952 2.478947 11 C 2.833224 3.090356 6.369596 2.392941 3.841108 12 C 3.672947 2.969878 6.386138 2.407762 1.449826 13 C 5.017733 2.372201 4.139037 2.420102 2.919232 14 C 3.916041 4.082245 6.380913 2.822571 5.029198 15 C 1.749974 4.146093 7.839914 3.023833 4.306890 16 C 5.229523 1.352136 3.591926 3.738413 3.484638 17 C 6.259461 3.616222 3.612953 2.746954 3.660103 18 C 2.538015 6.260293 9.979988 4.400996 5.659785 19 C 6.536649 2.333969 2.345274 4.868676 4.524179 20 C 7.405261 4.111178 2.355560 4.136293 4.661311 21 C 5.959647 3.843444 6.110972 4.205477 1.342037 22 C 1.712012 6.008832 10.154199 5.140691 5.872960 23 C 7.497748 3.590300 1.341031 4.994387 5.001230 24 C 3.979156 7.641262 11.141069 5.200818 6.618314 25 C 7.073219 5.395750 6.623969 4.017294 2.090244 26 C 4.702503 8.717250 12.437770 6.551680 7.704231 27 C 4.977127 8.086890 11.095160 4.947714 6.751951 28 C 6.077594 9.996612 13.545154 7.479634 8.732978 29 C 6.294650 9.449999 12.317836 6.116702 7.901989 30 C 6.767109 10.331485 13.496064 7.297109 8.826229 31 C 8.191692 11.722946 14.757044 8.523702 10.066331 32 H 2.767193 2.330721 6.076319 3.305023 4.107747 33 H 3.271515 3.895851 7.443262 2.596876 2.072908 34 H 3.416538 2.313808 6.347284 3.356037 2.059651 35 H 4.384794 4.944501 6.934639 2.537649 5.198430 36 H 4.784304 3.889187 5.444188 3.110257 5.176051 37 H 3.821168 4.586114 7.065067 3.851676 5.940613 38 H 5.208536 4.606883 6.390358 0.977352 2.436919 39 H 6.469770 4.494314 4.497759 2.325109 3.851598 40 H 6.938156 2.570367 2.609880 5.841436 5.228937 41 H 8.360950 5.195107 2.599123 4.755732 5.454047 42 H 5.867142 3.474776 6.139172 4.881628 2.131632 43 H 2.446143 6.819235 11.113441 6.186269 6.699514 44 H 8.006397 6.396649 7.120238 4.610803 3.131536 45 H 4.433271 8.677886 12.667404 7.033612 7.911637 46 H 4.909591 7.482796 10.182104 4.047942 6.144005 47 H 6.775666 10.845185 14.532696 8.509018 9.614213 48 H 7.118505 9.937712 12.445361 6.287122 8.240359 6 7 8 9 10 6 N 0.000000 7 N 5.088816 0.000000 8 N 6.961234 2.254297 0.000000 9 N 7.613482 10.716022 12.702563 0.000000 10 C 3.235609 2.974556 4.501468 10.398359 0.000000 11 C 2.497197 4.452132 5.944541 10.053743 1.562114 12 C 3.587521 2.428937 3.609079 10.452402 1.547258 13 C 4.676026 3.424882 4.416611 11.840968 1.535097 14 C 3.026136 5.383526 7.029942 10.099624 2.553896 15 C 1.299012 4.887156 6.495314 8.873471 2.558825 16 C 5.525089 4.317714 4.702754 12.939259 2.577695 17 C 5.504635 3.703810 4.731889 12.236486 2.548745 18 C 1.377602 5.989167 7.753951 6.865816 4.444513 19 C 6.855588 5.240286 5.255447 14.236030 3.867907 20 C 6.839731 4.733354 5.278893 13.589656 3.844831 21 C 6.057679 2.198939 1.324455 12.294802 3.606644 22 C 2.315159 6.471164 7.940736 7.774674 4.816505 23 C 7.399733 5.388404 5.502329 14.508875 4.333005 24 C 2.454786 6.709731 8.604546 5.395752 5.557212 25 C 6.397758 1.323696 1.353540 11.750783 4.127450 26 C 3.746061 7.844692 9.621575 4.833155 6.830243 27 C 2.830684 6.575720 8.653527 4.833758 5.640898 28 C 4.880602 8.714412 10.557803 3.511179 7.934383 29 C 4.216333 7.586766 9.679893 3.511460 6.932327 30 C 5.073882 8.603479 10.589318 2.591979 7.984036 31 C 6.468447 9.739205 11.730311 1.163398 9.302871 32 H 3.329305 4.966740 6.102417 10.940413 2.143396 33 H 2.968117 2.734435 4.159938 9.479723 2.160925 34 H 4.072495 3.303534 3.919849 11.136461 2.194391 35 H 2.799423 5.293156 7.178369 9.319619 2.833892 36 H 4.064510 5.510431 6.986866 11.066696 2.768306 37 H 3.257288 6.387229 7.988551 10.135139 3.502384 38 H 3.792715 1.917767 4.052258 9.743624 1.934183 39 H 5.279519 3.546137 4.960086 11.537755 2.710504 40 H 7.586389 6.078186 5.814096 15.073743 4.730559 41 H 7.581716 5.306687 5.862223 14.000031 4.714273 42 H 6.411231 3.228129 2.153158 12.900953 4.016816 43 H 3.359274 7.332948 8.684359 7.746579 5.836439 44 H 7.099101 2.103221 2.150437 11.910566 4.961050 45 H 4.111163 8.216811 9.829392 5.633541 7.108608 46 H 2.449313 5.886222 8.045965 5.652444 4.880049 47 H 5.847182 9.637797 11.398998 3.494314 8.904802 48 H 4.844582 7.763413 9.920104 3.495027 7.270881 11 12 13 14 15 11 C 0.000000 12 C 2.546360 0.000000 13 C 2.526964 2.530103 0.000000 14 C 1.531159 3.906143 3.070783 0.000000 15 C 1.505901 2.910655 3.876275 2.488098 0.000000 16 C 3.157799 3.105440 1.395970 3.815501 4.490973 17 C 3.574602 3.638407 1.397082 3.634814 4.922747 18 C 3.676212 4.456669 5.914871 4.280826 2.221017 19 C 4.438923 4.407585 2.451916 4.835174 5.829492 20 C 4.749003 4.804777 2.442769 4.687727 6.175762 21 C 4.909943 2.534026 3.634217 6.128985 5.439057 22 C 3.914240 4.586002 6.197326 4.757755 2.438790 23 C 5.074066 5.089200 2.798017 5.178838 6.532325 24 C 4.942787 5.582777 7.054380 5.333765 3.585118 25 C 5.644430 3.478952 4.239369 6.575037 6.147305 26 C 6.174295 6.689311 8.338096 6.625598 4.732210 27 C 5.223746 5.875234 7.086115 5.359655 4.123700 28 C 7.366292 7.826486 9.445893 7.697769 5.979906 29 C 6.586619 7.140459 8.356284 6.634319 5.509398 30 C 7.548870 8.029308 9.459578 7.706721 6.310196 31 C 8.923278 9.353609 10.760044 9.011950 7.720580 32 H 1.094152 2.815109 2.634554 2.149640 2.107383 33 H 2.795878 1.092974 3.466916 4.149898 2.577705 34 H 2.768077 1.089821 2.828882 4.236820 3.133364 35 H 2.167458 4.190732 3.543052 1.090968 2.748133 36 H 2.172180 4.239850 2.696462 1.092975 3.443038 37 H 2.164179 4.703080 4.011841 1.093115 2.718961 38 H 3.222907 2.410416 2.733133 3.787113 3.751506 39 H 3.766646 3.870780 2.131076 3.653699 4.951643 40 H 5.147964 5.092832 3.427755 5.608562 6.468563 41 H 5.633612 5.711391 3.427791 5.397045 7.033972 42 H 5.103169 2.873593 3.943451 6.408190 5.626061 43 H 4.947997 5.465563 7.199422 5.796727 3.498568 44 H 6.490817 4.461996 5.036978 7.289450 6.982577 45 H 6.362571 6.836589 8.595467 6.947034 4.864008 46 H 4.570772 5.310896 6.255390 4.579369 3.716537 47 H 8.305816 8.711476 10.422780 8.680758 6.876344 48 H 7.048975 7.594096 8.615183 6.951263 6.139567 16 17 18 19 20 16 C 0.000000 17 C 2.371905 0.000000 18 C 6.647830 6.826176 0.000000 19 C 1.385338 2.783675 8.006950 0.000000 20 C 2.759370 1.391796 8.160891 2.425637 0.000000 21 C 3.781769 4.309112 6.827460 4.543667 4.997734 22 C 6.662616 7.301203 1.373788 8.015467 8.567295 23 C 2.368743 2.386275 8.655373 1.387127 1.386288 24 C 7.925053 7.809668 1.470285 9.275882 9.177868 25 C 4.912174 4.342337 7.250505 5.585161 5.076784 26 C 9.127205 9.158426 2.511254 10.494137 10.525076 27 C 8.140902 7.606723 2.482740 9.439730 8.975033 28 C 10.326645 10.156587 3.780624 11.685515 11.535636 29 C 9.462346 8.776043 3.762771 10.744368 10.134173 30 C 10.482943 9.991064 4.273865 11.805225 11.364133 31 C 11.829582 11.210136 5.702427 13.137341 12.573364 32 H 2.737798 3.858628 4.307650 3.969671 4.826109 33 H 4.140003 4.492567 3.631653 5.471888 5.749163 34 H 2.893254 4.122131 4.798125 4.169418 5.116658 35 H 4.551244 3.846314 4.098237 5.569464 4.994495 36 H 3.348445 3.009596 5.347760 4.130442 3.848966 37 H 4.528409 4.636723 4.297042 5.490394 5.579893 38 H 4.023035 2.900099 4.938672 5.077837 4.220809 39 H 3.352756 1.084097 6.620159 3.867713 2.148223 40 H 2.152987 3.867059 8.657224 1.083441 3.411871 41 H 3.843447 2.165802 8.929820 3.401640 1.084155 42 H 3.714914 4.803131 7.102344 4.405327 5.371413 43 H 7.581396 8.341026 2.220567 8.923290 9.593642 44 H 5.798497 4.892564 7.953092 6.368152 5.533629 45 H 9.240656 9.541346 2.745902 10.611875 10.883767 46 H 7.390984 6.660387 2.670816 8.642608 8.014192 47 H 11.251059 11.180448 4.655795 12.619628 12.559113 48 H 9.810314 8.867541 4.630082 11.036483 10.190903 21 22 23 24 25 21 C 0.000000 22 C 6.876747 0.000000 23 C 5.077952 8.854758 0.000000 24 C 7.822926 2.538639 9.811932 0.000000 25 C 2.090977 7.663037 5.632908 7.946349 0.000000 26 C 8.830665 3.025702 11.106258 1.403773 9.025295 27 C 8.031093 3.778098 9.783534 1.403212 7.805846 28 C 9.876395 4.409679 12.213745 2.425948 9.857867 29 C 9.165571 4.960027 11.018934 2.426825 8.749836 30 C 10.033513 5.219238 12.179912 2.803774 9.736792 31 C 11.262218 6.624174 13.451616 4.232354 10.816404 32 H 4.950275 4.211314 4.844226 5.688429 6.038186 33 H 3.198283 3.824956 6.132056 4.663247 3.871270 34 H 2.646830 4.614804 5.108139 6.064820 4.137726 35 H 6.410500 4.871159 5.727885 4.901398 6.527616 36 H 6.153624 5.781470 4.316399 6.398544 6.582249 37 H 7.009699 4.633990 5.933043 5.355797 7.593167 38 H 3.677171 5.671228 5.124642 5.634720 3.139006 39 H 4.687868 7.285991 3.372942 7.434716 4.277021 40 H 5.057941 8.515108 2.162728 9.989813 6.336217 41 H 5.779423 9.439991 2.145514 9.850575 5.539739 42 H 1.081145 6.945178 5.175630 8.212577 3.150593 43 H 7.615049 1.080595 9.826145 2.948869 8.471590 44 H 3.136721 8.480721 6.223416 8.507922 1.081489 45 H 8.950212 2.727993 11.343159 2.165823 9.370941 46 H 7.464031 4.044412 8.887651 2.147325 7.138161 47 H 10.707038 5.068363 13.198934 3.408811 10.747350 48 H 9.519452 5.902180 11.178828 3.409979 8.883707 26 27 28 29 30 26 C 0.000000 27 C 2.414795 0.000000 28 C 1.384957 2.789004 0.000000 29 C 2.790185 1.385863 2.427731 0.000000 30 C 2.412600 2.411745 1.403264 1.402065 0.000000 31 C 3.718239 3.718392 2.452915 2.452782 1.428581 32 H 6.810521 6.141230 8.078477 7.520792 8.394484 33 H 5.709284 5.018250 6.821899 6.252954 7.061954 34 H 7.066444 6.556461 8.293577 7.862303 8.651160 35 H 6.254612 4.670145 7.192374 5.859891 7.028210 36 H 7.706283 6.351244 8.763589 7.593663 8.719451 37 H 6.540795 5.517308 7.632621 6.772109 7.738321 38 H 6.935351 5.327410 7.797737 6.402673 7.570090 39 H 8.812971 7.053305 9.703387 8.130286 9.404393 40 H 11.149519 10.261396 12.389641 11.593481 12.598815 41 H 11.224030 9.516256 12.161628 10.597829 11.881624 42 H 9.152987 8.578545 10.278535 9.768745 10.564593 43 H 2.917315 4.325188 4.254350 5.325432 5.300757 44 H 9.584331 8.219558 10.304767 9.043007 10.060140 45 H 1.084873 3.405090 2.129875 3.874966 3.388656 46 H 3.393630 1.084041 3.872979 2.146749 3.397664 47 H 2.146544 3.873727 1.084729 3.410502 2.159880 48 H 3.875046 2.148182 3.410701 1.084868 2.158721 31 32 33 34 35 31 C 0.000000 32 H 9.794688 0.000000 33 H 8.381647 3.252015 0.000000 34 H 10.014256 2.606445 1.778893 0.000000 35 H 8.269180 3.059450 4.266035 4.749278 0.000000 36 H 9.998180 2.496876 4.716632 4.527122 1.776036 37 H 9.046016 2.473906 4.854754 4.877652 1.774137 38 H 8.739851 4.034339 2.600868 3.460905 3.492483 39 H 10.554816 4.319101 4.530184 4.581183 3.546101 40 H 13.957617 4.494128 6.149624 4.650798 6.438532 41 H 13.028007 5.806063 6.602122 6.116134 5.556531 42 H 11.839135 4.914936 3.580439 2.546763 6.846244 43 H 6.635086 5.143174 4.667330 5.397669 5.926732 44 H 11.043165 6.969128 4.766305 5.189946 7.122162 45 H 4.580846 6.844873 5.869374 7.053092 6.735435 46 H 4.596604 5.573740 4.579879 6.083544 3.784461 47 H 2.676157 8.956404 7.686206 9.113863 8.220979 48 H 2.676175 8.048882 6.773226 8.408161 6.060878 36 37 38 39 40 36 H 0.000000 37 H 1.772175 0.000000 38 H 3.990045 4.822005 0.000000 39 H 3.171049 4.711909 2.412316 0.000000 40 H 4.931726 6.133103 6.056539 4.951063 0.000000 41 H 4.521460 6.288569 4.768719 2.498597 4.300559 42 H 6.420209 7.187039 4.508468 5.357808 4.701334 43 H 6.815380 5.592316 6.667688 8.347304 9.354737 44 H 7.266268 8.338896 3.663047 4.661384 7.154456 45 H 8.031085 6.780895 7.434438 9.307920 11.178516 46 H 5.501881 4.871616 4.463109 6.051661 9.516054 47 H 9.757537 8.561711 8.811087 10.753986 13.285808 48 H 7.827128 7.163644 6.518288 8.116582 11.943061 41 42 43 44 45 41 H 0.000000 42 H 6.242852 0.000000 43 H 10.485518 7.610424 0.000000 44 H 5.807398 4.167790 9.291543 0.000000 45 H 11.655235 9.150344 2.249897 10.011745 0.000000 46 H 8.507512 8.072108 4.798736 7.528614 4.298429 47 H 13.207480 11.062094 4.700785 11.199834 2.451540 48 H 10.549768 10.209352 6.348170 9.061961 4.959804 46 47 48 46 H 0.000000 47 H 4.957708 0.000000 48 H 2.479008 4.306661 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741159 0.0623072 0.0594991 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01064 -24.77501 -24.76530 -19.19437 -14.47627 Alpha occ. eigenvalues -- -14.41235 -14.38111 -14.37875 -14.37443 -10.31487 Alpha occ. eigenvalues -- -10.31107 -10.30094 -10.29088 -10.28836 -10.27086 Alpha occ. eigenvalues -- -10.26864 -10.26477 -10.26428 -10.26393 -10.25517 Alpha occ. eigenvalues -- -10.25017 -10.24345 -10.24226 -10.24144 -10.23734 Alpha occ. eigenvalues -- -10.23453 -10.23343 -10.23191 -10.23028 -10.22660 Alpha occ. eigenvalues -- -10.20325 -8.02709 -5.97350 -5.96985 -5.96725 Alpha occ. eigenvalues -- -1.26031 -1.25391 -1.12091 -1.05867 -0.99931 Alpha occ. eigenvalues -- -0.93848 -0.93379 -0.89922 -0.89806 -0.87590 Alpha occ. eigenvalues -- -0.84506 -0.82795 -0.81767 -0.79016 -0.78396 Alpha occ. eigenvalues -- -0.78214 -0.76352 -0.74643 -0.68975 -0.67438 Alpha occ. eigenvalues -- -0.65640 -0.65499 -0.65275 -0.64154 -0.62279 Alpha occ. eigenvalues -- -0.61563 -0.60360 -0.58109 -0.57461 -0.56145 Alpha occ. eigenvalues -- -0.55613 -0.55099 -0.53378 -0.53079 -0.51187 Alpha occ. eigenvalues -- -0.50830 -0.49835 -0.49126 -0.48809 -0.48024 Alpha occ. eigenvalues -- -0.47805 -0.47010 -0.46193 -0.45869 -0.45337 Alpha occ. eigenvalues -- -0.44976 -0.44645 -0.44411 -0.44185 -0.43695 Alpha occ. eigenvalues -- -0.42603 -0.41538 -0.41416 -0.40260 -0.39991 Alpha occ. eigenvalues -- -0.38839 -0.38624 -0.38229 -0.37801 -0.37457 Alpha occ. eigenvalues -- -0.37195 -0.37061 -0.36890 -0.36453 -0.35680 Alpha occ. eigenvalues -- -0.34695 -0.33635 -0.31561 -0.30919 -0.30458 Alpha occ. eigenvalues -- -0.30082 -0.29410 -0.28713 -0.28276 -0.28139 Alpha occ. eigenvalues -- -0.27328 -0.25877 -0.23836 Alpha virt. eigenvalues -- -0.06647 -0.03167 -0.01667 -0.01476 -0.00633 Alpha virt. eigenvalues -- -0.00253 0.01456 0.03106 0.03585 0.04283 Alpha virt. eigenvalues -- 0.08308 0.08894 0.10188 0.10751 0.10921 Alpha virt. eigenvalues -- 0.12579 0.13046 0.13114 0.13964 0.14666 Alpha virt. eigenvalues -- 0.14966 0.15248 0.15742 0.15876 0.16873 Alpha virt. eigenvalues -- 0.17299 0.17682 0.17801 0.18248 0.18582 Alpha virt. eigenvalues -- 0.19048 0.20041 0.20226 0.20959 0.21512 Alpha virt. eigenvalues -- 0.21893 0.22261 0.22879 0.23704 0.24397 Alpha virt. eigenvalues -- 0.25077 0.25494 0.26156 0.26868 0.27525 Alpha virt. eigenvalues -- 0.29011 0.30181 0.30222 0.31011 0.32302 Alpha virt. eigenvalues -- 0.33169 0.33553 0.34484 0.35446 0.36815 Alpha virt. eigenvalues -- 0.37711 0.38386 0.39038 0.40212 0.40586 Alpha virt. eigenvalues -- 0.43464 0.43802 0.44977 0.45347 0.48348 Alpha virt. eigenvalues -- 0.48862 0.50087 0.50445 0.51050 0.51908 Alpha virt. eigenvalues -- 0.52107 0.52752 0.52819 0.53405 0.54197 Alpha virt. eigenvalues -- 0.54398 0.54564 0.54898 0.55102 0.56322 Alpha virt. eigenvalues -- 0.57134 0.57448 0.57683 0.58460 0.58557 Alpha virt. eigenvalues -- 0.59006 0.59235 0.59425 0.59885 0.60328 Alpha virt. eigenvalues -- 0.60857 0.61191 0.62033 0.62227 0.62942 Alpha virt. eigenvalues -- 0.63729 0.64847 0.65056 0.65711 0.65786 Alpha virt. eigenvalues -- 0.65888 0.66079 0.66504 0.66642 0.67812 Alpha virt. eigenvalues -- 0.68728 0.70012 0.71220 0.71447 0.72678 Alpha virt. eigenvalues -- 0.72857 0.73941 0.74590 0.74877 0.75994 Alpha virt. eigenvalues -- 0.77043 0.77647 0.78401 0.78579 0.79132 Alpha virt. eigenvalues -- 0.79380 0.80056 0.80162 0.80832 0.80909 Alpha virt. eigenvalues -- 0.81979 0.82251 0.82845 0.83184 0.83930 Alpha virt. eigenvalues -- 0.84163 0.84415 0.84737 0.85821 0.86460 Alpha virt. eigenvalues -- 0.87142 0.87303 0.87952 0.88163 0.88790 Alpha virt. eigenvalues -- 0.89193 0.89873 0.90429 0.90786 0.91734 Alpha virt. eigenvalues -- 0.92668 0.93437 0.94331 0.95167 0.95525 Alpha virt. eigenvalues -- 0.95782 0.96172 0.97609 0.98131 0.99004 Alpha virt. eigenvalues -- 0.99477 0.99997 1.00626 1.01866 1.02810 Alpha virt. eigenvalues -- 1.03960 1.05035 1.05550 1.07357 1.09464 Alpha virt. eigenvalues -- 1.10590 1.11884 1.12855 1.13573 1.14187 Alpha virt. eigenvalues -- 1.15078 1.15838 1.16767 1.17294 1.17905 Alpha virt. eigenvalues -- 1.18703 1.19259 1.21118 1.22141 1.22197 Alpha virt. eigenvalues -- 1.22835 1.23287 1.25417 1.26240 1.27887 Alpha virt. eigenvalues -- 1.28260 1.28692 1.30335 1.30911 1.31372 Alpha virt. eigenvalues -- 1.32828 1.33410 1.34116 1.35057 1.35898 Alpha virt. eigenvalues -- 1.36262 1.37080 1.37277 1.37552 1.37796 Alpha virt. eigenvalues -- 1.38110 1.39072 1.39379 1.40161 1.41404 Alpha virt. eigenvalues -- 1.42786 1.43119 1.43580 1.44459 1.45501 Alpha virt. eigenvalues -- 1.46803 1.47435 1.48566 1.49325 1.49845 Alpha virt. eigenvalues -- 1.51463 1.51848 1.52024 1.53296 1.54358 Alpha virt. eigenvalues -- 1.56851 1.58276 1.60004 1.62519 1.63268 Alpha virt. eigenvalues -- 1.64633 1.65931 1.67962 1.68812 1.70528 Alpha virt. eigenvalues -- 1.71938 1.73424 1.74811 1.74983 1.75563 Alpha virt. eigenvalues -- 1.76323 1.76862 1.77204 1.78011 1.79738 Alpha virt. eigenvalues -- 1.80088 1.80487 1.80981 1.81456 1.81718 Alpha virt. eigenvalues -- 1.81925 1.83069 1.84767 1.85532 1.86101 Alpha virt. eigenvalues -- 1.87065 1.88295 1.89382 1.89985 1.90906 Alpha virt. eigenvalues -- 1.91527 1.91937 1.92420 1.92974 1.93329 Alpha virt. eigenvalues -- 1.93399 1.94071 1.95123 1.95763 1.96535 Alpha virt. eigenvalues -- 1.96590 1.97657 1.97966 1.98167 2.00083 Alpha virt. eigenvalues -- 2.00504 2.00913 2.02880 2.03750 2.05171 Alpha virt. eigenvalues -- 2.05246 2.06088 2.06251 2.06548 2.08228 Alpha virt. eigenvalues -- 2.08327 2.09817 2.10690 2.11487 2.12316 Alpha virt. eigenvalues -- 2.12549 2.12959 2.14405 2.15258 2.16309 Alpha virt. eigenvalues -- 2.17542 2.18335 2.19991 2.21322 2.22158 Alpha virt. eigenvalues -- 2.22855 2.24095 2.24581 2.26046 2.26146 Alpha virt. eigenvalues -- 2.26680 2.27402 2.27952 2.28431 2.29680 Alpha virt. eigenvalues -- 2.30024 2.30956 2.31061 2.32086 2.33323 Alpha virt. eigenvalues -- 2.34672 2.35163 2.36179 2.37127 2.38145 Alpha virt. eigenvalues -- 2.38792 2.40027 2.40088 2.40940 2.41321 Alpha virt. eigenvalues -- 2.42114 2.43929 2.45382 2.45791 2.47055 Alpha virt. eigenvalues -- 2.47958 2.49084 2.49246 2.50042 2.50354 Alpha virt. eigenvalues -- 2.50924 2.52788 2.53780 2.54402 2.55901 Alpha virt. eigenvalues -- 2.57127 2.57301 2.57988 2.58490 2.58893 Alpha virt. eigenvalues -- 2.59257 2.59381 2.60323 2.61234 2.61389 Alpha virt. eigenvalues -- 2.61760 2.64188 2.64774 2.65871 2.66386 Alpha virt. eigenvalues -- 2.68011 2.68416 2.68771 2.69151 2.70344 Alpha virt. eigenvalues -- 2.71984 2.73197 2.75254 2.76073 2.76430 Alpha virt. eigenvalues -- 2.77471 2.78727 2.79590 2.80626 2.82491 Alpha virt. eigenvalues -- 2.83421 2.83645 2.84463 2.87196 2.89047 Alpha virt. eigenvalues -- 2.90182 2.91616 2.91797 2.94206 2.94501 Alpha virt. eigenvalues -- 2.96753 2.98414 3.01671 3.04537 3.05559 Alpha virt. eigenvalues -- 3.06038 3.07304 3.09157 3.10936 3.13348 Alpha virt. eigenvalues -- 3.14309 3.18583 3.19205 3.20011 3.20358 Alpha virt. eigenvalues -- 3.24444 3.26307 3.27012 3.31356 3.32510 Alpha virt. eigenvalues -- 3.36278 3.37001 3.39644 3.40971 3.46202 Alpha virt. eigenvalues -- 3.47510 3.48306 3.48683 3.50567 3.52659 Alpha virt. eigenvalues -- 3.55039 3.56761 3.57771 3.78826 3.80007 Alpha virt. eigenvalues -- 3.84429 3.97537 4.03337 4.06585 4.07952 Alpha virt. eigenvalues -- 4.09312 4.10998 4.14878 4.15585 4.16434 Alpha virt. eigenvalues -- 4.18070 4.19626 4.23257 4.29389 4.32860 Alpha virt. eigenvalues -- 4.36733 4.37988 4.42189 4.43552 4.43947 Alpha virt. eigenvalues -- 4.44779 4.49129 4.53489 4.59933 4.64817 Alpha virt. eigenvalues -- 4.65075 4.76622 4.87491 4.91793 5.31896 Alpha virt. eigenvalues -- 5.71261 Condensed to atoms (all 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0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000444 0.000001 0.000220 3 F 0.000000 0.000000 -0.000022 -0.001611 -0.000970 0.000000 4 O 0.000186 0.285653 0.020414 0.000000 0.000004 0.000001 5 N 0.000001 -0.008839 0.000058 0.000000 -0.000001 -0.040289 6 N -0.000315 0.000027 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.058043 0.000070 0.000000 -0.000001 0.002802 8 N 0.000000 0.000342 -0.000001 0.000000 0.000000 -0.029046 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004678 -0.028647 -0.012793 -0.000078 -0.000090 -0.000024 11 C -0.031298 0.006127 -0.000004 0.000002 0.000001 0.000007 12 C -0.000063 -0.008700 0.000534 0.000001 0.000001 0.001501 13 C 0.000020 -0.000252 -0.037807 0.004952 0.003515 0.000057 14 C 0.385966 -0.000023 0.000344 0.000000 -0.000001 -0.000000 15 C -0.002487 0.000004 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000046 0.000019 0.004888 -0.029059 0.000273 0.000123 17 C 0.000006 0.000505 0.370598 -0.000152 -0.030183 0.000002 18 C -0.000066 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000150 0.363627 0.005313 -0.000008 20 C 0.000002 -0.000050 -0.028042 0.005163 0.374156 0.000002 21 C 0.000000 0.001254 -0.000000 0.000001 -0.000000 0.393192 22 C -0.000063 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002885 -0.029030 -0.034966 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000439 0.000014 -0.000000 0.000000 0.005451 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004333 -0.000180 -0.000020 0.000004 0.000000 -0.000003 33 H -0.000001 0.000403 -0.000019 -0.000000 -0.000000 -0.000045 34 H -0.000007 0.000098 -0.000040 -0.000000 0.000000 0.001542 35 H -0.027178 -0.000145 0.000040 0.000000 -0.000000 -0.000000 36 H -0.026565 -0.000048 0.000005 -0.000001 -0.000003 -0.000000 37 H 0.554070 0.000004 0.000007 -0.000000 0.000000 0.000000 38 H 0.000004 0.343773 -0.000188 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000188 0.521694 0.000010 -0.004334 0.000000 40 H -0.000000 -0.000000 0.000010 0.506803 -0.000108 0.000002 41 H 0.000000 0.000001 -0.004334 -0.000108 0.521027 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.463866 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000002 -0.000000 -0.000000 -0.000097 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029119 0.000000 -0.000024 0.000125 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000200 -0.000000 -0.000000 5 N 0.000000 0.004923 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003884 -0.000000 0.000013 0.017662 0.000001 -0.000003 7 N 0.000000 -0.046862 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039813 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000529 0.000520 10 C 0.000001 0.000002 0.000000 0.000002 -0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000061 0.000000 0.000000 12 C 0.000000 -0.000126 0.000000 -0.000000 -0.000000 -0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000010 -0.000000 -0.000000 15 C 0.002426 -0.000000 0.000001 -0.000428 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000009 -0.000000 0.000000 0.000000 0.000000 18 C -0.005010 0.000000 -0.010504 -0.010856 -0.000163 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005851 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363430 -0.000000 0.004467 0.000672 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005901 0.000000 -0.033636 -0.040723 0.002596 0.002823 25 C 0.000000 0.404192 0.000000 -0.000000 0.000000 0.000000 26 C 0.002375 -0.000000 0.374355 0.004462 -0.027440 0.000459 27 C -0.000188 0.000000 0.004497 0.376417 0.000533 -0.027769 28 C 0.000085 0.000000 -0.032355 0.000433 0.380014 0.003831 29 C 0.000002 -0.000000 0.000493 -0.033900 0.003749 0.380655 30 C 0.000000 -0.000000 0.003400 0.003581 -0.039367 -0.040252 31 C 0.000000 0.000000 -0.000198 -0.000182 -0.005263 -0.005429 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000006 -0.000003 -0.000000 0.000010 0.000000 -0.000000 34 H 0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000193 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 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -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 -0.000097 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461380 -0.000000 0.002290 -0.000009 -0.000001 0.000000 44 H -0.000000 0.495234 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002290 -0.000000 0.531459 -0.000129 -0.004219 0.000014 46 H -0.000009 -0.000000 -0.000129 0.520313 0.000014 -0.004218 47 H -0.000001 -0.000000 -0.004219 0.000014 0.515759 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004218 -0.000128 0.517406 Mulliken charges: 1 1 S 0.310491 2 F -0.298762 3 F -0.297987 4 O -0.583779 5 N -0.285019 6 N -0.468712 7 N -0.329145 8 N -0.517105 9 N -0.540688 10 C 0.215090 11 C -0.149258 12 C -0.113499 13 C -0.008463 14 C -0.381908 15 C 0.035189 16 C 0.338956 17 C -0.153849 18 C 0.256306 19 C -0.241249 20 C -0.191524 21 C 0.277500 22 C -0.392212 23 C 0.360753 24 C 0.054525 25 C 0.209719 26 C -0.158487 27 C -0.148574 28 C -0.118022 29 C -0.111483 30 C 0.037587 31 C 0.280930 32 H 0.164341 33 H 0.197993 34 H 0.185224 35 H 0.160587 36 H 0.145079 37 H 0.146293 38 H 0.351291 39 H 0.161604 40 H 0.179920 41 H 0.166363 42 H 0.200765 43 H 0.204395 44 H 0.176711 45 H 0.160076 46 H 0.166411 47 H 0.173384 48 H 0.172244 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310491 2 F -0.298762 3 F -0.297987 4 O -0.232488 5 N -0.285019 6 N -0.468712 7 N -0.329145 8 N -0.517105 9 N -0.540688 10 C 0.215090 11 C 0.015083 12 C 0.269718 13 C -0.008463 14 C 0.070051 15 C 0.035189 16 C 0.338956 17 C 0.007755 18 C 0.256306 19 C -0.061329 20 C -0.025161 21 C 0.478265 22 C -0.187817 23 C 0.360753 24 C 0.054525 25 C 0.386429 26 C 0.001589 27 C 0.017837 28 C 0.055362 29 C 0.060761 30 C 0.037587 31 C 0.280930 Electronic spatial extent (au): = 17453.5254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4578 Y= -3.3313 Z= 5.5800 Tot= 8.4866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.5738 YY= -190.2726 ZZ= -164.7249 XY= -4.4641 XZ= 26.0778 YZ= -5.9912 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3834 YY= 11.9178 ZZ= 37.4656 XY= -4.4641 XZ= 26.0778 YZ= -5.9912 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -634.1568 YYY= 9.0401 ZZZ= -34.4942 XYY= 11.5000 XXY= -136.7320 XXZ= 231.1087 XZZ= -26.6304 YZZ= 14.9196 YYZ= -36.9220 XYZ= 26.8430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25731.5561 YYYY= -2996.8926 ZZZZ= -1930.7171 XXXY= -648.0074 XXXZ= 1707.0683 YYYX= 376.3463 YYYZ= 14.3097 ZZZX= 47.5950 ZZZY= 128.2940 XXYY= -3897.2941 XXZZ= -3372.0399 YYZZ= -815.0437 XXYZ= 86.6960 YYXZ= 61.2104 ZZXY= -46.4210 N-N= 3.090336144061D+03 E-N=-1.038064907956D+04 KE= 1.781230823306D+03 YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 9 00:36:16 2023. Job cpu time: 1 days 15 hours 38 minutes 28.1 seconds. Elapsed time: 0 days 9 hours 55 minutes 18.7 seconds. File lengths (MBytes): RWF= 401 Int= 0 D2E= 0 Chk= 29 Scr= 1